Siesta Version : v4.1-b4-351 Architecture : x86_64-linux-n-62-26-19 Compiler version: GNU Fortran (GCC) 9.3.0 Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis PARALLEL version NetCDF support NetCDF-4 support NetCDF-4 MPI-IO support METIS ordering support Lua support * Running on 8 nodes in parallel >> Start of run: 22-JAN-2021 21:45:11 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input reinit: Dumped input in INPUT_TMP.42597 ************************** Dump of input data file **************************** SystemName Water molecule -- md anneal SystemLabel h2o NumberOfAtoms 3 NumberOfSpecies 2 MeshCutoff 100 Ry %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 1 H %endblock ChemicalSpeciesLabel LatticeConstant 8.0 Ang %block LatticeVectors 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.8 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.000 0.000 0.000 1 0.757 0.586 0.000 2 -0.757 0.586 0.000 2 %endblock AtomicCoordinatesAndAtomicSpecies Solution.Method diagon MeshCutoff 100 Ry WriteCoorStep .true. WriteForces .true. WriteMDHistory .true. MD.UseSaveXV T MD.TypeOfRun Anneal MD.InitialTemperature 600 K MD.TargetTemperature 0 K MD.Initial.Time.Step 1 MD.Final.Time.Step 20 MD.Length.Time.Step 0.2 fs ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: Water molecule -- md anneal reinit: ----------------------------------------------------------------------- reinit: System Label: h2o reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Atomic number: 8 Label: O Species number: 2 Atomic number: 1 Label: H Ground state valence configuration: 2s02 2p04 Reading pseudopotential information in formatted form from O.psf Valence configuration for pseudopotential generation: 2s( 2.00) rc: 1.14 2p( 4.00) rc: 1.14 3d( 0.00) rc: 1.14 4f( 0.00) rc: 1.14 Ground state valence configuration: 1s01 Reading pseudopotential information in formatted form from H.psf Valence configuration for pseudopotential generation: 1s( 1.00) rc: 1.25 2p( 0.00) rc: 1.25 3d( 0.00) rc: 1.25 4f( 0.00) rc: 1.25 For O, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. For H, standard SIESTA heuristics set lmxkb to 2 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. =============================================================================== O Z= 8 Mass= 16.000 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=2 i=1 nzeta=2 polorb=0 (2s) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 0.0000 0.0000 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=2 i=1 nzeta=2 polorb=1 (2p) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 0.0000 0.0000 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for O (Z = 8) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Valence charge for ps generation: 6.00000 xc_check: Exchange-correlation functional: xc_check: Ceperley-Alder V l=0 = -2*Zval/r beyond r= 1.1278 V l=1 = -2*Zval/r beyond r= 1.1278 V l=2 = -2*Zval/r beyond r= 1.1278 V l=3 = -2*Zval/r beyond r= 1.1138 All V_l potentials equal beyond r= 1.1278 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.1278 VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 atom: Maximum radius for r*vlocal+2*Zval: 1.18566 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910 l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047 l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484 l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 2s SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 3.305093 energy = -1.723766 kinetic = 1.614911 potential(screened) = -3.338677 potential(ionic) = -11.304675 izeta = 2 rmatch = 2.510382 splitnorm = 0.150000 energy = -1.471299 kinetic = 2.446434 potential(screened) = -3.917732 potential(ionic) = -12.476133 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 2p SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 3.937239 energy = -0.658841 kinetic = 5.005986 potential(screened) = -5.664827 potential(ionic) = -13.452360 izeta = 2 rmatch = 2.541963 splitnorm = 0.150000 energy = -0.367441 kinetic = 7.530509 potential(screened) = -7.897949 potential(ionic) = -16.611953 POLgen: Perturbative polarization orbital with L= 2 POLgen: Polarization orbital for state 2p izeta = 1 rc = 3.937239 energy = 2.398520 kinetic = 4.716729 potential(screened) = -2.318209 potential(ionic) = -8.603170 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 2s( 2.00) 2p( 4.00) Vna: chval, zval: 6.00000 6.00000 Vna: Cut-off radius for the neutral-atom potential: 3.937239 atom: _________________________________________________________________________ =============================================================================== H Z= 1 Mass= 1.0100 Charge= 0.17977+309 Lmxo=0 Lmxkb= 2 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=1 i=1 nzeta=2 polorb=1 (1s) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 0.0000 0.0000 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for H (Z = 1) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Valence charge for ps generation: 1.00000 xc_check: Exchange-correlation functional: xc_check: Ceperley-Alder V l=0 = -2*Zval/r beyond r= 1.2343 V l=1 = -2*Zval/r beyond r= 1.2189 V l=2 = -2*Zval/r beyond r= 1.2189 All V_l potentials equal beyond r= 1.2343 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.2343 VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 atom: Maximum radius for r*vlocal+2*Zval: 1.21892 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422 l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697 l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281 KBgen: Total number of Kleinman-Bylander projectors: 9 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 1s SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 4.828263 energy = -0.449375 kinetic = 0.929372 potential(screened) = -1.378747 potential(ionic) = -1.915047 izeta = 2 rmatch = 3.854947 splitnorm = 0.150000 energy = -0.336153 kinetic = 1.505294 potential(screened) = -1.841447 potential(ionic) = -2.413582 POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 1s izeta = 1 rc = 4.828263 energy = 0.706972 kinetic = 1.396397 potential(screened) = -0.689424 potential(ionic) = -1.169792 atom: Total number of Sankey-type orbitals: 5 atm_pop: Valence configuration (for local Pseudopot. screening): 1s( 1.00) Vna: chval, zval: 1.00000 1.00000 Vna: Cut-off radius for the neutral-atom potential: 4.828263 atom: _________________________________________________________________________ prinput: Basis input ---------------------------------------------------------- PAO.BasisType split %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 1 H # Species index, atomic number, species label %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set O 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 3.305 2.510 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 3.937 2.542 1.000 1.000 H 1 # Species label, number of l-shells n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.828 3.855 1.000 1.000 %endblock PAO.Basis prinput: ---------------------------------------------------------------------- Dumping basis to NetCDF file O.ion.nc Dumping basis to NetCDF file H.ion.nc coor: Atomic-coordinates input format = Cartesian coordinates coor: (in Angstroms) siesta: WARNING: XV file not found siesta: Atomic coordinates (Bohr) and species siesta: 0.00000 0.00000 0.00000 1 1 siesta: 1.43052 1.10738 0.00000 2 2 siesta: -1.43052 1.10738 0.00000 2 3 siesta: System type = molecule initatomlists: Number of atoms, orbitals, and projectors: 3 23 34 siesta: ******************** Simulation parameters **************************** siesta: siesta: The following are some of the parameters of the simulation. siesta: A complete list of the parameters used, including default values, siesta: can be found in file out.fdf siesta: redata: Spin configuration = none redata: Number of spin components = 1 redata: Time-Reversal Symmetry = T redata: Spin spiral = F redata: Long output = F redata: Number of Atomic Species = 2 redata: Charge density info will appear in .RHO file redata: Write Mulliken Pop. = NO redata: Matel table size (NRTAB) = 1024 redata: Mesh Cutoff = 100.0000 Ry redata: Net charge of the system = 0.0000 |e| redata: Min. number of SCF Iter = 0 redata: Max. number of SCF Iter = 1000 redata: SCF convergence failure will abort job redata: SCF mix quantity = Hamiltonian redata: Mix DM or H after convergence = F redata: Recompute H after scf cycle = F redata: Mix DM in first SCF step = T redata: Write Pulay info on disk = F redata: New DM Occupancy tolerance = 0.000000000001 redata: No kicks to SCF redata: DM Mixing Weight for Kicks = 0.5000 redata: Require Harris convergence for SCF = F redata: Harris energy tolerance for SCF = 0.000100 eV redata: Require DM convergence for SCF = T redata: DM tolerance for SCF = 0.000100 redata: Require EDM convergence for SCF = F redata: EDM tolerance for SCF = 0.001000 eV redata: Require H convergence for SCF = T redata: Hamiltonian tolerance for SCF = 0.001000 eV redata: Require (free) Energy convergence for SCF = F redata: (free) Energy tolerance for SCF = 0.000100 eV redata: Using Saved Data (generic) = F redata: Use continuation files for DM = F redata: Neglect nonoverlap interactions = F redata: Method of Calculation = Diagonalization redata: Electronic Temperature = 299.9869 K redata: Fix the spin of the system = F redata: Dynamics option = Annealing MD run redata: Initial MD time step = 1 redata: Final MD time step = 20 redata: Length of MD time step = 0.2000 fs redata: Initial Temperature of MD run = 600.0000 K redata: Annealing Option = Temperature and Pressure redata: Target Temperature = 0.0000 Kelvin redata: Target Pressure = 0.0000 eV/Ang**3 redata: Annealing Relaxation Time = 100.0000 fs redata: Approx. Bulk Modulus = 0.6241 eV/Ang**3 mix.SCF: Pulay mixing = Pulay mix.SCF: Variant = stable mix.SCF: History steps = 2 mix.SCF: Linear mixing weight = 0.250000 mix.SCF: Mixing weight = 0.250000 mix.SCF: SVD condition = 0.1000E-07 redata: Save all siesta data in one NC = F redata: *********************************************************************** %block SCF.Mixers Pulay %endblock SCF.Mixers %block SCF.Mixer.Pulay # Mixing method method pulay variant stable # Mixing options weight 0.2500 weight.linear 0.2500 history 2 %endblock SCF.Mixer.Pulay Size of DM history Fstack: 1 Total number of electrons: 8.000000 Total ionic charge: 8.000000 * ProcessorY, Blocksize: 2 3 * Orbital distribution balance (max,min): 3 2 Kpoints in: 1 . Kpoints trimmed: 1 siesta: k-grid: Number of k-points = 1 siesta: k-grid: Cutoff (effective) = 3.200 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 1 0 0 0.000 siesta: k-grid: 0 1 0 0.000 siesta: k-grid: 0 0 1 0.000 diag: Algorithm = D&C diag: Parallel over k = F diag: Use parallel 2D distribution = T diag: Parallel block-size = 3 diag: Parallel distribution = 2 x 4 diag: Used triangular part = Lower diag: Absolute tolerance = 0.100E-15 diag: Orthogonalization factor = 0.100E-05 diag: Memory factor = 1.0000 ts: ************************************************************** ts: Save H and S matrices = F ts: Save DM and EDM matrices = F ts: Only save the overlap matrix S = F ts: ************************************************************** ************************ Begin: TS CHECKS AND WARNINGS ************************ ************************ End: TS CHECKS AND WARNINGS ************************** ==================================== Begin MD step = 1 ==================================== outcoor: Atomic coordinates (Ang): 0.00000000 0.00000000 0.00000000 1 1 O 0.75700000 0.58600000 0.00000000 2 2 H -0.75700000 0.58600000 0.00000000 2 3 H outcell: Unit cell vectors (Ang): 8.000000 0.000000 0.000000 0.000000 8.000000 0.000000 0.000000 0.000000 6.400000 outcell: Cell vector modules (Ang) : 8.000000 8.000000 6.400000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6000 refcount: 1> new_DM -- step: 1 Initializing Density Matrix... DM filled with atomic data: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.960 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 8 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 9: 20 5 10: 25 7: 25 1: 7 6 1: 10 1: 6 9: 20 7 10: 25 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5165 stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -82.119669 siesta: Eions = 815.854478 siesta: Ena = 175.155695 siesta: Ekin = 377.531314 siesta: Enl = -69.272321 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -17.548253 siesta: DUscf = 2.107478 siesta: DUext = 0.000000 siesta: Exc = -117.110096 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -466.820729 siesta: Etot = -464.990661 siesta: FreeEng = -464.990661 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -466.820729 -464.990661 -464.990661 1.433758 -4.421566 7.362816 timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.50 scf: 2 -466.222677 -465.720515 -465.720515 0.059267 -3.209848 2.873260 scf: 3 -465.834534 -465.817252 -465.817252 0.028397 -2.390871 0.344099 scf: 4 -465.822842 -465.820237 -465.820237 0.010402 -2.315513 0.265656 scf: 5 -465.822394 -465.821750 -465.821750 0.021596 -2.104162 0.064327 scf: 6 -465.821894 -465.821832 -465.821832 0.000473 -2.074057 0.029944 scf: 7 -465.821907 -465.821875 -465.821875 0.000931 -2.076615 0.020268 scf: 8 -465.821906 -465.821892 -465.821892 0.000897 -2.081282 0.012963 scf: 9 -465.821896 -465.821895 -465.821895 0.000620 -2.087336 0.005007 scf: 10 -465.821894 -465.821895 -465.821895 0.000099 -2.089924 0.002495 scf: 11 -465.821895 -465.821895 -465.821895 0.000039 -2.090352 0.001641 scf: 12 -465.821895 -465.821895 -465.821895 0.000042 -2.090515 0.000723 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000415343 max |H_out - H_in| (eV) : 0.0007228882 SCF cycle converged after 12 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8219 siesta: E_KS - E_eggbox = -465.8219 siesta: Atomic forces (eV/Ang): 1 0.000000 -0.692488 0.000000 2 0.665998 0.319146 -0.000000 3 -0.665998 0.319146 -0.000000 ---------------------------------------- Tot -0.000000 -0.054197 0.000000 ---------------------------------------- Max 0.692488 Res 0.417713 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.692488 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.36 -2.33 -1.07 -0.00 0.08 0.36 (Free)E + p*V (eV/cell) -465.1609 Target enthalpy (eV/cell) -465.8219 siesta: Stress tensor (static) (eV/Ang**3): -0.002568 0.000000 0.000000 -0.000000 -0.001104 0.000000 0.000000 0.000000 -0.000417 siesta: Pressure (static): 2.18394413 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002718 0.000223 0.000048 0.000223 -0.001456 -0.000003 0.000048 -0.000003 -0.000667 siesta: Pressure (total): 2.58550296 kBar Anneal: Kinetic Energy= 1.1399990885723065E-002 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021414919995 siesta: Temp_ion = 598.800 K ==================================== Begin MD step = 2 ==================================== outcoor: Atomic coordinates (Ang): 0.00019044 -0.00042345 0.00038829 1 1 O 0.75259901 0.59325569 -0.00010608 2 2 H -0.75561594 0.58544756 -0.00604507 2 3 H outcell: Unit cell vectors (Ang): 8.000070 0.000000 0.000000 0.000000 8.000037 0.000000 0.000000 0.000000 6.400014 outcell: Cell vector modules (Ang) : 8.000070 8.000037 6.400014 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6064 refcount: 1> new_DM -- step: 2 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.958 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 8 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 9: 20 5 10: 25 7: 25 1: 7 6 1: 10 1: 6 9: 20 7 10: 25 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5155 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.816531 -465.820197 -465.820197 0.005374 -2.111905 0.037640 scf: 2 -465.820041 -465.820181 -465.820181 0.001401 -2.135004 0.054259 scf: 3 -465.820284 -465.820257 -465.820257 0.000824 -2.121385 0.003760 scf: 4 -465.820259 -465.820258 -465.820258 0.000040 -2.121377 0.002010 scf: 5 -465.820259 -465.820259 -465.820259 0.000061 -2.121438 0.000702 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000608644 max |H_out - H_in| (eV) : 0.0007022672 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8203 siesta: Atomic forces (eV/Ang): 1 0.094988 -0.645008 -0.005299 2 0.653026 0.266913 0.001257 3 -0.750913 0.332048 -0.006797 ---------------------------------------- Tot -0.002899 -0.046047 -0.010840 ---------------------------------------- Max 0.750913 Res 0.421234 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.750913 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.56 -2.24 -1.07 0.01 0.06 0.56 (Free)E + p*V (eV/cell) -465.1494 Target enthalpy (eV/cell) -465.8203 siesta: Stress tensor (static) (eV/Ang**3): -0.002698 0.000124 -0.000011 0.000124 -0.001048 0.000006 -0.000013 0.000006 -0.000417 siesta: Pressure (static): 2.22335278 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002848 0.000347 0.000037 0.000347 -0.001399 0.000003 0.000035 0.000004 -0.000667 siesta: Pressure (total): 2.62410598 kBar Anneal: Kinetic Energy= 1.1234558161011222E-002 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021393601630 siesta: Temp_ion = 590.110 K ==================================== Begin MD step = 3 ==================================== outcoor: Atomic coordinates (Ang): 0.00038278 -0.00086148 0.00077568 1 1 O 0.74845451 0.60059801 -0.00021147 2 2 H -0.75451950 0.58502199 -0.01208064 2 3 H outcell: Unit cell vectors (Ang): 8.000142 0.000000 0.000000 0.000000 8.000074 0.000000 0.000000 0.000000 6.400027 outcell: Cell vector modules (Ang) : 8.000142 8.000074 6.400027 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6128 refcount: 1> new_DM -- step: 3 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.956 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 8 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 9: 20 5 10: 25 7: 25 1: 7 6 1: 10 1: 6 9: 20 7 10: 25 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5157 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.818499 -465.818615 -465.818615 0.005396 -2.142563 0.042768 scf: 2 -465.818396 -465.818584 -465.818584 0.001627 -2.169029 0.063175 scf: 3 -465.818715 -465.818681 -465.818681 0.000964 -2.153253 0.004075 scf: 4 -465.818683 -465.818682 -465.818682 0.000041 -2.153310 0.002201 scf: 5 -465.818684 -465.818683 -465.818683 0.000063 -2.153459 0.000657 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000631754 max |H_out - H_in| (eV) : 0.0006574151 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8187 siesta: Atomic forces (eV/Ang): 1 0.188005 -0.577369 -0.010205 2 0.627017 0.205147 0.002834 3 -0.820516 0.334583 -0.013502 ---------------------------------------- Tot -0.005494 -0.037640 -0.020873 ---------------------------------------- Max 0.820516 Res 0.420241 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.820516 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.66 -2.11 -1.07 0.02 0.02 0.73 (Free)E + p*V (eV/cell) -465.1509 Target enthalpy (eV/cell) -465.8187 siesta: Stress tensor (static) (eV/Ang**3): -0.002775 0.000247 -0.000025 0.000246 -0.000959 0.000012 -0.000026 0.000012 -0.000417 siesta: Pressure (static): 2.21722344 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002906 0.000458 0.000013 0.000458 -0.001320 0.000015 0.000011 0.000015 -0.000665 siesta: Pressure (total): 2.61215475 kBar Anneal: Kinetic Energy= 1.1073685651262571E-002 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021352931912 siesta: Temp_ion = 581.660 K ==================================== Begin MD step = 4 ==================================== outcoor: Atomic coordinates (Ang): 0.00057924 -0.00131245 0.00116205 1 1 O 0.74455603 0.60800329 -0.00031558 2 2 H -0.75373636 0.58472391 -0.01810927 2 3 H outcell: Unit cell vectors (Ang): 8.000216 0.000000 0.000000 0.000000 8.000108 0.000000 0.000000 0.000000 6.400041 outcell: Cell vector modules (Ang) : 8.000216 8.000108 6.400041 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6192 refcount: 1> new_DM -- step: 4 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.954 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 8 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 9: 20 5 10: 25 7: 25 1: 7 6 1: 10 1: 6 9: 20 7 10: 25 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5142 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.820573 -465.817113 -465.817113 0.005444 -2.173877 0.048118 scf: 2 -465.816815 -465.817062 -465.817062 0.001847 -2.203657 0.072639 scf: 3 -465.817228 -465.817185 -465.817185 0.001105 -2.185707 0.004304 scf: 4 -465.817187 -465.817186 -465.817186 0.000042 -2.185819 0.002350 scf: 5 -465.817188 -465.817187 -465.817187 0.000066 -2.186046 0.000654 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000658370 max |H_out - H_in| (eV) : 0.0006536883 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8172 siesta: Atomic forces (eV/Ang): 1 0.276054 -0.489119 -0.015292 2 0.588865 0.134925 0.005016 3 -0.872559 0.325772 -0.020239 ---------------------------------------- Tot -0.007639 -0.028421 -0.030515 ---------------------------------------- Max 0.872559 Res 0.414804 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.872559 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.66 -1.93 -1.06 0.04 -0.02 0.90 (Free)E + p*V (eV/cell) -465.1643 Target enthalpy (eV/cell) -465.8172 siesta: Stress tensor (static) (eV/Ang**3): -0.002797 0.000363 -0.000039 0.000363 -0.000839 0.000017 -0.000041 0.000018 -0.000416 siesta: Pressure (static): 2.16454844 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002910 0.000564 -0.000013 0.000564 -0.001207 0.000026 -0.000015 0.000026 -0.000664 siesta: Pressure (total): 2.55381831 kBar Anneal: Kinetic Energy= 1.0919202069243034E-002 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021322789083 siesta: Temp_ion = 573.546 K ==================================== Begin MD step = 5 ==================================== outcoor: Atomic coordinates (Ang): 0.00078191 -0.00177423 0.00154729 1 1 O 0.74088848 0.61544474 -0.00041758 2 2 H -0.75328549 0.58454969 -0.02413354 2 3 H outcell: Unit cell vectors (Ang): 8.000291 0.000000 0.000000 0.000000 8.000139 0.000000 0.000000 0.000000 6.400055 outcell: Cell vector modules (Ang) : 8.000291 8.000139 6.400055 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6255 refcount: 1> new_DM -- step: 5 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.952 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 8 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 9: 20 5 10: 25 7: 25 1: 7 6 1: 10 1: 6 9: 20 7 10: 25 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5148 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.822665 -465.815686 -465.815686 0.005491 -2.205644 0.053166 scf: 2 -465.815296 -465.815608 -465.815608 0.002056 -2.238532 0.081704 scf: 3 -465.815819 -465.815765 -465.815765 0.001239 -2.218535 0.004421 scf: 4 -465.815768 -465.815767 -465.815767 0.000043 -2.218695 0.002433 scf: 5 -465.815768 -465.815767 -465.815767 0.000068 -2.218992 0.000661 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000680728 max |H_out - H_in| (eV) : 0.0006613252 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8158 siesta: Atomic forces (eV/Ang): 1 0.355451 -0.381663 -0.021368 2 0.540718 0.057261 0.007775 3 -0.906185 0.305068 -0.026526 ---------------------------------------- Tot -0.010016 -0.019334 -0.040118 ---------------------------------------- Max 0.906185 Res 0.405945 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.906185 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.59 -1.70 -1.06 0.06 -0.07 1.06 (Free)E + p*V (eV/cell) -465.1885 Target enthalpy (eV/cell) -465.8158 siesta: Stress tensor (static) (eV/Ang**3): -0.002769 0.000471 -0.000055 0.000470 -0.000688 0.000021 -0.000057 0.000022 -0.000417 siesta: Pressure (static): 2.06956798 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002868 0.000661 -0.000041 0.000660 -0.001062 0.000035 -0.000043 0.000035 -0.000665 siesta: Pressure (total): 2.45340123 kBar Anneal: Kinetic Energy= 1.0770801223632791E-002 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021340229015 siesta: Temp_ion = 565.751 K ==================================== Begin MD step = 6 ==================================== outcoor: Atomic coordinates (Ang): 0.00099268 -0.00224422 0.00193124 1 1 O 0.73743304 0.62289276 -0.00051643 2 2 H -0.75317888 0.58449116 -0.03015583 2 3 H outcell: Unit cell vectors (Ang): 8.000364 0.000000 0.000000 0.000000 8.000166 0.000000 0.000000 0.000000 6.400068 outcell: Cell vector modules (Ang) : 8.000364 8.000166 6.400068 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6315 refcount: 1> new_DM -- step: 6 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.950 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 8 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 9: 20 5 10: 25 7: 25 1: 7 6 1: 10 1: 6 9: 20 7 10: 25 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5157 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.824657 -465.814295 -465.814295 0.005535 -2.237695 0.057792 scf: 2 -465.813825 -465.814205 -465.814205 0.002249 -2.273409 0.090215 scf: 3 -465.814446 -465.814381 -465.814381 0.001364 -2.251541 0.004445 scf: 4 -465.814384 -465.814383 -465.814383 0.000044 -2.251740 0.002461 scf: 5 -465.814384 -465.814383 -465.814383 0.000070 -2.252099 0.000680 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000700654 max |H_out - H_in| (eV) : 0.0006801501 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8144 siesta: Atomic forces (eV/Ang): 1 0.424544 -0.256177 -0.028457 2 0.484481 -0.026699 0.011063 3 -0.920960 0.272474 -0.031900 ---------------------------------------- Tot -0.011935 -0.010402 -0.049294 ---------------------------------------- Max 0.920960 Res 0.395201 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.920960 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.45 -1.42 -1.06 0.07 -0.11 1.19 (Free)E + p*V (eV/cell) -465.2236 Target enthalpy (eV/cell) -465.8144 siesta: Stress tensor (static) (eV/Ang**3): -0.002692 0.000567 -0.000070 0.000566 -0.000508 0.000024 -0.000072 0.000024 -0.000418 siesta: Pressure (static): 1.93193087 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002778 0.000746 -0.000069 0.000746 -0.000884 0.000042 -0.000071 0.000042 -0.000665 siesta: Pressure (total): 2.31054168 kBar Anneal: Kinetic Energy= 1.0625865595195729E-002 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021349405195 siesta: Temp_ion = 558.138 K ==================================== Begin MD step = 7 ==================================== outcoor: Atomic coordinates (Ang): 0.00121319 -0.00271939 0.00231374 1 1 O 0.73416788 0.63031545 -0.00061088 2 2 H -0.75342131 0.58453568 -0.03617819 2 3 H outcell: Unit cell vectors (Ang): 8.000435 0.000000 0.000000 0.000000 8.000189 0.000000 0.000000 0.000000 6.400082 outcell: Cell vector modules (Ang) : 8.000435 8.000189 6.400082 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6372 refcount: 1> new_DM -- step: 7 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.948 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 8 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 9: 20 5 10: 25 7: 25 1: 7 6 1: 10 1: 6 9: 20 7 10: 25 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5159 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.826421 -465.812889 -465.812889 0.005577 -2.269859 0.061890 scf: 2 -465.812327 -465.812776 -465.812776 0.002421 -2.308053 0.097957 scf: 3 -465.813056 -465.812981 -465.812981 0.001476 -2.284527 0.004392 scf: 4 -465.812984 -465.812983 -465.812983 0.000044 -2.284759 0.002443 scf: 5 -465.812984 -465.812983 -465.812983 0.000072 -2.285171 0.000713 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000719618 max |H_out - H_in| (eV) : 0.0007128226 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8130 siesta: Atomic forces (eV/Ang): 1 0.481360 -0.114070 -0.037318 2 0.422216 -0.115657 0.014839 3 -0.917298 0.228253 -0.035992 ---------------------------------------- Tot -0.013722 -0.001474 -0.058471 ---------------------------------------- Max 0.917298 Res 0.384824 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.917298 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.24 -1.08 -1.07 0.08 -0.16 1.31 (Free)E + p*V (eV/cell) -465.2683 Target enthalpy (eV/cell) -465.8130 siesta: Stress tensor (static) (eV/Ang**3): -0.002570 0.000648 -0.000085 0.000648 -0.000301 0.000024 -0.000086 0.000024 -0.000419 siesta: Pressure (static): 1.75681028 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002647 0.000818 -0.000097 0.000818 -0.000677 0.000047 -0.000099 0.000047 -0.000665 siesta: Pressure (total): 2.13032089 kBar Anneal: Kinetic Energy= 1.0479895318708739E-002 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021369592178 siesta: Temp_ion = 550.471 K ==================================== Begin MD step = 8 ==================================== outcoor: Atomic coordinates (Ang): 0.00144478 -0.00319635 0.00269459 1 1 O 0.73106893 0.63767907 -0.00069953 2 2 H -0.75401062 0.58466622 -0.04220217 2 3 H outcell: Unit cell vectors (Ang): 8.000502 0.000000 0.000000 0.000000 8.000206 0.000000 0.000000 0.000000 6.400096 outcell: Cell vector modules (Ang) : 8.000502 8.000206 6.400096 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6424 refcount: 1> new_DM -- step: 8 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.946 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 8 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 9: 20 5 10: 25 7: 25 1: 7 6 1: 10 1: 6 9: 20 7 10: 25 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5148 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.827807 -465.811389 -465.811389 0.005615 -2.301955 0.065379 scf: 2 -465.810739 -465.811253 -465.811253 0.002570 -2.342238 0.104763 scf: 3 -465.811572 -465.811487 -465.811487 0.001575 -2.317298 0.004273 scf: 4 -465.811490 -465.811489 -465.811489 0.000045 -2.317556 0.002385 scf: 5 -465.811490 -465.811489 -465.811489 0.000074 -2.318013 0.000737 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000738353 max |H_out - H_in| (eV) : 0.0007366221 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8115 siesta: Atomic forces (eV/Ang): 1 0.524329 0.041245 -0.048038 2 0.355886 -0.208215 0.019022 3 -0.895751 0.173097 -0.038424 ---------------------------------------- Tot -0.015537 0.006127 -0.067440 ---------------------------------------- Max 0.895751 Res 0.377581 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.895751 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.98 -0.71 -1.07 0.08 -0.20 1.40 (Free)E + p*V (eV/cell) -465.3210 Target enthalpy (eV/cell) -465.8115 siesta: Stress tensor (static) (eV/Ang**3): -0.002410 0.000714 -0.000097 0.000713 -0.000073 0.000022 -0.000099 0.000022 -0.000420 siesta: Pressure (static): 1.55021226 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002481 0.000875 -0.000123 0.000875 -0.000445 0.000048 -0.000125 0.000048 -0.000666 siesta: Pressure (total): 1.91858682 kBar Anneal: Kinetic Energy= 1.0327108434862026E-002 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021409663837 siesta: Temp_ion = 542.445 K ==================================== Begin MD step = 9 ==================================== outcoor: Atomic coordinates (Ang): 0.00168845 -0.00367136 0.00307353 1 1 O 0.72811064 0.64494859 -0.00078079 2 2 H -0.75493785 0.58486166 -0.04822868 2 3 H outcell: Unit cell vectors (Ang): 8.000566 0.000000 0.000000 0.000000 8.000217 0.000000 0.000000 0.000000 6.400109 outcell: Cell vector modules (Ang) : 8.000566 8.000217 6.400109 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6471 refcount: 1> new_DM -- step: 9 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.944 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 8 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 9: 20 5 10: 25 7: 25 1: 7 6 1: 10 1: 6 9: 20 7 10: 25 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5156 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.828664 -465.809706 -465.809706 0.005649 -2.333813 0.068162 scf: 2 -465.808977 -465.809549 -465.809549 0.002690 -2.375733 0.110452 scf: 3 -465.809903 -465.809809 -465.809809 0.001656 -2.349662 0.004100 scf: 4 -465.809811 -465.809810 -465.809810 0.000046 -2.349938 0.002295 scf: 5 -465.809811 -465.809811 -465.809811 0.000076 -2.350431 0.000751 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000757552 max |H_out - H_in| (eV) : 0.0007510311 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8098 siesta: Atomic forces (eV/Ang): 1 0.552874 0.207894 -0.061005 2 0.287788 -0.302801 0.023589 3 -0.857294 0.107952 -0.038873 ---------------------------------------- Tot -0.016632 0.013045 -0.076289 ---------------------------------------- Max 0.857294 Res 0.376504 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.857294 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.66 -0.30 -1.07 0.07 -0.24 1.46 (Free)E + p*V (eV/cell) -465.3809 Target enthalpy (eV/cell) -465.8098 siesta: Stress tensor (static) (eV/Ang**3): -0.002218 0.000761 -0.000107 0.000760 0.000177 0.000016 -0.000108 0.000016 -0.000420 siesta: Pressure (static): 1.31446975 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002286 0.000915 -0.000146 0.000914 -0.000188 0.000044 -0.000148 0.000045 -0.000667 siesta: Pressure (total): 1.67746924 kBar Anneal: Kinetic Energy= 1.0161117365229474E-002 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021425307277 siesta: Temp_ion = 533.726 K ==================================== Begin MD step = 10 ==================================== outcoor: Atomic coordinates (Ang): 0.00194487 -0.00414044 0.00345026 1 1 O 0.72526685 0.65208829 -0.00085294 2 2 H -0.75618770 0.58509714 -0.05425788 2 3 H outcell: Unit cell vectors (Ang): 8.000625 0.000000 0.000000 0.000000 8.000222 0.000000 0.000000 0.000000 6.400123 outcell: Cell vector modules (Ang) : 8.000625 8.000222 6.400123 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6512 refcount: 1> new_DM -- step: 10 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.943 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 8 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 9: 20 5 10: 25 7: 25 1: 7 6 1: 10 1: 6 9: 20 7 10: 25 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5160 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.828837 -465.807739 -465.807739 0.005677 -2.365246 0.070173 scf: 2 -465.806944 -465.807564 -465.807564 0.002780 -2.408319 0.114889 scf: 3 -465.807946 -465.807845 -465.807845 0.001718 -2.381421 0.003884 scf: 4 -465.807847 -465.807846 -465.807846 0.000046 -2.381710 0.002178 scf: 5 -465.807848 -465.807847 -465.807847 0.000078 -2.382230 0.000756 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000777459 max |H_out - H_in| (eV) : 0.0007557535 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8078 siesta: Atomic forces (eV/Ang): 1 0.566828 0.382563 -0.076419 2 0.219579 -0.397546 0.028402 3 -0.803889 0.034229 -0.037178 ---------------------------------------- Tot -0.017481 0.019247 -0.085194 ---------------------------------------- Max 0.803889 Res 0.384324 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.803889 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.31 0.14 -1.07 0.06 -0.27 1.50 (Free)E + p*V (eV/cell) -465.4462 Target enthalpy (eV/cell) -465.8078 siesta: Stress tensor (static) (eV/Ang**3): -0.002001 0.000789 -0.000113 0.000789 0.000442 0.000006 -0.000115 0.000006 -0.000421 siesta: Pressure (static): 1.05719649 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002069 0.000936 -0.000166 0.000936 0.000088 0.000036 -0.000168 0.000036 -0.000667 siesta: Pressure (total): 1.41435743 kBar Anneal: Kinetic Energy= 9.9758265514424318E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021437897386 siesta: Temp_ion = 523.994 K ==================================== Begin MD step = 11 ==================================== outcoor: Atomic coordinates (Ang): 0.00221433 -0.00459943 0.00382440 1 1 O 0.72251144 0.65906245 -0.00091419 2 2 H -0.75773922 0.58534460 -0.06028914 2 3 H outcell: Unit cell vectors (Ang): 8.000678 0.000000 0.000000 0.000000 8.000220 0.000000 0.000000 0.000000 6.400137 outcell: Cell vector modules (Ang) : 8.000678 8.000220 6.400137 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6547 refcount: 1> new_DM -- step: 11 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 8 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 9: 20 5 10: 25 7: 25 1: 7 6 1: 10 1: 6 9: 20 7 10: 25 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5152 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.828229 -465.805433 -465.805433 0.005701 -2.396078 0.071346 scf: 2 -465.804590 -465.805245 -465.805245 0.002835 -2.439781 0.117937 scf: 3 -465.805647 -465.805541 -465.805541 0.001759 -2.412386 0.003633 scf: 4 -465.805543 -465.805542 -465.805542 0.000047 -2.412681 0.002040 scf: 5 -465.805543 -465.805543 -465.805543 0.000080 -2.413219 0.000751 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000798060 max |H_out - H_in| (eV) : 0.0007507479 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8055 siesta: Atomic forces (eV/Ang): 1 0.566116 0.561853 -0.093952 2 0.152503 -0.490944 0.033463 3 -0.737006 -0.046536 -0.033163 ---------------------------------------- Tot -0.018386 0.024373 -0.093652 ---------------------------------------- Max 0.737006 Res 0.402332 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.737006 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.93 0.61 -1.07 0.04 -0.29 1.51 (Free)E + p*V (eV/cell) -465.5165 Target enthalpy (eV/cell) -465.8055 siesta: Stress tensor (static) (eV/Ang**3): -0.001758 0.000799 -0.000116 0.000799 0.000718 -0.000007 -0.000118 -0.000007 -0.000420 siesta: Pressure (static): 0.77981758 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001827 0.000940 -0.000181 0.000940 0.000378 0.000023 -0.000183 0.000023 -0.000667 siesta: Pressure (total): 1.13046228 kBar Anneal: Kinetic Energy= 9.7662488942559193E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021425948327 siesta: Temp_ion = 512.985 K ==================================== Begin MD step = 12 ==================================== outcoor: Atomic coordinates (Ang): 0.00249680 -0.00504406 0.00419555 1 1 O 0.71981876 0.66583596 -0.00096264 2 2 H -0.75956641 0.58557337 -0.06632093 2 3 H outcell: Unit cell vectors (Ang): 8.000725 0.000000 0.000000 0.000000 8.000209 0.000000 0.000000 0.000000 6.400151 outcell: Cell vector modules (Ang) : 8.000725 8.000209 6.400151 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6575 refcount: 1> new_DM -- step: 12 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.940 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 8 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 9: 20 5 10: 25 7: 25 1: 7 6 1: 10 1: 6 9: 20 7 10: 25 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5166 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.826759 -465.802739 -465.802739 0.005718 -2.426116 0.071640 scf: 2 -465.801868 -465.802543 -465.802543 0.002854 -2.469909 0.119493 scf: 3 -465.802955 -465.802846 -465.802846 0.001778 -2.442364 0.003356 scf: 4 -465.802848 -465.802847 -465.802847 0.000047 -2.442659 0.001886 scf: 5 -465.802849 -465.802848 -465.802848 0.000082 -2.443206 0.000736 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000819282 max |H_out - H_in| (eV) : 0.0007361624 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8028 siesta: Atomic forces (eV/Ang): 1 0.551541 0.742240 -0.113585 2 0.088376 -0.581289 0.038643 3 -0.659127 -0.132776 -0.026834 ---------------------------------------- Tot -0.019210 0.028175 -0.101776 ---------------------------------------- Max 0.742240 Res 0.430506 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.742240 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.52 1.08 -1.07 0.01 -0.31 1.48 (Free)E + p*V (eV/cell) -465.5894 Target enthalpy (eV/cell) -465.8028 siesta: Stress tensor (static) (eV/Ang**3): -0.001500 0.000790 -0.000116 0.000790 0.000998 -0.000024 -0.000118 -0.000024 -0.000419 siesta: Pressure (static): 0.49162441 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001573 0.000925 -0.000192 0.000925 0.000676 0.000005 -0.000194 0.000005 -0.000666 siesta: Pressure (total): 0.83489992 kBar Anneal: Kinetic Energy= 9.5290603453318835E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021377427446 siesta: Temp_ion = 500.527 K ==================================== Begin MD step = 13 ==================================== outcoor: Atomic coordinates (Ang): 0.00279190 -0.00547003 0.00456324 1 1 O 0.71716436 0.67237496 -0.00099634 2 2 H -0.76163915 0.58575080 -0.07235084 2 3 H outcell: Unit cell vectors (Ang): 8.000765 0.000000 0.000000 0.000000 8.000192 0.000000 0.000000 0.000000 6.400164 outcell: Cell vector modules (Ang) : 8.000765 8.000192 6.400164 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6595 refcount: 1> new_DM -- step: 13 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 10: 25 7: 25 1: 8 2 1: 9 7: 25 1: 7 3 11: 25 1: 6 9: 20 4 11: 25 1: 6 1: 8 5 1: 10 1: 6 9: 20 6 1: 10 1: 6 1: 8 7 10: 25 7: 25 9: 20 8 1: 9 7: 25 8: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5158 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.824388 -465.799637 -465.799637 0.005730 -2.455173 0.071030 scf: 2 -465.798761 -465.799437 -465.799437 0.002836 -2.498504 0.119486 scf: 3 -465.799850 -465.799741 -465.799741 0.001773 -2.471162 0.003062 scf: 4 -465.799743 -465.799742 -465.799742 0.000048 -2.471453 0.001722 scf: 5 -465.799743 -465.799743 -465.799743 0.000084 -2.471999 0.000713 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000841019 max |H_out - H_in| (eV) : 0.0007125184 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7997 siesta: Atomic forces (eV/Ang): 1 0.525004 0.921504 -0.135169 2 0.028352 -0.667074 0.043909 3 -0.572733 -0.222617 -0.018279 ---------------------------------------- Tot -0.019377 0.031813 -0.109539 ---------------------------------------- Max 0.921504 Res 0.467702 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.921504 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.10 1.57 -1.06 -0.03 -0.32 1.43 (Free)E + p*V (eV/cell) -465.6638 Target enthalpy (eV/cell) -465.7997 siesta: Stress tensor (static) (eV/Ang**3): -0.001232 0.000766 -0.000111 0.000766 0.001281 -0.000044 -0.000113 -0.000044 -0.000417 siesta: Pressure (static): 0.19676631 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001310 0.000895 -0.000197 0.000895 0.000978 -0.000018 -0.000199 -0.000018 -0.000663 siesta: Pressure (total): 0.53170287 kBar Anneal: Kinetic Energy= 9.2631540930009446E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021299712520 siesta: Temp_ion = 486.560 K ==================================== Begin MD step = 14 ==================================== outcoor: Atomic coordinates (Ang): 0.00309897 -0.00587310 0.00492696 1 1 O 0.71452540 0.67864736 -0.00101333 2 2 H -0.76392420 0.58584293 -0.07837564 2 3 H outcell: Unit cell vectors (Ang): 8.000799 0.000000 0.000000 0.000000 8.000166 0.000000 0.000000 0.000000 6.400178 outcell: Cell vector modules (Ang) : 8.000799 8.000166 6.400178 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6608 refcount: 1> new_DM -- step: 14 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 10: 25 7: 25 1: 8 2 1: 9 7: 25 1: 7 3 11: 25 1: 6 9: 20 4 11: 25 1: 6 1: 8 5 1: 10 1: 6 9: 20 6 1: 10 1: 6 1: 8 7 10: 25 7: 25 9: 20 8 1: 9 7: 25 8: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5154 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.821136 -465.796152 -465.796152 0.005735 -2.483055 0.069505 scf: 2 -465.795295 -465.795955 -465.795955 0.002779 -2.525368 0.117865 scf: 3 -465.796356 -465.796251 -465.796251 0.001744 -2.498589 0.002933 scf: 4 -465.796253 -465.796252 -465.796252 0.000049 -2.498869 0.001701 scf: 5 -465.796253 -465.796253 -465.796253 0.000086 -2.499405 0.000681 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000862421 max |H_out - H_in| (eV) : 0.0006806901 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7963 siesta: Atomic forces (eV/Ang): 1 0.486096 1.095622 -0.158787 2 -0.026327 -0.747002 0.049211 3 -0.479686 -0.314380 -0.007501 ---------------------------------------- Tot -0.019917 0.034240 -0.117077 ---------------------------------------- Max 1.095622 Res 0.511208 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.095622 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.68 2.05 -1.06 -0.07 -0.32 1.36 (Free)E + p*V (eV/cell) -465.7376 Target enthalpy (eV/cell) -465.7963 siesta: Stress tensor (static) (eV/Ang**3): -0.000963 0.000724 -0.000101 0.000724 0.001557 -0.000067 -0.000103 -0.000067 -0.000414 siesta: Pressure (static): -0.09610725 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001048 0.000847 -0.000197 0.000847 0.001278 -0.000046 -0.000198 -0.000046 -0.000660 siesta: Pressure (total): 0.22948167 kBar Anneal: Kinetic Energy= 8.9698013969721994E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021169088718 siesta: Temp_ion = 471.151 K ==================================== Begin MD step = 15 ==================================== outcoor: Atomic coordinates (Ang): 0.00341706 -0.00624914 0.00528616 1 1 O 0.71188113 0.68462339 -0.00101164 2 2 H -0.76638585 0.58581516 -0.08439125 2 3 H outcell: Unit cell vectors (Ang): 8.000826 0.000000 0.000000 0.000000 8.000133 0.000000 0.000000 0.000000 6.400191 outcell: Cell vector modules (Ang) : 8.000826 8.000133 6.400191 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6613 refcount: 1> new_DM -- step: 15 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 10: 25 7: 25 1: 8 2 1: 9 7: 25 1: 7 3 11: 25 1: 6 1: 12 4 11: 25 1: 6 13: 20 5 1: 10 1: 6 9: 20 6 1: 10 1: 6 1: 8 7 10: 25 7: 25 9: 20 8 1: 9 7: 25 8: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5153 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.817070 -465.792346 -465.792346 0.005733 -2.509564 0.067072 scf: 2 -465.791528 -465.792153 -465.792153 0.002682 -2.550318 0.114605 scf: 3 -465.792538 -465.792439 -465.792439 0.001689 -2.524455 0.002885 scf: 4 -465.792441 -465.792440 -465.792440 0.000049 -2.524721 0.001710 scf: 5 -465.792441 -465.792441 -465.792441 0.000088 -2.525238 0.000642 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000882922 max |H_out - H_in| (eV) : 0.0006417773 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7924 siesta: Atomic forces (eV/Ang): 1 0.436690 1.262222 -0.184252 2 -0.074724 -0.819790 0.054482 3 -0.382651 -0.406276 0.005085 ---------------------------------------- Tot -0.020686 0.036156 -0.124685 ---------------------------------------- Max 1.262222 Res 0.558765 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.262222 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.26 2.51 -1.05 -0.12 -0.31 1.25 (Free)E + p*V (eV/cell) -465.8094 Target enthalpy (eV/cell) -465.7924 siesta: Stress tensor (static) (eV/Ang**3): -0.000698 0.000666 -0.000089 0.000666 0.001823 -0.000094 -0.000090 -0.000094 -0.000411 siesta: Pressure (static): -0.38149370 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000789 0.000782 -0.000191 0.000782 0.001568 -0.000078 -0.000193 -0.000078 -0.000655 siesta: Pressure (total): -0.06621643 kBar Anneal: Kinetic Energy= 8.6527564715973716E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000021018134564 siesta: Temp_ion = 454.498 K ==================================== Begin MD step = 16 ==================================== outcoor: Atomic coordinates (Ang): 0.00374495 -0.00659423 0.00564023 1 1 O 0.70921322 0.69027608 -0.00098931 2 2 H -0.76898697 0.58563292 -0.09039292 2 3 H outcell: Unit cell vectors (Ang): 8.000846 0.000000 0.000000 0.000000 8.000092 0.000000 0.000000 0.000000 6.400205 outcell: Cell vector modules (Ang) : 8.000846 8.000092 6.400205 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6612 refcount: 1> new_DM -- step: 16 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 10: 25 7: 25 1: 9 2 1: 9 7: 25 1: 7 3 11: 25 1: 6 1: 12 4 11: 25 1: 6 13: 20 5 1: 10 1: 6 9: 20 6 1: 10 1: 6 1: 8 7 10: 25 7: 25 10: 20 8 1: 9 7: 25 8: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5150 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.812266 -465.788280 -465.788280 0.005726 -2.534497 0.063753 scf: 2 -465.787532 -465.788107 -465.788107 0.002548 -2.573165 0.109709 scf: 3 -465.788455 -465.788364 -465.788364 0.001610 -2.548565 0.002834 scf: 4 -465.788366 -465.788365 -465.788365 0.000050 -2.548812 0.001716 scf: 5 -465.788366 -465.788366 -465.788366 0.000090 -2.549302 0.000597 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000901830 max |H_out - H_in| (eV) : 0.0005974357 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7884 siesta: Atomic forces (eV/Ang): 1 0.378639 1.418337 -0.210797 2 -0.116134 -0.884468 0.059673 3 -0.283842 -0.496691 0.019275 ---------------------------------------- Tot -0.021336 0.037177 -0.131850 ---------------------------------------- Max 1.418337 Res 0.607952 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.418337 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.86 2.96 -1.04 -0.18 -0.29 1.13 (Free)E + p*V (eV/cell) -465.8778 Target enthalpy (eV/cell) -465.7884 siesta: Stress tensor (static) (eV/Ang**3): -0.000442 0.000596 -0.000073 0.000596 0.002074 -0.000122 -0.000074 -0.000122 -0.000407 siesta: Pressure (static): -0.65390244 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000539 0.000705 -0.000182 0.000705 0.001844 -0.000113 -0.000183 -0.000113 -0.000651 siesta: Pressure (total): -0.34976896 kBar Anneal: Kinetic Energy= 8.3182027924379089E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000020848728708 siesta: Temp_ion = 436.925 K ==================================== Begin MD step = 17 ==================================== outcoor: Atomic coordinates (Ang): 0.00408125 -0.00690468 0.00598855 1 1 O 0.70650607 0.69558158 -0.00094440 2 2 H -0.77168987 0.58526228 -0.09637530 2 3 H outcell: Unit cell vectors (Ang): 8.000860 0.000000 0.000000 0.000000 8.000044 0.000000 0.000000 0.000000 6.400218 outcell: Cell vector modules (Ang) : 8.000860 8.000044 6.400218 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6603 refcount: 1> new_DM -- step: 17 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 10: 25 7: 25 1: 9 2 1: 9 7: 25 1: 7 3 11: 25 1: 6 1: 12 4 11: 25 1: 6 13: 20 5 1: 10 1: 6 9: 20 6 1: 10 1: 6 1: 8 7 10: 25 7: 25 10: 20 8 1: 9 7: 25 8: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5157 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.806868 -465.784072 -465.784072 0.005712 -2.557661 0.059587 scf: 2 -465.783408 -465.783918 -465.783918 0.002376 -2.593745 0.103229 scf: 3 -465.784226 -465.784146 -465.784146 0.001506 -2.570739 0.002780 scf: 4 -465.784148 -465.784147 -465.784147 0.000050 -2.570964 0.001719 scf: 5 -465.784148 -465.784147 -465.784147 0.000092 -2.571418 0.000549 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000918332 max |H_out - H_in| (eV) : 0.0005491067 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7841 siesta: Atomic forces (eV/Ang): 1 0.313458 1.562438 -0.238367 2 -0.150085 -0.940192 0.064761 3 -0.185436 -0.584052 0.034653 ---------------------------------------- Tot -0.022063 0.038194 -0.138954 ---------------------------------------- Max 1.562438 Res 0.656901 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.562438 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.48 3.37 -1.03 -0.24 -0.27 0.99 (Free)E + p*V (eV/cell) -465.9421 Target enthalpy (eV/cell) -465.7841 siesta: Stress tensor (static) (eV/Ang**3): -0.000200 0.000515 -0.000055 0.000515 0.002306 -0.000152 -0.000056 -0.000152 -0.000402 siesta: Pressure (static): -0.91011910 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000302 0.000615 -0.000167 0.000615 0.002103 -0.000152 -0.000169 -0.000152 -0.000644 siesta: Pressure (total): -0.61774428 kBar Anneal: Kinetic Energy= 7.9743537019221003E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000020624789330 siesta: Temp_ion = 418.864 K ==================================== Begin MD step = 18 ==================================== outcoor: Atomic coordinates (Ang): 0.00442437 -0.00717712 0.00633048 1 1 O 0.70374691 0.70051949 -0.00087505 2 2 H -0.77445706 0.58467055 -0.10233260 2 3 H outcell: Unit cell vectors (Ang): 8.000868 0.000000 0.000000 0.000000 7.999989 0.000000 0.000000 0.000000 6.400231 outcell: Cell vector modules (Ang) : 8.000868 7.999989 6.400231 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6587 refcount: 1> new_DM -- step: 18 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 10: 25 7: 25 11: 20 4 11: 25 1: 6 13: 20 5 10: 25 7: 25 1: 10 6 1: 10 1: 6 9: 20 7 1: 9 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5152 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.801025 -465.779839 -465.779839 0.005692 -2.578865 0.054620 scf: 2 -465.779273 -465.779707 -465.779707 0.002169 -2.611898 0.095217 scf: 3 -465.779970 -465.779902 -465.779902 0.001380 -2.590799 0.002723 scf: 4 -465.779903 -465.779903 -465.779903 0.000050 -2.590998 0.001719 scf: 5 -465.779904 -465.779903 -465.779903 0.000093 -2.591408 0.000499 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000931303 max |H_out - H_in| (eV) : 0.0004986932 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7799 siesta: Atomic forces (eV/Ang): 1 0.241911 1.692602 -0.266968 2 -0.176101 -0.986334 0.069660 3 -0.088950 -0.667185 0.050995 ---------------------------------------- Tot -0.023140 0.039084 -0.146314 ---------------------------------------- Max 1.692602 Res 0.703883 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.692602 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.13 3.75 -1.02 -0.31 -0.24 0.82 (Free)E + p*V (eV/cell) -466.0018 Target enthalpy (eV/cell) -465.7799 siesta: Stress tensor (static) (eV/Ang**3): 0.000028 0.000422 -0.000032 0.000422 0.002517 -0.000184 -0.000034 -0.000184 -0.000396 siesta: Pressure (static): -1.14800767 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000079 0.000513 -0.000147 0.000513 0.002339 -0.000194 -0.000149 -0.000194 -0.000636 siesta: Pressure (total): -0.86771778 kBar Anneal: Kinetic Energy= 7.6308841629548884E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000020342078699 siesta: Temp_ion = 400.823 K ==================================== Begin MD step = 19 ==================================== outcoor: Atomic coordinates (Ang): 0.00477259 -0.00740851 0.00666533 1 1 O 0.70092602 0.70507310 -0.00077942 2 2 H -0.77725186 0.58382671 -0.10825867 2 3 H outcell: Unit cell vectors (Ang): 8.000870 0.000000 0.000000 0.000000 7.999929 0.000000 0.000000 0.000000 6.400244 outcell: Cell vector modules (Ang) : 8.000870 7.999929 6.400244 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6566 refcount: 1> new_DM -- step: 19 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 11: 25 1: 6 13: 20 4 10: 25 7: 25 13: 20 5 10: 25 7: 25 1: 12 6 1: 10 1: 6 9: 20 7 1: 9 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5138 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.794933 -465.775738 -465.775738 0.005667 -2.597923 0.048921 scf: 2 -465.775279 -465.775632 -465.775632 0.001929 -2.627477 0.085785 scf: 3 -465.775845 -465.775790 -465.775790 0.001231 -2.608573 0.002664 scf: 4 -465.775791 -465.775791 -465.775791 0.000051 -2.608744 0.001714 scf: 5 -465.775791 -465.775791 -465.775791 0.000094 -2.609102 0.000447 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000939769 max |H_out - H_in| (eV) : 0.0004474306 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7758 siesta: Atomic forces (eV/Ang): 1 0.165985 1.806635 -0.295913 2 -0.193791 -1.022381 0.074369 3 0.003637 -0.744828 0.067765 ---------------------------------------- Tot -0.024169 0.039426 -0.153779 ---------------------------------------- Max 1.806635 Res 0.747349 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.806635 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.20 4.08 -1.00 -0.38 -0.20 0.65 (Free)E + p*V (eV/cell) -466.0550 Target enthalpy (eV/cell) -465.7758 siesta: Stress tensor (static) (eV/Ang**3): 0.000235 0.000322 -0.000008 0.000322 0.002701 -0.000216 -0.000010 -0.000216 -0.000389 siesta: Pressure (static): -1.36040935 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000124 0.000403 -0.000124 0.000403 0.002547 -0.000237 -0.000125 -0.000237 -0.000626 siesta: Pressure (total): -1.09219070 kBar Anneal: Kinetic Energy= 7.2983901388735152E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000020013349429 siesta: Temp_ion = 383.358 K ==================================== Begin MD step = 20 ==================================== outcoor: Atomic coordinates (Ang): 0.00512408 -0.00759621 0.00699244 1 1 O 0.69803687 0.70922959 -0.00065581 2 2 H -0.78003920 0.58270190 -0.11414722 2 3 H outcell: Unit cell vectors (Ang): 8.000867 0.000000 0.000000 0.000000 7.999863 0.000000 0.000000 0.000000 6.400257 outcell: Cell vector modules (Ang) : 8.000867 7.999863 6.400257 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6539 refcount: 1> new_DM -- step: 20 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 11: 25 1: 6 13: 20 4 10: 25 7: 25 13: 20 5 10: 25 7: 25 1: 12 6 1: 10 1: 6 9: 20 7 1: 9 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5144 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.788792 -465.771924 -465.771924 0.005638 -2.614666 0.042567 scf: 2 -465.771574 -465.771844 -465.771844 0.001660 -2.640363 0.075063 scf: 3 -465.772008 -465.771965 -465.771965 0.001063 -2.623912 0.002601 scf: 4 -465.771966 -465.771966 -465.771966 0.000051 -2.624052 0.001705 scf: 5 -465.771967 -465.771966 -465.771966 0.000094 -2.624352 0.000397 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000942556 max |H_out - H_in| (eV) : 0.0003966087 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7720 siesta: Atomic forces (eV/Ang): 1 0.087116 1.903051 -0.324466 2 -0.203126 -1.048034 0.078883 3 0.091229 -0.815976 0.084644 ---------------------------------------- Tot -0.024780 0.039040 -0.160939 ---------------------------------------- Max 1.903051 Res 0.786104 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.903051 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.49 4.36 -0.99 -0.45 -0.16 0.46 (Free)E + p*V (eV/cell) -466.1017 Target enthalpy (eV/cell) -465.7720 siesta: Stress tensor (static) (eV/Ang**3): 0.000421 0.000216 0.000017 0.000216 0.002855 -0.000249 0.000016 -0.000249 -0.000381 siesta: Pressure (static): -1.54599740 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000306 0.000286 -0.000098 0.000285 0.002723 -0.000282 -0.000099 -0.000282 -0.000615 siesta: Pressure (total): -1.28946396 kBar Anneal: Kinetic Energy= 6.9877973744517478E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000019651009786 siesta: Temp_ion = 367.044 K siesta: Program's energy decomposition (eV): siesta: Ebs = -102.658498 siesta: Eions = 815.854478 siesta: Ena = 174.895789 siesta: Ekin = 349.779852 siesta: Enl = -60.996289 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -1.935424 siesta: DUscf = 0.726353 siesta: DUext = 0.000000 siesta: Exc = -112.387769 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.094884 siesta: Eharris = -465.677082 siesta: Etot = -465.677082 siesta: FreeEng = -465.677082 siesta: Final energy (eV): siesta: Band Struct. = -102.658498 siesta: Kinetic = 349.779852 siesta: Hartree = 411.886546 siesta: Edftu = 0.000000 siesta: Eso = 0.000000 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -112.387769 siesta: Ion-electron = -1128.963181 siesta: Ion-ion = 13.912586 siesta: Ekinion = 0.094884 siesta: Total = -465.677082 siesta: Fermi = -2.624352 siesta: Atomic forces (eV/Ang): siesta: 1 0.087116 1.903051 -0.324466 siesta: 2 -0.203126 -1.048034 0.078883 siesta: 3 0.091229 -0.815976 0.084644 siesta: ---------------------------------------- siesta: Tot -0.024780 0.039040 -0.160939 siesta: Stress tensor (static) (eV/Ang**3): siesta: 0.000421 0.000216 0.000017 siesta: 0.000216 0.002855 -0.000249 siesta: 0.000016 -0.000249 -0.000381 siesta: Cell volume = 409.653862 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: -0.00001051 0.00000261 Ry/Bohr**3 siesta: -0.00096493 0.00024003 eV/Ang**3 siesta: -1.54599740 0.38457449 kBar (Free)E+ p_basis*V_orbitals = -465.186799 (Free)Eharris+ p_basis*V_orbitals = -465.186799 siesta: Electric dipole (a.u.) = -0.041818 0.591095 -0.058783 siesta: Electric dipole (Debye) = -0.106290 1.502414 -0.149412 cite: Please see "h2o.bib" for an exhaustive BiBTeX file. cite: Please clearly indicate Siesta version in published work: v4.1-b4-351 cite: This calculation has made use of the following articles cite: which are encouraged to be cited in a published work. Primary SIESTA paper DOI: www.doi.org/10.1088/0953-8984/14/11/302 >> End of run: 22-JAN-2021 21:45:14 Job completed Siesta Version : v4.1-b4-351 Architecture : x86_64-linux-n-62-26-19 Compiler version: GNU Fortran (GCC) 9.3.0 Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis PARALLEL version NetCDF support NetCDF-4 support NetCDF-4 MPI-IO support METIS ordering support Lua support * Running on 8 nodes in parallel >> Start of run: 22-JAN-2021 21:45:16 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input reinit: Dumped input in INPUT_TMP.47749 ************************** Dump of input data file **************************** SystemName Water molecule -- md anneal SystemLabel h2o NumberOfAtoms 3 NumberOfSpecies 2 MeshCutoff 100 Ry %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 1 H %endblock ChemicalSpeciesLabel LatticeConstant 8.0 Ang %block LatticeVectors 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.8 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.000 0.000 0.000 1 0.757 0.586 0.000 2 -0.757 0.586 0.000 2 %endblock AtomicCoordinatesAndAtomicSpecies Solution.Method diagon MeshCutoff 100 Ry WriteCoorStep .true. WriteForces .true. WriteMDHistory .true. MD.UseSaveXV T MD.TypeOfRun Anneal MD.InitialTemperature 600 K MD.TargetTemperature 0 K MD.Initial.Time.Step 1 MD.Final.Time.Step 20 MD.Length.Time.Step 0.2 fs ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: Water molecule -- md anneal reinit: ----------------------------------------------------------------------- reinit: System Label: h2o reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Atomic number: 8 Label: O Species number: 2 Atomic number: 1 Label: H Ground state valence configuration: 2s02 2p04 Reading pseudopotential information in formatted form from O.psf Valence configuration for pseudopotential generation: 2s( 2.00) rc: 1.14 2p( 4.00) rc: 1.14 3d( 0.00) rc: 1.14 4f( 0.00) rc: 1.14 Ground state valence configuration: 1s01 Reading pseudopotential information in formatted form from H.psf Valence configuration for pseudopotential generation: 1s( 1.00) rc: 1.25 2p( 0.00) rc: 1.25 3d( 0.00) rc: 1.25 4f( 0.00) rc: 1.25 For O, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. For H, standard SIESTA heuristics set lmxkb to 2 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. =============================================================================== O Z= 8 Mass= 16.000 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=2 i=1 nzeta=2 polorb=0 (2s) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 0.0000 0.0000 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=2 i=1 nzeta=2 polorb=1 (2p) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 0.0000 0.0000 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for O (Z = 8) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Valence charge for ps generation: 6.00000 xc_check: Exchange-correlation functional: xc_check: Ceperley-Alder V l=0 = -2*Zval/r beyond r= 1.1278 V l=1 = -2*Zval/r beyond r= 1.1278 V l=2 = -2*Zval/r beyond r= 1.1278 V l=3 = -2*Zval/r beyond r= 1.1138 All V_l potentials equal beyond r= 1.1278 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.1278 VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 atom: Maximum radius for r*vlocal+2*Zval: 1.18566 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910 l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047 l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484 l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 2s SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 3.305093 energy = -1.723766 kinetic = 1.614911 potential(screened) = -3.338677 potential(ionic) = -11.304675 izeta = 2 rmatch = 2.510382 splitnorm = 0.150000 energy = -1.471299 kinetic = 2.446434 potential(screened) = -3.917732 potential(ionic) = -12.476133 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 2p SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 3.937239 energy = -0.658841 kinetic = 5.005986 potential(screened) = -5.664827 potential(ionic) = -13.452360 izeta = 2 rmatch = 2.541963 splitnorm = 0.150000 energy = -0.367441 kinetic = 7.530509 potential(screened) = -7.897949 potential(ionic) = -16.611953 POLgen: Perturbative polarization orbital with L= 2 POLgen: Polarization orbital for state 2p izeta = 1 rc = 3.937239 energy = 2.398520 kinetic = 4.716729 potential(screened) = -2.318209 potential(ionic) = -8.603170 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 2s( 2.00) 2p( 4.00) Vna: chval, zval: 6.00000 6.00000 Vna: Cut-off radius for the neutral-atom potential: 3.937239 atom: _________________________________________________________________________ =============================================================================== H Z= 1 Mass= 1.0100 Charge= 0.17977+309 Lmxo=0 Lmxkb= 2 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=1 i=1 nzeta=2 polorb=1 (1s) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 0.0000 0.0000 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for H (Z = 1) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Valence charge for ps generation: 1.00000 xc_check: Exchange-correlation functional: xc_check: Ceperley-Alder V l=0 = -2*Zval/r beyond r= 1.2343 V l=1 = -2*Zval/r beyond r= 1.2189 V l=2 = -2*Zval/r beyond r= 1.2189 All V_l potentials equal beyond r= 1.2343 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.2343 VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 atom: Maximum radius for r*vlocal+2*Zval: 1.21892 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422 l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697 l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281 KBgen: Total number of Kleinman-Bylander projectors: 9 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 1s SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 4.828263 energy = -0.449375 kinetic = 0.929372 potential(screened) = -1.378747 potential(ionic) = -1.915047 izeta = 2 rmatch = 3.854947 splitnorm = 0.150000 energy = -0.336153 kinetic = 1.505294 potential(screened) = -1.841447 potential(ionic) = -2.413582 POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 1s izeta = 1 rc = 4.828263 energy = 0.706972 kinetic = 1.396397 potential(screened) = -0.689424 potential(ionic) = -1.169792 atom: Total number of Sankey-type orbitals: 5 atm_pop: Valence configuration (for local Pseudopot. screening): 1s( 1.00) Vna: chval, zval: 1.00000 1.00000 Vna: Cut-off radius for the neutral-atom potential: 4.828263 atom: _________________________________________________________________________ prinput: Basis input ---------------------------------------------------------- PAO.BasisType split %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 1 H # Species index, atomic number, species label %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set O 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 3.305 2.510 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 3.937 2.542 1.000 1.000 H 1 # Species label, number of l-shells n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.828 3.855 1.000 1.000 %endblock PAO.Basis prinput: ---------------------------------------------------------------------- Dumping basis to NetCDF file O.ion.nc Dumping basis to NetCDF file H.ion.nc coor: Atomic-coordinates input format = Cartesian coordinates coor: (in Angstroms) ioxv: Reading coordinates and velocities from file ! Info in XV file prevails over previous structure input siesta: Atomic coordinates (Bohr) and species siesta: 0.01035 -0.01462 0.01382 1 1 siesta: 1.31350 1.34734 -0.00095 2 2 siesta: -1.47925 1.09844 -0.22675 2 3 siesta: System type = molecule initatomlists: Number of atoms, orbitals, and projectors: 3 23 34 siesta: ******************** Simulation parameters **************************** siesta: siesta: The following are some of the parameters of the simulation. siesta: A complete list of the parameters used, including default values, siesta: can be found in file out.fdf siesta: redata: Spin configuration = none redata: Number of spin components = 1 redata: Time-Reversal Symmetry = T redata: Spin spiral = F redata: Long output = F redata: Number of Atomic Species = 2 redata: Charge density info will appear in .RHO file redata: Write Mulliken Pop. = NO redata: Matel table size (NRTAB) = 1024 redata: Mesh Cutoff = 100.0000 Ry redata: Net charge of the system = 0.0000 |e| redata: Min. number of SCF Iter = 0 redata: Max. number of SCF Iter = 1000 redata: SCF convergence failure will abort job redata: SCF mix quantity = Hamiltonian redata: Mix DM or H after convergence = F redata: Recompute H after scf cycle = F redata: Mix DM in first SCF step = T redata: Write Pulay info on disk = F redata: New DM Occupancy tolerance = 0.000000000001 redata: No kicks to SCF redata: DM Mixing Weight for Kicks = 0.5000 redata: Require Harris convergence for SCF = F redata: Harris energy tolerance for SCF = 0.000100 eV redata: Require DM convergence for SCF = T redata: DM tolerance for SCF = 0.000100 redata: Require EDM convergence for SCF = F redata: EDM tolerance for SCF = 0.001000 eV redata: Require H convergence for SCF = T redata: Hamiltonian tolerance for SCF = 0.001000 eV redata: Require (free) Energy convergence for SCF = F redata: (free) Energy tolerance for SCF = 0.000100 eV redata: Using Saved Data (generic) = F redata: Use continuation files for DM = F redata: Neglect nonoverlap interactions = F redata: Method of Calculation = Diagonalization redata: Electronic Temperature = 299.9869 K redata: Fix the spin of the system = F redata: Dynamics option = Annealing MD run redata: Initial MD time step = 1 redata: Final MD time step = 20 redata: Length of MD time step = 0.2000 fs redata: Initial Temperature of MD run = 600.0000 K redata: Annealing Option = Temperature and Pressure redata: Target Temperature = 0.0000 Kelvin redata: Target Pressure = 0.0000 eV/Ang**3 redata: Annealing Relaxation Time = 100.0000 fs redata: Approx. Bulk Modulus = 0.6241 eV/Ang**3 mix.SCF: Pulay mixing = Pulay mix.SCF: Variant = stable mix.SCF: History steps = 2 mix.SCF: Linear mixing weight = 0.250000 mix.SCF: Mixing weight = 0.250000 mix.SCF: SVD condition = 0.1000E-07 redata: Save all siesta data in one NC = F redata: *********************************************************************** %block SCF.Mixers Pulay %endblock SCF.Mixers %block SCF.Mixer.Pulay # Mixing method method pulay variant stable # Mixing options weight 0.2500 weight.linear 0.2500 history 2 %endblock SCF.Mixer.Pulay Size of DM history Fstack: 1 Total number of electrons: 8.000000 Total ionic charge: 8.000000 * ProcessorY, Blocksize: 2 3 * Orbital distribution balance (max,min): 3 2 Kpoints in: 1 . Kpoints trimmed: 1 siesta: k-grid: Number of k-points = 1 siesta: k-grid: Cutoff (effective) = 3.200 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 1 0 0 0.000 siesta: k-grid: 0 1 0 0.000 siesta: k-grid: 0 0 1 0.000 diag: Algorithm = D&C diag: Parallel over k = F diag: Use parallel 2D distribution = T diag: Parallel block-size = 3 diag: Parallel distribution = 2 x 4 diag: Used triangular part = Lower diag: Absolute tolerance = 0.100E-15 diag: Orthogonalization factor = 0.100E-05 diag: Memory factor = 1.0000 ts: ************************************************************** ts: Save H and S matrices = F ts: Save DM and EDM matrices = F ts: Only save the overlap matrix S = F ts: ************************************************************** ************************ Begin: TS CHECKS AND WARNINGS ************************ ************************ End: TS CHECKS AND WARNINGS ************************** ==================================== Begin MD step = 1 ==================================== outcoor: Atomic coordinates (Ang): 0.00547694 -0.00773800 0.00731113 1 1 O 0.69507612 0.71298010 -0.00050255 2 2 H -0.78278591 0.58126978 -0.11999193 2 3 H outcell: Unit cell vectors (Ang): 8.000860 0.000000 0.000000 0.000000 7.999793 0.000000 0.000000 0.000000 6.400270 outcell: Cell vector modules (Ang) : 8.000860 7.999793 6.400270 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6507 refcount: 1> new_DM -- step: 1 Initializing Density Matrix... DM filled with atomic data: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 11: 25 1: 6 13: 20 4 10: 25 7: 25 13: 20 5 10: 25 7: 25 1: 12 6 1: 10 1: 6 9: 20 7 1: 9 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5134 stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -82.248710 siesta: Eions = 815.854478 siesta: Ena = 174.888588 siesta: Ekin = 371.440794 siesta: Enl = -66.753861 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -14.729445 siesta: DUscf = 1.907936 siesta: DUext = 0.000000 siesta: Exc = -115.932246 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -467.458224 siesta: Etot = -465.032713 siesta: FreeEng = -465.032713 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -467.458224 -465.032713 -465.032713 1.368509 -4.716330 6.820511 timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.46 scf: 2 -466.124405 -465.690439 -465.690439 0.055452 -3.617197 2.516610 scf: 3 -465.777135 -465.763951 -465.763951 0.023387 -2.942435 0.377763 scf: 4 -465.769530 -465.766905 -465.766905 0.011261 -2.860720 0.279767 scf: 5 -465.769043 -465.768373 -465.768373 0.023845 -2.632959 0.051883 scf: 6 -465.768619 -465.768510 -465.768510 0.001682 -2.627880 0.032799 scf: 7 -465.768584 -465.768550 -465.768550 0.001042 -2.627573 0.016989 scf: 8 -465.768570 -465.768561 -465.768561 0.000590 -2.629876 0.011150 scf: 9 -465.768564 -465.768563 -465.768563 0.000505 -2.633717 0.004399 scf: 10 -465.768563 -465.768563 -465.768563 0.000093 -2.635628 0.002177 scf: 11 -465.768563 -465.768563 -465.768563 0.000024 -2.637068 0.001669 scf: 12 -465.768563 -465.768563 -465.768563 0.000020 -2.637377 0.000969 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000195130 max |H_out - H_in| (eV) : 0.0009685243 SCF cycle converged after 12 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7686 siesta: E_KS - E_eggbox = -465.7686 siesta: Atomic forces (eV/Ang): 1 0.005865 1.981772 -0.352854 2 -0.203855 -1.062904 0.082833 3 0.172252 -0.879733 0.101696 ---------------------------------------- Tot -0.025738 0.039134 -0.168325 ---------------------------------------- Max 1.981772 Res 0.819491 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.981772 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.75 4.59 -0.97 -0.52 -0.11 0.26 (Free)E + p*V (eV/cell) -466.1413 Target enthalpy (eV/cell) -465.7686 siesta: Stress tensor (static) (eV/Ang**3): 0.000581 0.000103 0.000044 0.000103 0.002981 -0.000281 0.000044 -0.000281 -0.000372 siesta: Pressure (static): -1.70329087 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000465 0.000161 -0.000069 0.000161 0.002867 -0.000327 -0.000069 -0.000327 -0.000603 siesta: Pressure (total): -1.45767265 kBar Anneal: Kinetic Energy= 6.7095614319705559E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000019245851484 siesta: Temp_ion = 352.429 K ==================================== Begin MD step = 2 ==================================== outcoor: Atomic coordinates (Ang): 0.00582924 -0.00783209 0.00762074 1 1 O 0.69204368 0.71631987 -0.00031820 2 2 H -0.78546144 0.57950688 -0.12578643 2 3 H outcell: Unit cell vectors (Ang): 8.000848 0.000000 0.000000 0.000000 7.999719 0.000000 0.000000 0.000000 6.400282 outcell: Cell vector modules (Ang) : 8.000848 7.999719 6.400282 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6471 refcount: 1> new_DM -- step: 2 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 11: 25 1: 6 13: 20 4 10: 25 7: 25 13: 20 5 10: 25 7: 25 1: 12 6 1: 10 1: 6 9: 20 7 1: 9 7: 25 8: 20 8 1: 10 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5138 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.777099 -465.765700 -465.765700 0.005584 -2.640755 0.028191 scf: 2 -465.765545 -465.765667 -465.765667 0.001046 -2.657572 0.050431 scf: 3 -465.765741 -465.765722 -465.765722 0.000675 -2.646782 0.002398 scf: 4 -465.765723 -465.765723 -465.765723 0.000050 -2.646834 0.001673 scf: 5 -465.765723 -465.765723 -465.765723 0.000093 -2.646978 0.000364 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000927121 max |H_out - H_in| (eV) : 0.0003639528 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7657 siesta: Atomic forces (eV/Ang): 1 -0.076152 2.041720 -0.380328 2 -0.196272 -1.067216 0.087158 3 0.245621 -0.935613 0.117345 ---------------------------------------- Tot -0.026804 0.038890 -0.175825 ---------------------------------------- Max 2.041720 Res 0.846799 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.041720 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.96 4.77 -0.95 -0.59 -0.06 0.05 (Free)E + p*V (eV/cell) -466.1728 Target enthalpy (eV/cell) -465.7657 siesta: Stress tensor (static) (eV/Ang**3): 0.000714 -0.000012 0.000070 -0.000012 0.003073 -0.000312 0.000069 -0.000312 -0.000364 siesta: Pressure (static): -1.82794215 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000597 0.000033 -0.000038 0.000032 0.002975 -0.000371 -0.000040 -0.000371 -0.000590 siesta: Pressure (total): -1.59210176 kBar Anneal: Kinetic Energy= 6.4733760974677390E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000018827137236 siesta: Temp_ion = 340.023 K ==================================== Begin MD step = 3 ==================================== outcoor: Atomic coordinates (Ang): 0.00617901 -0.00787714 0.00792063 1 1 O 0.68894264 0.71924819 -0.00010118 2 2 H -0.78803818 0.57739275 -0.13152487 2 3 H outcell: Unit cell vectors (Ang): 8.000832 0.000000 0.000000 0.000000 7.999642 0.000000 0.000000 0.000000 6.400294 outcell: Cell vector modules (Ang) : 8.000832 7.999642 6.400294 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6431 refcount: 1> new_DM -- step: 3 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 13: 20 5 10: 25 7: 25 1: 13 6 1: 10 1: 6 9: 20 7 1: 10 1: 6 1: 8 8 10: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5137 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.771901 -465.763542 -465.763542 0.005528 -2.649548 0.020455 scf: 2 -465.763463 -465.763527 -465.763527 0.000758 -2.661912 0.036752 scf: 3 -465.763567 -465.763557 -465.763557 0.000487 -2.654048 0.002275 scf: 4 -465.763558 -465.763558 -465.763558 0.000049 -2.654070 0.001598 scf: 5 -465.763558 -465.763558 -465.763558 0.000088 -2.654158 0.000360 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000879102 max |H_out - H_in| (eV) : 0.0003600325 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7636 siesta: Atomic forces (eV/Ang): 1 -0.158386 2.081900 -0.406536 2 -0.180307 -1.060608 0.090903 3 0.310606 -0.982874 0.132476 ---------------------------------------- Tot -0.028087 0.038419 -0.183157 ---------------------------------------- Max 2.081900 Res 0.867333 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.081900 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.12 4.88 -0.92 -0.66 -0.01 -0.16 (Free)E + p*V (eV/cell) -466.1963 Target enthalpy (eV/cell) -465.7636 siesta: Stress tensor (static) (eV/Ang**3): 0.000817 -0.000130 0.000097 -0.000130 0.003132 -0.000341 0.000095 -0.000341 -0.000354 siesta: Pressure (static): -1.92021622 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000701 -0.000098 -0.000007 -0.000099 0.003045 -0.000414 -0.000008 -0.000414 -0.000576 siesta: Pressure (total): -1.69267556 kBar Anneal: Kinetic Energy= 6.2874628920203054E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000018361225189 siesta: Temp_ion = 330.258 K ==================================== Begin MD step = 4 ==================================== outcoor: Atomic coordinates (Ang): 0.00652428 -0.00787230 0.00821020 1 1 O 0.68577925 0.72176848 0.00014985 2 2 H -0.79049178 0.57491026 -0.13720164 2 3 H outcell: Unit cell vectors (Ang): 8.000814 0.000000 0.000000 0.000000 7.999564 0.000000 0.000000 0.000000 6.400306 outcell: Cell vector modules (Ang) : 8.000814 7.999564 6.400306 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6390 refcount: 1> new_DM -- step: 4 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 7: 25 1: 5 1: 6 3 7: 25 1: 5 7: 20 4 1: 6 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 6 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 13: 20 5 10: 25 7: 25 1: 13 6 1: 10 1: 6 9: 20 7 1: 10 1: 6 1: 8 8 10: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5132 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.767322 -465.762135 -465.762135 0.005486 -2.655681 0.013072 scf: 2 -465.762110 -465.762133 -465.762133 0.000551 -2.663208 0.022565 scf: 3 -465.762149 -465.762145 -465.762145 0.000287 -2.658503 0.002072 scf: 4 -465.762145 -465.762145 -465.762145 0.000046 -2.658468 0.001447 scf: 5 -465.762146 -465.762145 -465.762145 0.000076 -2.658470 0.000353 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000763679 max |H_out - H_in| (eV) : 0.0003534431 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7621 siesta: Atomic forces (eV/Ang): 1 -0.239363 2.102265 -0.431039 2 -0.155984 -1.043207 0.094376 3 0.366513 -1.021200 0.146486 ---------------------------------------- Tot -0.028834 0.037858 -0.190177 ---------------------------------------- Max 2.102265 Res 0.880831 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.102265 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.24 4.93 -0.90 -0.73 0.04 -0.37 (Free)E + p*V (eV/cell) -466.2113 Target enthalpy (eV/cell) -465.7621 siesta: Stress tensor (static) (eV/Ang**3): 0.000891 -0.000248 0.000122 -0.000248 0.003157 -0.000368 0.000121 -0.000368 -0.000345 siesta: Pressure (static): -1.97778245 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000775 -0.000230 0.000024 -0.000230 0.003076 -0.000455 0.000023 -0.000455 -0.000562 siesta: Pressure (total): -1.75677446 kBar Anneal: Kinetic Energy= 6.1578815553667218E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000017892661397 siesta: Temp_ion = 323.451 K ==================================== Begin MD step = 5 ==================================== outcoor: Atomic coordinates (Ang): 0.00686314 -0.00781717 0.00848888 1 1 O 0.68256292 0.72388824 0.00043615 2 2 H -0.79280135 0.57204572 -0.14281155 2 3 H outcell: Unit cell vectors (Ang): 8.000794 0.000000 0.000000 0.000000 7.999485 0.000000 0.000000 0.000000 6.400317 outcell: Cell vector modules (Ang) : 8.000794 7.999485 6.400317 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6346 refcount: 1> new_DM -- step: 5 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 13: 20 5 10: 25 7: 25 1: 13 6 1: 10 1: 6 9: 20 7 1: 10 1: 6 1: 8 8 10: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5122 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.763473 -465.761533 -465.761533 0.005444 -2.658946 0.009646 scf: 2 -465.761535 -465.761537 -465.761537 0.000533 -2.661532 0.008017 scf: 3 -465.761541 -465.761540 -465.761540 0.000192 -2.660023 0.001400 scf: 4 -465.761540 -465.761540 -465.761540 0.000028 -2.659932 0.000971 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000275199 max |H_out - H_in| (eV) : 0.0009712507 SCF cycle converged after 4 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7615 siesta: Atomic forces (eV/Ang): 1 -0.319650 2.102571 -0.453379 2 -0.123284 -1.014764 0.097905 3 0.412705 -1.050499 0.158307 ---------------------------------------- Tot -0.030229 0.037308 -0.197167 ---------------------------------------- Max 2.102571 Res 0.887068 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.102571 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.31 4.91 -0.88 -0.79 0.08 -0.58 (Free)E + p*V (eV/cell) -466.2170 Target enthalpy (eV/cell) -465.7615 siesta: Stress tensor (static) (eV/Ang**3): 0.000930 -0.000369 0.000145 -0.000370 0.003147 -0.000393 0.000141 -0.000392 -0.000336 siesta: Pressure (static): -1.99794008 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000817 -0.000364 0.000055 -0.000364 0.003067 -0.000494 0.000051 -0.000493 -0.000548 siesta: Pressure (total): -1.78148472 kBar Anneal: Kinetic Energy= 6.0886520458293542E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000017435190454 siesta: Temp_ion = 319.815 K ==================================== Begin MD step = 6 ==================================== outcoor: Atomic coordinates (Ang): 0.00719366 -0.00771185 0.00875615 1 1 O 0.67930622 0.72561915 0.00075898 2 2 H -0.79494977 0.56878885 -0.14835025 2 3 H outcell: Unit cell vectors (Ang): 8.000773 0.000000 0.000000 0.000000 7.999407 0.000000 0.000000 0.000000 6.400329 outcell: Cell vector modules (Ang) : 8.000773 7.999407 6.400329 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6303 refcount: 1> new_DM -- step: 6 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 13: 20 5 10: 25 7: 25 1: 13 6 1: 10 1: 6 9: 20 7 1: 10 1: 6 1: 8 8 10: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5114 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.760448 -465.761773 -465.761773 0.005365 -2.659163 0.009413 scf: 2 -465.761778 -465.761778 -465.761778 0.000506 -2.657196 0.005640 scf: 3 -465.761781 -465.761780 -465.761780 0.000166 -2.658290 0.001209 scf: 4 -465.761780 -465.761780 -465.761780 0.000022 -2.658369 0.000849 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000221775 max |H_out - H_in| (eV) : 0.0008488782 SCF cycle converged after 4 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7618 siesta: Atomic forces (eV/Ang): 1 -0.396684 2.083082 -0.473984 2 -0.083325 -0.976392 0.100803 3 0.449123 -1.070300 0.169663 ---------------------------------------- Tot -0.030886 0.036390 -0.203518 ---------------------------------------- Max 2.083082 Res 0.886174 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.083082 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.33 4.83 -0.85 -0.85 0.13 -0.79 (Free)E + p*V (eV/cell) -466.2144 Target enthalpy (eV/cell) -465.7618 siesta: Stress tensor (static) (eV/Ang**3): 0.000941 -0.000488 0.000165 -0.000489 0.003102 -0.000414 0.000162 -0.000413 -0.000327 siesta: Pressure (static): -1.98432115 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000831 -0.000494 0.000083 -0.000495 0.003018 -0.000529 0.000080 -0.000528 -0.000534 siesta: Pressure (total): -1.77029706 kBar Anneal: Kinetic Energy= 6.0810660255428651E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000016963284888 siesta: Temp_ion = 319.416 K ==================================== Begin MD step = 7 ==================================== outcoor: Atomic coordinates (Ang): 0.00751403 -0.00755690 0.00901155 1 1 O 0.67602444 0.72697664 0.00111937 2 2 H -0.79692362 0.56513303 -0.15381357 2 3 H outcell: Unit cell vectors (Ang): 8.000752 0.000000 0.000000 0.000000 7.999330 0.000000 0.000000 0.000000 6.400339 outcell: Cell vector modules (Ang) : 8.000752 7.999330 6.400339 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6259 refcount: 1> new_DM -- step: 7 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 13: 20 5 10: 25 7: 25 1: 13 6 1: 10 1: 6 9: 20 7 1: 10 1: 6 1: 8 8 10: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5106 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.758268 -465.762828 -465.762828 0.005327 -2.656771 0.012717 scf: 2 -465.762805 -465.762826 -465.762826 0.000681 -2.649378 0.021557 scf: 3 -465.762841 -465.762837 -465.762837 0.000392 -2.653978 0.001993 scf: 4 -465.762838 -465.762838 -465.762838 0.000045 -2.654007 0.001392 scf: 5 -465.762838 -465.762838 -465.762838 0.000075 -2.654000 0.000335 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000746354 max |H_out - H_in| (eV) : 0.0003346497 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7628 siesta: Atomic forces (eV/Ang): 1 -0.469598 2.043068 -0.492320 2 -0.036517 -0.927917 0.103104 3 0.475322 -1.080429 0.179892 ---------------------------------------- Tot -0.030794 0.034722 -0.209324 ---------------------------------------- Max 2.043068 Res 0.877854 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.043068 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.30 4.69 -0.83 -0.90 0.17 -0.99 (Free)E + p*V (eV/cell) -466.2031 Target enthalpy (eV/cell) -465.7628 siesta: Stress tensor (static) (eV/Ang**3): 0.000920 -0.000602 0.000183 -0.000602 0.003022 -0.000431 0.000182 -0.000431 -0.000318 siesta: Pressure (static): -1.93577921 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000814 -0.000619 0.000109 -0.000619 0.002929 -0.000559 0.000108 -0.000559 -0.000519 siesta: Pressure (total): -1.72201961 kBar Anneal: Kinetic Energy= 6.1336195800994102E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000016476874858 siesta: Temp_ion = 322.177 K ==================================== Begin MD step = 8 ==================================== outcoor: Atomic coordinates (Ang): 0.00782253 -0.00735340 0.00925467 1 1 O 0.67273544 0.72797993 0.00151811 2 2 H -0.79871341 0.56107528 -0.15919780 2 3 H outcell: Unit cell vectors (Ang): 8.000731 0.000000 0.000000 0.000000 7.999255 0.000000 0.000000 0.000000 6.400350 outcell: Cell vector modules (Ang) : 8.000731 7.999255 6.400350 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6217 refcount: 1> new_DM -- step: 8 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.940 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 13: 20 5 10: 25 7: 25 1: 13 6 1: 10 1: 6 9: 20 7 1: 10 1: 6 1: 8 8 10: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5091 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.756950 -465.764658 -465.764658 0.005318 -2.651203 0.019893 scf: 2 -465.764588 -465.764645 -465.764645 0.000999 -2.639320 0.034598 scf: 3 -465.764681 -465.764672 -465.764672 0.000600 -2.646847 0.002193 scf: 4 -465.764672 -465.764672 -465.764672 0.000048 -2.646818 0.001522 scf: 5 -465.764673 -465.764672 -465.764672 0.000085 -2.646726 0.000338 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000849654 max |H_out - H_in| (eV) : 0.0003375570 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7647 siesta: Atomic forces (eV/Ang): 1 -0.538884 1.984246 -0.507760 2 0.016721 -0.869775 0.105408 3 0.490756 -1.081470 0.187456 ---------------------------------------- Tot -0.031406 0.033001 -0.214896 ---------------------------------------- Max 1.984246 Res 0.862742 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.984246 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.23 4.49 -0.81 -0.94 0.21 -1.18 (Free)E + p*V (eV/cell) -466.1833 Target enthalpy (eV/cell) -465.7647 siesta: Stress tensor (static) (eV/Ang**3): 0.000870 -0.000712 0.000196 -0.000712 0.002909 -0.000445 0.000195 -0.000445 -0.000310 siesta: Pressure (static): -1.85295337 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000768 -0.000739 0.000131 -0.000739 0.002802 -0.000586 0.000130 -0.000586 -0.000505 siesta: Pressure (total): -1.63734430 kBar Anneal: Kinetic Energy= 6.2428562696242784E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000016034015460 siesta: Temp_ion = 327.914 K ==================================== Begin MD step = 9 ==================================== outcoor: Atomic coordinates (Ang): 0.00811751 -0.00710284 0.00948515 1 1 O 0.66945947 0.72865185 0.00195601 2 2 H -0.80031373 0.55661609 -0.16450023 2 3 H outcell: Unit cell vectors (Ang): 8.000711 0.000000 0.000000 0.000000 7.999184 0.000000 0.000000 0.000000 6.400360 outcell: Cell vector modules (Ang) : 8.000711 7.999184 6.400360 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6177 refcount: 1> new_DM -- step: 9 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 13: 20 5 10: 25 7: 25 1: 13 6 1: 10 1: 6 9: 20 7 1: 10 1: 6 1: 8 8 10: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5102 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.756463 -465.767178 -465.767178 0.005274 -2.642902 0.027606 scf: 2 -465.767036 -465.767148 -465.767148 0.001322 -2.626358 0.048103 scf: 3 -465.767216 -465.767198 -465.767198 0.000807 -2.636906 0.002344 scf: 4 -465.767199 -465.767199 -465.767199 0.000048 -2.636832 0.001559 scf: 5 -465.767199 -465.767199 -465.767199 0.000088 -2.636661 0.000335 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000880256 max |H_out - H_in| (eV) : 0.0003351416 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7672 siesta: Atomic forces (eV/Ang): 1 -0.603439 1.906557 -0.520020 2 0.075805 -0.802572 0.107426 3 0.495582 -1.073263 0.192874 ---------------------------------------- Tot -0.032051 0.030722 -0.219721 ---------------------------------------- Max 1.906557 Res 0.841006 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.906557 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.11 4.23 -0.79 -0.97 0.24 -1.37 (Free)E + p*V (eV/cell) -466.1552 Target enthalpy (eV/cell) -465.7672 siesta: Stress tensor (static) (eV/Ang**3): 0.000790 -0.000817 0.000206 -0.000817 0.002766 -0.000454 0.000204 -0.000454 -0.000303 siesta: Pressure (static): -1.73705153 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000693 -0.000852 0.000149 -0.000852 0.002640 -0.000607 0.000148 -0.000607 -0.000492 siesta: Pressure (total): -1.51760052 kBar Anneal: Kinetic Energy= 6.4032494271688877E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000015623308072 siesta: Temp_ion = 336.339 K ==================================== Begin MD step = 10 ==================================== outcoor: Atomic coordinates (Ang): 0.00839747 -0.00680718 0.00970272 1 1 O 0.66621895 0.72901863 0.00243374 2 2 H -0.80172320 0.55175944 -0.16971895 2 3 H outcell: Unit cell vectors (Ang): 8.000693 0.000000 0.000000 0.000000 7.999117 0.000000 0.000000 0.000000 6.400370 outcell: Cell vector modules (Ang) : 8.000693 7.999117 6.400370 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6140 refcount: 1> new_DM -- step: 10 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 9 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 1: 9 7: 25 8: 20 4 11: 25 1: 6 13: 20 5 10: 25 7: 25 1: 13 6 1: 10 1: 6 9: 20 7 1: 10 1: 6 1: 8 8 10: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5084 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.756776 -465.770307 -465.770307 0.005230 -2.631835 0.034902 scf: 2 -465.770077 -465.770255 -465.770255 0.001624 -2.610863 0.060775 scf: 3 -465.770364 -465.770336 -465.770336 0.000998 -2.624262 0.002418 scf: 4 -465.770337 -465.770336 -465.770336 0.000048 -2.624148 0.001564 scf: 5 -465.770337 -465.770337 -465.770337 0.000088 -2.623906 0.000342 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000883723 max |H_out - H_in| (eV) : 0.0003415857 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7703 siesta: Atomic forces (eV/Ang): 1 -0.662180 1.811984 -0.528749 2 0.140078 -0.726993 0.109144 3 0.489775 -1.055977 0.195960 ---------------------------------------- Tot -0.032327 0.029013 -0.223645 ---------------------------------------- Max 1.811984 Res 0.813413 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.811984 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.94 3.92 -0.77 -1.00 0.26 -1.53 (Free)E + p*V (eV/cell) -466.1193 Target enthalpy (eV/cell) -465.7703 siesta: Stress tensor (static) (eV/Ang**3): 0.000679 -0.000916 0.000211 -0.000916 0.002595 -0.000458 0.000210 -0.000458 -0.000297 siesta: Pressure (static): -1.59005315 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000589 -0.000958 0.000163 -0.000958 0.002447 -0.000622 0.000162 -0.000622 -0.000480 siesta: Pressure (total): -1.36496198 kBar Anneal: Kinetic Energy= 6.6071739245897676E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000015232679393 siesta: Temp_ion = 347.051 K ==================================== Begin MD step = 11 ==================================== outcoor: Atomic coordinates (Ang): 0.00866103 -0.00646877 0.00990721 1 1 O 0.66303823 0.72910960 0.00295189 2 2 H -0.80294450 0.54651272 -0.17485298 2 3 H outcell: Unit cell vectors (Ang): 8.000678 0.000000 0.000000 0.000000 7.999055 0.000000 0.000000 0.000000 6.400380 outcell: Cell vector modules (Ang) : 8.000678 7.999055 6.400380 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6106 refcount: 1> new_DM -- step: 11 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 10 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 1: 10 7: 25 8: 20 4 11: 25 1: 6 13: 20 5 11: 25 7: 25 1: 13 6 1: 10 1: 6 9: 20 7 1: 10 1: 6 1: 8 8 11: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5093 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.757806 -465.773910 -465.773910 0.005186 -2.618096 0.041694 scf: 2 -465.773581 -465.773835 -465.773835 0.001902 -2.592980 0.072454 scf: 3 -465.773989 -465.773949 -465.773949 0.001173 -2.609029 0.002466 scf: 4 -465.773950 -465.773949 -465.773949 0.000047 -2.608880 0.001557 scf: 5 -465.773950 -465.773950 -465.773950 0.000087 -2.608575 0.000392 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000874975 max |H_out - H_in| (eV) : 0.0003924647 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7739 siesta: Atomic forces (eV/Ang): 1 -0.714669 1.699556 -0.534310 2 0.208437 -0.643973 0.110547 3 0.473340 -1.029796 0.196507 ---------------------------------------- Tot -0.032892 0.025787 -0.227256 ---------------------------------------- Max 1.699556 Res 0.780188 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.699556 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.73 3.56 -0.75 -1.01 0.27 -1.69 (Free)E + p*V (eV/cell) -466.0754 Target enthalpy (eV/cell) -465.7739 siesta: Stress tensor (static) (eV/Ang**3): 0.000542 -0.001009 0.000211 -0.001009 0.002393 -0.000458 0.000209 -0.000458 -0.000292 siesta: Pressure (static): -1.41143459 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000457 -0.001055 0.000171 -0.001055 0.002220 -0.000633 0.000170 -0.000633 -0.000469 siesta: Pressure (total): -1.17917309 kBar Anneal: Kinetic Energy= 6.8455362066189018E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000014891975457 siesta: Temp_ion = 359.571 K ==================================== Begin MD step = 12 ==================================== outcoor: Atomic coordinates (Ang): 0.00890697 -0.00609039 0.01009852 1 1 O 0.65994317 0.72895685 0.00351089 2 2 H -0.80398429 0.54088669 -0.17990227 2 3 H outcell: Unit cell vectors (Ang): 8.000666 0.000000 0.000000 0.000000 7.998999 0.000000 0.000000 0.000000 6.400389 outcell: Cell vector modules (Ang) : 8.000666 7.998999 6.400389 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6078 refcount: 1> new_DM -- step: 12 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 10 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 1: 10 7: 25 8: 20 4 11: 25 1: 6 13: 20 5 11: 25 7: 25 1: 13 6 1: 10 1: 6 9: 20 7 1: 10 1: 6 1: 8 8 11: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5092 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.759473 -465.777862 -465.777862 0.005340 -2.601809 0.047894 scf: 2 -465.777430 -465.777762 -465.777762 0.002153 -2.572885 0.082971 scf: 3 -465.777963 -465.777911 -465.777911 0.001329 -2.591352 0.002504 scf: 4 -465.777913 -465.777912 -465.777912 0.000046 -2.591172 0.001546 scf: 5 -465.777913 -465.777912 -465.777912 0.000086 -2.590810 0.000444 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000859185 max |H_out - H_in| (eV) : 0.0004441956 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7779 siesta: Atomic forces (eV/Ang): 1 -0.759407 1.571241 -0.535924 2 0.279524 -0.554649 0.111655 3 0.446446 -0.995113 0.194317 ---------------------------------------- Tot -0.033438 0.021478 -0.229952 ---------------------------------------- Max 1.571241 Res 0.742239 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.571241 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.48 3.15 -0.74 -1.02 0.28 -1.83 (Free)E + p*V (eV/cell) -466.0245 Target enthalpy (eV/cell) -465.7779 siesta: Stress tensor (static) (eV/Ang**3): 0.000380 -0.001091 0.000205 -0.001091 0.002165 -0.000453 0.000204 -0.000453 -0.000289 siesta: Pressure (static): -1.20505678 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000302 -0.001140 0.000174 -0.001140 0.001964 -0.000637 0.000173 -0.000637 -0.000460 siesta: Pressure (total): -0.96441446 kBar Anneal: Kinetic Energy= 7.1083416508490238E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000014596444629 siesta: Temp_ion = 373.375 K ==================================== Begin MD step = 13 ==================================== outcoor: Atomic coordinates (Ang): 0.00913425 -0.00567519 0.01027661 1 1 O 0.65696056 0.72859480 0.00411110 2 2 H -0.80485320 0.53489531 -0.18486782 2 3 H outcell: Unit cell vectors (Ang): 8.000658 0.000000 0.000000 0.000000 7.998949 0.000000 0.000000 0.000000 6.400399 outcell: Cell vector modules (Ang) : 8.000658 7.998949 6.400399 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6054 refcount: 1> new_DM -- step: 13 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 10 7: 25 1: 7 2 11: 25 1: 6 1: 12 3 1: 10 7: 25 8: 20 4 11: 25 1: 6 13: 20 5 11: 25 7: 25 1: 13 6 1: 10 1: 6 9: 20 7 1: 10 1: 6 1: 8 8 11: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5092 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.761664 -465.782006 -465.782006 0.005784 -2.583108 0.053422 scf: 2 -465.781478 -465.781887 -465.781887 0.002373 -2.550760 0.092209 scf: 3 -465.782130 -465.782065 -465.782065 0.001465 -2.571385 0.002537 scf: 4 -465.782067 -465.782066 -465.782066 0.000046 -2.571176 0.001531 scf: 5 -465.782067 -465.782066 -465.782066 0.000087 -2.570763 0.000496 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000868952 max |H_out - H_in| (eV) : 0.0004956762 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7821 siesta: Atomic forces (eV/Ang): 1 -0.796277 1.430085 -0.533844 2 0.352237 -0.460271 0.112404 3 0.409637 -0.952241 0.189323 ---------------------------------------- Tot -0.034403 0.017573 -0.232118 ---------------------------------------- Max 1.430085 Res 0.701043 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.430085 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.20 2.71 -0.73 -1.02 0.27 -1.95 (Free)E + p*V (eV/cell) -465.9682 Target enthalpy (eV/cell) -465.7821 siesta: Stress tensor (static) (eV/Ang**3): 0.000197 -0.001165 0.000194 -0.001165 0.001921 -0.000443 0.000193 -0.000443 -0.000287 siesta: Pressure (static): -0.97803831 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000127 -0.001214 0.000171 -0.001215 0.001689 -0.000635 0.000169 -0.000635 -0.000453 siesta: Pressure (total): -0.72815606 kBar Anneal: Kinetic Energy= 7.3852243787520724E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000014367829717 siesta: Temp_ion = 387.919 K ==================================== Begin MD step = 14 ==================================== outcoor: Atomic coordinates (Ang): 0.00934203 -0.00522661 0.01044158 1 1 O 0.65411779 0.72805967 0.00475270 2 2 H -0.80556556 0.52855555 -0.18975170 2 3 H outcell: Unit cell vectors (Ang): 8.000655 0.000000 0.000000 0.000000 7.998907 0.000000 0.000000 0.000000 6.400408 outcell: Cell vector modules (Ang) : 8.000655 7.998907 6.400408 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6037 refcount: 1> new_DM -- step: 14 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 10 7: 25 1: 7 2 12: 25 1: 6 1: 12 3 1: 10 7: 25 8: 20 4 12: 25 1: 6 13: 20 5 11: 25 7: 25 1: 13 6 1: 11 1: 6 9: 20 7 1: 11 1: 6 1: 8 8 11: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5088 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.764286 -465.786208 -465.786208 0.006171 -2.562145 0.058221 scf: 2 -465.785581 -465.786062 -465.786062 0.002561 -2.526793 0.100065 scf: 3 -465.786354 -465.786278 -465.786278 0.001579 -2.549292 0.002568 scf: 4 -465.786280 -465.786279 -465.786279 0.000050 -2.549057 0.001517 scf: 5 -465.786280 -465.786279 -465.786279 0.000092 -2.548602 0.000545 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000921359 max |H_out - H_in| (eV) : 0.0005453824 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7863 siesta: Atomic forces (eV/Ang): 1 -0.823992 1.277073 -0.527929 2 0.425444 -0.362104 0.112795 3 0.362880 -0.901597 0.181173 ---------------------------------------- Tot -0.035668 0.013372 -0.233961 ---------------------------------------- Max 1.277073 Res 0.657505 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.277073 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.11 2.24 -0.72 -1.01 0.25 -2.05 (Free)E + p*V (eV/cell) -465.9063 Target enthalpy (eV/cell) -465.7863 siesta: Stress tensor (static) (eV/Ang**3): -0.000007 -0.001227 0.000177 -0.001228 0.001659 -0.000428 0.000176 -0.000428 -0.000287 siesta: Pressure (static): -0.72909939 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000070 -0.001276 0.000160 -0.001276 0.001397 -0.000628 0.000158 -0.000628 -0.000448 siesta: Pressure (total): -0.46948252 kBar Anneal: Kinetic Energy= 7.6659645590842268E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000014222920839 siesta: Temp_ion = 402.665 K ==================================== Begin MD step = 15 ==================================== outcoor: Atomic coordinates (Ang): 0.00952969 -0.00474839 0.01059359 1 1 O 0.65144236 0.72738907 0.00543577 2 2 H -0.80613949 0.52188735 -0.19455715 2 3 H outcell: Unit cell vectors (Ang): 8.000657 0.000000 0.000000 0.000000 7.998872 0.000000 0.000000 0.000000 6.400417 outcell: Cell vector modules (Ang) : 8.000657 7.998872 6.400417 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6025 refcount: 1> new_DM -- step: 15 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 10 7: 25 1: 7 2 1: 14 1: 6 1: 8 3 1: 10 7: 25 8: 20 4 1: 14 1: 6 9: 20 5 11: 25 7: 25 1: 13 6 15: 25 1: 6 1: 12 7 15: 25 1: 6 13: 20 8 11: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5092 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.767271 -465.790367 -465.790367 0.006493 -2.539085 0.062214 scf: 2 -465.789660 -465.790203 -465.790203 0.002713 -2.501197 0.106404 scf: 3 -465.790532 -465.790446 -465.790446 0.001671 -2.525258 0.002597 scf: 4 -465.790448 -465.790447 -465.790447 0.000052 -2.525000 0.001502 scf: 5 -465.790448 -465.790448 -465.790448 0.000096 -2.524511 0.000592 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000961880 max |H_out - H_in| (eV) : 0.0005918475 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7904 siesta: Atomic forces (eV/Ang): 1 -0.841626 1.114935 -0.518205 2 0.497605 -0.261771 0.112863 3 0.307158 -0.843777 0.169864 ---------------------------------------- Tot -0.036864 0.009386 -0.235479 ---------------------------------------- Max 1.114935 Res 0.613187 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.114935 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.45 1.75 -0.71 -0.99 0.23 -2.12 (Free)E + p*V (eV/cell) -465.8407 Target enthalpy (eV/cell) -465.7904 siesta: Stress tensor (static) (eV/Ang**3): -0.000226 -0.001278 0.000153 -0.001278 0.001388 -0.000409 0.000152 -0.000409 -0.000289 siesta: Pressure (static): -0.46594608 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000281 -0.001324 0.000142 -0.001324 0.001094 -0.000615 0.000141 -0.000615 -0.000445 siesta: Pressure (total): -0.19645926 kBar Anneal: Kinetic Energy= 7.9410745728880384E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000014130286579 siesta: Temp_ion = 417.116 K ==================================== Begin MD step = 16 ==================================== outcoor: Atomic coordinates (Ang): 0.00969684 -0.00424446 0.01073290 1 1 O 0.64896130 0.72662130 0.00616025 2 2 H -0.80659640 0.51491326 -0.19928863 2 3 H outcell: Unit cell vectors (Ang): 8.000664 0.000000 0.000000 0.000000 7.998844 0.000000 0.000000 0.000000 6.400426 outcell: Cell vector modules (Ang) : 8.000664 7.998844 6.400426 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6021 refcount: 1> new_DM -- step: 16 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 10 7: 25 1: 7 2 12: 25 1: 6 1: 12 3 1: 10 7: 25 8: 20 4 12: 25 1: 6 13: 20 5 11: 25 7: 25 1: 13 6 1: 11 1: 6 9: 20 7 1: 11 1: 6 1: 8 8 11: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5079 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.770508 -465.794343 -465.794343 0.006749 -2.514101 0.065373 scf: 2 -465.793574 -465.794165 -465.794165 0.002830 -2.474162 0.111207 scf: 3 -465.794525 -465.794431 -465.794431 0.001739 -2.499463 0.002623 scf: 4 -465.794432 -465.794432 -465.794432 0.000054 -2.499186 0.001512 scf: 5 -465.794433 -465.794432 -465.794432 0.000099 -2.498670 0.000633 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000990211 max |H_out - H_in| (eV) : 0.0006332024 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7944 siesta: Atomic forces (eV/Ang): 1 -0.848257 0.945876 -0.504667 2 0.567059 -0.161009 0.112523 3 0.243275 -0.779498 0.155276 ---------------------------------------- Tot -0.037923 0.005368 -0.236868 ---------------------------------------- Max 0.945876 Res 0.569596 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.945876 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.81 1.26 -0.71 -0.96 0.19 -2.17 (Free)E + p*V (eV/cell) -465.7721 Target enthalpy (eV/cell) -465.7944 siesta: Stress tensor (static) (eV/Ang**3): -0.000457 -0.001314 0.000124 -0.001314 0.001110 -0.000386 0.000122 -0.000386 -0.000293 siesta: Pressure (static): -0.19199905 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000505 -0.001357 0.000117 -0.001357 0.000785 -0.000597 0.000116 -0.000597 -0.000444 siesta: Pressure (total): 0.08715946 kBar Anneal: Kinetic Energy= 8.2023379472691074E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000014122053449 siesta: Temp_ion = 430.839 K ==================================== Begin MD step = 17 ==================================== outcoor: Atomic coordinates (Ang): 0.00984338 -0.00371891 0.01085986 1 1 O 0.64670058 0.72579476 0.00692593 2 2 H -0.80696077 0.50765824 -0.20395180 2 3 H outcell: Unit cell vectors (Ang): 8.000676 0.000000 0.000000 0.000000 7.998825 0.000000 0.000000 0.000000 6.400435 outcell: Cell vector modules (Ang) : 8.000676 7.998825 6.400435 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6023 refcount: 1> new_DM -- step: 17 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 7: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 6 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 10 7: 25 1: 7 2 12: 25 1: 6 1: 12 3 1: 10 7: 25 8: 20 4 12: 25 1: 6 13: 20 5 11: 25 7: 25 1: 13 6 1: 11 1: 6 9: 20 7 1: 11 1: 6 1: 8 8 11: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5082 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.773944 -465.798064 -465.798064 0.006935 -2.487372 0.067666 scf: 2 -465.797252 -465.797877 -465.797877 0.002910 -2.445897 0.114434 scf: 3 -465.798257 -465.798158 -465.798158 0.001783 -2.472102 0.002676 scf: 4 -465.798159 -465.798158 -465.798158 0.000056 -2.471810 0.001525 scf: 5 -465.798159 -465.798159 -465.798159 0.000101 -2.471275 0.000668 scf: 6 -465.798159 -465.798159 -465.798159 0.000011 -2.471209 0.000410 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000107450 max |H_out - H_in| (eV) : 0.0004100741 SCF cycle converged after 6 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7982 siesta: Atomic forces (eV/Ang): 1 -0.843209 0.772359 -0.487205 2 0.632051 -0.061676 0.111566 3 0.172024 -0.709571 0.137545 ---------------------------------------- Tot -0.039134 0.001111 -0.238094 ---------------------------------------- Max 0.843209 Res 0.528378 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.843209 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.18 0.76 -0.71 -0.92 0.14 -2.20 (Free)E + p*V (eV/cell) -465.7018 Target enthalpy (eV/cell) -465.7982 siesta: Stress tensor (static) (eV/Ang**3): -0.000697 -0.001335 0.000089 -0.001335 0.000830 -0.000357 0.000088 -0.000357 -0.000299 siesta: Pressure (static): 0.08853476 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000736 -0.001373 0.000086 -0.001374 0.000476 -0.000574 0.000085 -0.000574 -0.000446 siesta: Pressure (total): 0.37687780 kBar Anneal: Kinetic Energy= 8.4432239700775596E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000014188735704 siesta: Temp_ion = 443.492 K ==================================== Begin MD step = 18 ==================================== outcoor: Atomic coordinates (Ang): 0.00996945 -0.00317595 0.01097490 1 1 O 0.64468439 0.72494722 0.00773235 2 2 H -0.80725983 0.50014936 -0.20855352 2 3 H outcell: Unit cell vectors (Ang): 8.000695 0.000000 0.000000 0.000000 7.998814 0.000000 0.000000 0.000000 6.400444 outcell: Cell vector modules (Ang) : 8.000695 7.998814 6.400444 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6033 refcount: 1> new_DM -- step: 18 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 10 7: 25 1: 7 2 1: 15 1: 6 1: 8 3 1: 10 7: 25 8: 20 4 1: 15 1: 6 9: 20 5 11: 25 7: 25 1: 13 6 16: 25 1: 6 1: 12 7 16: 25 1: 6 13: 20 8 11: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5079 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.777517 -465.801453 -465.801453 0.007057 -2.459092 0.069074 scf: 2 -465.800622 -465.801263 -465.801263 0.002954 -2.416614 0.116043 scf: 3 -465.801653 -465.801551 -465.801551 0.001805 -2.443374 0.002895 scf: 4 -465.801553 -465.801552 -465.801552 0.000057 -2.443070 0.001640 scf: 5 -465.801553 -465.801552 -465.801552 0.000102 -2.442524 0.000695 scf: 6 -465.801552 -465.801552 -465.801552 0.000011 -2.442456 0.000429 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000111130 max |H_out - H_in| (eV) : 0.0004286267 SCF cycle converged after 6 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8016 siesta: Atomic forces (eV/Ang): 1 -0.825463 0.598507 -0.465891 2 0.691109 0.034258 0.110317 3 0.095157 -0.635289 0.116506 ---------------------------------------- Tot -0.039197 -0.002524 -0.239068 ---------------------------------------- Max 0.825463 Res 0.491466 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.825463 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.55 0.28 -0.72 -0.87 0.08 -2.20 (Free)E + p*V (eV/cell) -465.6319 Target enthalpy (eV/cell) -465.8016 siesta: Stress tensor (static) (eV/Ang**3): -0.000937 -0.001339 0.000049 -0.001339 0.000558 -0.000325 0.000048 -0.000325 -0.000307 siesta: Pressure (static): 0.36661858 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000969 -0.001373 0.000048 -0.001373 0.000176 -0.000546 0.000047 -0.000546 -0.000450 siesta: Pressure (total): 0.66342934 kBar Anneal: Kinetic Energy= 8.6593256292783229E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000014336713370 siesta: Temp_ion = 454.843 K ==================================== Begin MD step = 19 ==================================== outcoor: Atomic coordinates (Ang): 0.01007554 -0.00261976 0.01107858 1 1 O 0.64293464 0.72411505 0.00857898 2 2 H -0.80752283 0.49241522 -0.21310191 2 3 H outcell: Unit cell vectors (Ang): 8.000720 0.000000 0.000000 0.000000 7.998810 0.000000 0.000000 0.000000 6.400453 outcell: Cell vector modules (Ang) : 8.000720 7.998810 6.400453 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6049 refcount: 1> new_DM -- step: 19 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.940 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 10 7: 25 1: 7 2 1: 15 1: 6 1: 8 3 1: 10 7: 25 8: 20 4 1: 15 1: 6 9: 20 5 11: 25 7: 25 1: 13 6 16: 25 1: 6 1: 12 7 16: 25 1: 6 13: 20 8 11: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5058 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.781205 -465.804489 -465.804489 0.007092 -2.429454 0.069606 scf: 2 -465.803662 -465.804302 -465.804302 0.002962 -2.386496 0.116161 scf: 3 -465.804693 -465.804590 -465.804590 0.001805 -2.413475 0.003100 scf: 4 -465.804592 -465.804591 -465.804591 0.000057 -2.413166 0.001754 scf: 5 -465.804592 -465.804591 -465.804591 0.000101 -2.412618 0.000714 scf: 6 -465.804591 -465.804591 -465.804591 0.000011 -2.412551 0.000443 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000113103 max |H_out - H_in| (eV) : 0.0004429172 SCF cycle converged after 6 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8046 siesta: Atomic forces (eV/Ang): 1 -0.795132 0.424811 -0.441166 2 0.742385 0.124810 0.108495 3 0.013411 -0.557837 0.092509 ---------------------------------------- Tot -0.039336 -0.008216 -0.240163 ---------------------------------------- Max 0.795132 Res 0.460161 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.795132 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.93 -0.19 -0.73 -0.82 0.01 -2.17 (Free)E + p*V (eV/cell) -465.5621 Target enthalpy (eV/cell) -465.8046 siesta: Stress tensor (static) (eV/Ang**3): -0.001179 -0.001325 0.000004 -0.001326 0.000290 -0.000289 0.000003 -0.000289 -0.000317 siesta: Pressure (static): 0.64408619 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001204 -0.001356 0.000004 -0.001356 -0.000116 -0.000514 0.000003 -0.000514 -0.000456 siesta: Pressure (total): 0.94849288 kBar Anneal: Kinetic Energy= 8.8485253986692047E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000014573407716 siesta: Temp_ion = 464.781 K ==================================== Begin MD step = 20 ==================================== outcoor: Atomic coordinates (Ang): 0.01016239 -0.00205452 0.01117149 1 1 O 0.64147022 0.72333251 0.00946503 2 2 H -0.80778084 0.48448559 -0.21760614 2 3 H outcell: Unit cell vectors (Ang): 8.000750 0.000000 0.000000 0.000000 7.998813 0.000000 0.000000 0.000000 6.400463 outcell: Cell vector modules (Ang) : 8.000750 7.998813 6.400463 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6073 refcount: 1> new_DM -- step: 20 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 10 7: 25 1: 7 2 1: 15 1: 6 1: 8 3 1: 10 7: 25 8: 20 4 1: 15 1: 6 9: 20 5 11: 25 7: 25 1: 13 6 16: 25 1: 6 1: 12 7 16: 25 1: 6 13: 20 8 11: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5063 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.784998 -465.807169 -465.807169 0.007052 -2.398664 0.069279 scf: 2 -465.806366 -465.806989 -465.806989 0.002936 -2.355749 0.114811 scf: 3 -465.807371 -465.807270 -465.807270 0.001782 -2.382613 0.003281 scf: 4 -465.807272 -465.807271 -465.807271 0.000057 -2.382304 0.001854 scf: 5 -465.807272 -465.807272 -465.807272 0.000099 -2.381763 0.000724 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000989446 max |H_out - H_in| (eV) : 0.0007240877 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8073 siesta: Atomic forces (eV/Ang): 1 -0.753055 0.255476 -0.413429 2 0.784303 0.208182 0.106244 3 -0.071160 -0.478572 0.065881 ---------------------------------------- Tot -0.039912 -0.014914 -0.241305 ---------------------------------------- Max 0.784303 Res 0.436078 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.784303 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.29 -0.63 -0.75 -0.77 -0.07 -2.12 (Free)E + p*V (eV/cell) -465.4951 Target enthalpy (eV/cell) -465.8073 siesta: Stress tensor (static) (eV/Ang**3): -0.001409 -0.001298 -0.000045 -0.001298 0.000035 -0.000252 -0.000046 -0.000252 -0.000329 siesta: Pressure (static): 0.90994500 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001427 -0.001324 -0.000044 -0.001325 -0.000393 -0.000480 -0.000046 -0.000480 -0.000466 siesta: Pressure (total): 1.22100136 kBar Anneal: Kinetic Energy= 9.0108889602755066E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000014892959881 siesta: Temp_ion = 473.309 K siesta: Program's energy decomposition (eV): siesta: Ebs = -103.716386 siesta: Eions = 815.854478 siesta: Ena = 175.041673 siesta: Ekin = 352.166313 siesta: Enl = -62.194914 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -2.799606 siesta: DUscf = 0.740732 siesta: DUext = 0.000000 siesta: Exc = -112.906991 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.122355 siesta: Eharris = -465.684917 siesta: Etot = -465.684917 siesta: FreeEng = -465.684917 siesta: Final energy (eV): siesta: Band Struct. = -103.716386 siesta: Kinetic = 352.166313 siesta: Hartree = 415.187044 siesta: Edftu = 0.000000 siesta: Eso = 0.000000 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -112.906991 siesta: Ion-electron = -1138.323169 siesta: Ion-ion = 18.069531 siesta: Ekinion = 0.122355 siesta: Total = -465.684917 siesta: Fermi = -2.381763 siesta: Atomic forces (eV/Ang): siesta: 1 -0.753055 0.255476 -0.413429 siesta: 2 0.784303 0.208182 0.106244 siesta: 3 -0.071160 -0.478572 0.065881 siesta: ---------------------------------------- siesta: Tot -0.039912 -0.014914 -0.241305 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.001409 -0.001298 -0.000045 siesta: -0.001298 0.000035 -0.000252 siesta: -0.000046 -0.000252 -0.000329 siesta: Cell volume = 409.607278 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00000619 0.00000227 Ry/Bohr**3 siesta: 0.00056794 0.00020885 eV/Ang**3 siesta: 0.90994500 0.33461157 kBar (Free)E+ p_basis*V_orbitals = -465.222105 (Free)Eharris+ p_basis*V_orbitals = -465.222105 siesta: Electric dipole (a.u.) = -0.086058 0.559014 -0.107419 siesta: Electric dipole (Debye) = -0.218738 1.420873 -0.273032 cite: Please see "h2o.bib" for an exhaustive BiBTeX file. cite: Please clearly indicate Siesta version in published work: v4.1-b4-351 cite: This calculation has made use of the following articles cite: which are encouraged to be cited in a published work. Primary SIESTA paper DOI: www.doi.org/10.1088/0953-8984/14/11/302 >> End of run: 22-JAN-2021 21:45:20 Job completed Siesta Version : v4.1-b4-351 Architecture : x86_64-linux-n-62-26-19 Compiler version: GNU Fortran (GCC) 9.3.0 Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis PARALLEL version NetCDF support NetCDF-4 support NetCDF-4 MPI-IO support METIS ordering support Lua support * Running on 8 nodes in parallel >> Start of run: 22-JAN-2021 21:45:21 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input reinit: Dumped input in INPUT_TMP.53000 ************************** Dump of input data file **************************** SystemName Water molecule -- md anneal SystemLabel h2o NumberOfAtoms 3 NumberOfSpecies 2 MeshCutoff 100 Ry %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 1 H %endblock ChemicalSpeciesLabel LatticeConstant 8.0 Ang %block LatticeVectors 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.8 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.000 0.000 0.000 1 0.757 0.586 0.000 2 -0.757 0.586 0.000 2 %endblock AtomicCoordinatesAndAtomicSpecies Solution.Method diagon MeshCutoff 100 Ry WriteCoorStep .true. WriteForces .true. WriteMDHistory .true. MD.UseSaveXV T MD.TypeOfRun Anneal MD.InitialTemperature 600 K MD.TargetTemperature 0 K MD.Initial.Time.Step 1 MD.Final.Time.Step 20 MD.Length.Time.Step 0.2 fs ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: Water molecule -- md anneal reinit: ----------------------------------------------------------------------- reinit: System Label: h2o reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Atomic number: 8 Label: O Species number: 2 Atomic number: 1 Label: H Ground state valence configuration: 2s02 2p04 Reading pseudopotential information in formatted form from O.psf Valence configuration for pseudopotential generation: 2s( 2.00) rc: 1.14 2p( 4.00) rc: 1.14 3d( 0.00) rc: 1.14 4f( 0.00) rc: 1.14 Ground state valence configuration: 1s01 Reading pseudopotential information in formatted form from H.psf Valence configuration for pseudopotential generation: 1s( 1.00) rc: 1.25 2p( 0.00) rc: 1.25 3d( 0.00) rc: 1.25 4f( 0.00) rc: 1.25 For O, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. For H, standard SIESTA heuristics set lmxkb to 2 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. =============================================================================== O Z= 8 Mass= 16.000 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=2 i=1 nzeta=2 polorb=0 (2s) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 0.0000 0.0000 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=2 i=1 nzeta=2 polorb=1 (2p) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 0.0000 0.0000 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for O (Z = 8) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Valence charge for ps generation: 6.00000 xc_check: Exchange-correlation functional: xc_check: Ceperley-Alder V l=0 = -2*Zval/r beyond r= 1.1278 V l=1 = -2*Zval/r beyond r= 1.1278 V l=2 = -2*Zval/r beyond r= 1.1278 V l=3 = -2*Zval/r beyond r= 1.1138 All V_l potentials equal beyond r= 1.1278 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.1278 VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 atom: Maximum radius for r*vlocal+2*Zval: 1.18566 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910 l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047 l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484 l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 2s SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 3.305093 energy = -1.723766 kinetic = 1.614911 potential(screened) = -3.338677 potential(ionic) = -11.304675 izeta = 2 rmatch = 2.510382 splitnorm = 0.150000 energy = -1.471299 kinetic = 2.446434 potential(screened) = -3.917732 potential(ionic) = -12.476133 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 2p SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 3.937239 energy = -0.658841 kinetic = 5.005986 potential(screened) = -5.664827 potential(ionic) = -13.452360 izeta = 2 rmatch = 2.541963 splitnorm = 0.150000 energy = -0.367441 kinetic = 7.530509 potential(screened) = -7.897949 potential(ionic) = -16.611953 POLgen: Perturbative polarization orbital with L= 2 POLgen: Polarization orbital for state 2p izeta = 1 rc = 3.937239 energy = 2.398520 kinetic = 4.716729 potential(screened) = -2.318209 potential(ionic) = -8.603170 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 2s( 2.00) 2p( 4.00) Vna: chval, zval: 6.00000 6.00000 Vna: Cut-off radius for the neutral-atom potential: 3.937239 atom: _________________________________________________________________________ =============================================================================== H Z= 1 Mass= 1.0100 Charge= 0.17977+309 Lmxo=0 Lmxkb= 2 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=1 i=1 nzeta=2 polorb=1 (1s) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 0.0000 0.0000 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for H (Z = 1) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Valence charge for ps generation: 1.00000 xc_check: Exchange-correlation functional: xc_check: Ceperley-Alder V l=0 = -2*Zval/r beyond r= 1.2343 V l=1 = -2*Zval/r beyond r= 1.2189 V l=2 = -2*Zval/r beyond r= 1.2189 All V_l potentials equal beyond r= 1.2343 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.2343 VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 atom: Maximum radius for r*vlocal+2*Zval: 1.21892 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422 l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697 l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281 KBgen: Total number of Kleinman-Bylander projectors: 9 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 1s SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 4.828263 energy = -0.449375 kinetic = 0.929372 potential(screened) = -1.378747 potential(ionic) = -1.915047 izeta = 2 rmatch = 3.854947 splitnorm = 0.150000 energy = -0.336153 kinetic = 1.505294 potential(screened) = -1.841447 potential(ionic) = -2.413582 POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 1s izeta = 1 rc = 4.828263 energy = 0.706972 kinetic = 1.396397 potential(screened) = -0.689424 potential(ionic) = -1.169792 atom: Total number of Sankey-type orbitals: 5 atm_pop: Valence configuration (for local Pseudopot. screening): 1s( 1.00) Vna: chval, zval: 1.00000 1.00000 Vna: Cut-off radius for the neutral-atom potential: 4.828263 atom: _________________________________________________________________________ prinput: Basis input ---------------------------------------------------------- PAO.BasisType split %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 1 H # Species index, atomic number, species label %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set O 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 3.305 2.510 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 3.937 2.542 1.000 1.000 H 1 # Species label, number of l-shells n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.828 3.855 1.000 1.000 %endblock PAO.Basis prinput: ---------------------------------------------------------------------- Dumping basis to NetCDF file O.ion.nc Dumping basis to NetCDF file H.ion.nc coor: Atomic-coordinates input format = Cartesian coordinates coor: (in Angstroms) ioxv: Reading coordinates and velocities from file ! Info in XV file prevails over previous structure input siesta: Atomic coordinates (Bohr) and species siesta: 0.01933 -0.00280 0.02127 1 1 siesta: 1.21000 1.36558 0.01963 2 2 siesta: -1.52702 0.90025 -0.41966 2 3 siesta: System type = molecule initatomlists: Number of atoms, orbitals, and projectors: 3 23 34 siesta: ******************** Simulation parameters **************************** siesta: siesta: The following are some of the parameters of the simulation. siesta: A complete list of the parameters used, including default values, siesta: can be found in file out.fdf siesta: redata: Spin configuration = none redata: Number of spin components = 1 redata: Time-Reversal Symmetry = T redata: Spin spiral = F redata: Long output = F redata: Number of Atomic Species = 2 redata: Charge density info will appear in .RHO file redata: Write Mulliken Pop. = NO redata: Matel table size (NRTAB) = 1024 redata: Mesh Cutoff = 100.0000 Ry redata: Net charge of the system = 0.0000 |e| redata: Min. number of SCF Iter = 0 redata: Max. number of SCF Iter = 1000 redata: SCF convergence failure will abort job redata: SCF mix quantity = Hamiltonian redata: Mix DM or H after convergence = F redata: Recompute H after scf cycle = F redata: Mix DM in first SCF step = T redata: Write Pulay info on disk = F redata: New DM Occupancy tolerance = 0.000000000001 redata: No kicks to SCF redata: DM Mixing Weight for Kicks = 0.5000 redata: Require Harris convergence for SCF = F redata: Harris energy tolerance for SCF = 0.000100 eV redata: Require DM convergence for SCF = T redata: DM tolerance for SCF = 0.000100 redata: Require EDM convergence for SCF = F redata: EDM tolerance for SCF = 0.001000 eV redata: Require H convergence for SCF = T redata: Hamiltonian tolerance for SCF = 0.001000 eV redata: Require (free) Energy convergence for SCF = F redata: (free) Energy tolerance for SCF = 0.000100 eV redata: Using Saved Data (generic) = F redata: Use continuation files for DM = F redata: Neglect nonoverlap interactions = F redata: Method of Calculation = Diagonalization redata: Electronic Temperature = 299.9869 K redata: Fix the spin of the system = F redata: Dynamics option = Annealing MD run redata: Initial MD time step = 1 redata: Final MD time step = 20 redata: Length of MD time step = 0.2000 fs redata: Initial Temperature of MD run = 600.0000 K redata: Annealing Option = Temperature and Pressure redata: Target Temperature = 0.0000 Kelvin redata: Target Pressure = 0.0000 eV/Ang**3 redata: Annealing Relaxation Time = 100.0000 fs redata: Approx. Bulk Modulus = 0.6241 eV/Ang**3 mix.SCF: Pulay mixing = Pulay mix.SCF: Variant = stable mix.SCF: History steps = 2 mix.SCF: Linear mixing weight = 0.250000 mix.SCF: Mixing weight = 0.250000 mix.SCF: SVD condition = 0.1000E-07 redata: Save all siesta data in one NC = F redata: *********************************************************************** %block SCF.Mixers Pulay %endblock SCF.Mixers %block SCF.Mixer.Pulay # Mixing method method pulay variant stable # Mixing options weight 0.2500 weight.linear 0.2500 history 2 %endblock SCF.Mixer.Pulay Size of DM history Fstack: 1 Total number of electrons: 8.000000 Total ionic charge: 8.000000 * ProcessorY, Blocksize: 2 3 * Orbital distribution balance (max,min): 3 2 Kpoints in: 1 . Kpoints trimmed: 1 siesta: k-grid: Number of k-points = 1 siesta: k-grid: Cutoff (effective) = 3.200 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 1 0 0 0.000 siesta: k-grid: 0 1 0 0.000 siesta: k-grid: 0 0 1 0.000 diag: Algorithm = D&C diag: Parallel over k = F diag: Use parallel 2D distribution = T diag: Parallel block-size = 3 diag: Parallel distribution = 2 x 4 diag: Used triangular part = Lower diag: Absolute tolerance = 0.100E-15 diag: Orthogonalization factor = 0.100E-05 diag: Memory factor = 1.0000 ts: ************************************************************** ts: Save H and S matrices = F ts: Save DM and EDM matrices = F ts: Only save the overlap matrix S = F ts: ************************************************************** ************************ Begin: TS CHECKS AND WARNINGS ************************ ************************ End: TS CHECKS AND WARNINGS ************************** ==================================== Begin MD step = 1 ==================================== outcoor: Atomic coordinates (Ang): 0.01023107 -0.00148430 0.01125432 1 1 O 0.64030643 0.72263107 0.01038958 2 2 H -0.80806590 0.47639088 -0.22207642 2 3 H outcell: Unit cell vectors (Ang): 8.000787 0.000000 0.000000 0.000000 7.998824 0.000000 0.000000 0.000000 6.400472 outcell: Cell vector modules (Ang) : 8.000787 7.998824 6.400472 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6103 refcount: 1> new_DM -- step: 1 Initializing Density Matrix... DM filled with atomic data: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 10 7: 25 1: 7 2 1: 15 1: 6 1: 8 3 1: 10 7: 25 8: 20 4 1: 15 1: 6 9: 20 5 11: 25 7: 25 1: 13 6 16: 25 1: 6 1: 12 7 16: 25 1: 6 13: 20 8 11: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5055 stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -82.363797 siesta: Eions = 815.854478 siesta: Ena = 175.059510 siesta: Ekin = 375.573323 siesta: Enl = -68.422973 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -16.645407 siesta: DUscf = 2.033469 siesta: DUext = 0.000000 siesta: Exc = -116.755140 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -467.002232 siesta: Etot = -465.011696 siesta: FreeEng = -465.011696 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -467.002232 -465.011696 -465.011696 1.404063 -4.598147 7.160539 timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.52 scf: 2 -466.195486 -465.716811 -465.716811 0.055868 -3.425522 2.741972 scf: 3 -465.820353 -465.805033 -465.805033 0.026131 -2.654425 0.350635 scf: 4 -465.810569 -465.807984 -465.807984 0.010030 -2.575805 0.267068 scf: 5 -465.810093 -465.809462 -465.809462 0.021350 -2.352336 0.056596 scf: 6 -465.809661 -465.809577 -465.809577 0.000635 -2.335904 0.028034 scf: 7 -465.809635 -465.809608 -465.809608 0.000737 -2.336635 0.020404 scf: 8 -465.809634 -465.809622 -465.809622 0.000619 -2.339497 0.015320 scf: 9 -465.809630 -465.809627 -465.809627 0.000679 -2.345505 0.006492 scf: 10 -465.809626 -465.809627 -465.809627 0.000178 -2.348920 0.002942 scf: 11 -465.809627 -465.809627 -465.809627 0.000016 -2.350002 0.002134 scf: 12 -465.809627 -465.809627 -465.809627 0.000030 -2.350409 0.001126 scf: 13 -465.809627 -465.809627 -465.809627 0.000023 -2.350432 0.000662 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000231111 max |H_out - H_in| (eV) : 0.0006616483 SCF cycle converged after 13 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8096 siesta: E_KS - E_eggbox = -465.8096 siesta: Atomic forces (eV/Ang): 1 -0.697499 0.093838 -0.382804 2 0.815521 0.282976 0.102755 3 -0.157263 -0.397901 0.037928 ---------------------------------------- Tot -0.039241 -0.021087 -0.242121 ---------------------------------------- Max 0.815521 Res 0.419266 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.815521 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.63 -1.04 -0.76 -0.71 -0.16 -2.04 (Free)E + p*V (eV/cell) -465.4324 Target enthalpy (eV/cell) -465.8096 siesta: Stress tensor (static) (eV/Ang**3): -0.001627 -0.001250 -0.000097 -0.001250 -0.000201 -0.000212 -0.000097 -0.000212 -0.000342 siesta: Pressure (static): 1.15873245 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001639 -0.001275 -0.000097 -0.001275 -0.000647 -0.000442 -0.000097 -0.000442 -0.000476 siesta: Pressure (total): 1.47549453 kBar Anneal: Kinetic Energy= 9.1480902755396009E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000015253293477 siesta: Temp_ion = 480.516 K ==================================== Begin MD step = 2 ==================================== outcoor: Atomic coordinates (Ang): 0.01028293 -0.00091298 0.01132783 1 1 O 0.63945447 0.72203886 0.01135123 2 2 H -0.80841054 0.46816192 -0.22652341 2 3 H outcell: Unit cell vectors (Ang): 8.000829 0.000000 0.000000 0.000000 7.998841 0.000000 0.000000 0.000000 6.400482 outcell: Cell vector modules (Ang) : 8.000829 7.998841 6.400482 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6139 refcount: 1> new_DM -- step: 2 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 10 7: 25 1: 7 2 1: 15 1: 6 1: 8 3 1: 10 7: 25 8: 20 4 1: 15 1: 6 9: 20 5 11: 25 7: 25 1: 13 6 16: 25 1: 6 1: 12 7 16: 25 1: 6 13: 20 8 11: 25 7: 25 14: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5047 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.792944 -465.811591 -465.811591 0.006801 -2.334519 0.066250 scf: 2 -465.810891 -465.811439 -465.811439 0.002799 -2.293087 0.108035 scf: 3 -465.811777 -465.811687 -465.811687 0.001685 -2.318822 0.003513 scf: 4 -465.811689 -465.811688 -465.811688 0.000055 -2.318520 0.001978 scf: 5 -465.811690 -465.811689 -465.811689 0.000093 -2.318007 0.000711 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000933262 max |H_out - H_in| (eV) : 0.0007106299 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8117 siesta: Atomic forces (eV/Ang): 1 -0.630976 -0.056789 -0.349734 2 0.834504 0.346475 0.099467 3 -0.242454 -0.318468 0.007779 ---------------------------------------- Tot -0.038927 -0.028782 -0.242489 ---------------------------------------- Max 0.834504 Res 0.409644 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.834504 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.94 -1.40 -0.79 -0.64 -0.25 -1.94 (Free)E + p*V (eV/cell) -465.3750 Target enthalpy (eV/cell) -465.8117 siesta: Stress tensor (static) (eV/Ang**3): -0.001825 -0.001186 -0.000150 -0.001186 -0.000413 -0.000169 -0.000152 -0.000169 -0.000358 siesta: Pressure (static): 1.38632289 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001832 -0.001210 -0.000153 -0.001210 -0.000874 -0.000402 -0.000155 -0.000402 -0.000491 siesta: Pressure (total): 1.70790557 kBar Anneal: Kinetic Energy= 9.2637009031422898E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000015742797601 siesta: Temp_ion = 486.588 K ==================================== Begin MD step = 3 ==================================== outcoor: Atomic coordinates (Ang): 0.01031959 -0.00034415 0.01139283 1 1 O 0.63892088 0.72157967 0.01234865 2 2 H -0.80884690 0.45982902 -0.23095857 2 3 H outcell: Unit cell vectors (Ang): 8.000876 0.000000 0.000000 0.000000 7.998864 0.000000 0.000000 0.000000 6.400492 outcell: Cell vector modules (Ang) : 8.000876 7.998864 6.400492 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6182 refcount: 1> new_DM -- step: 3 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 1: 11 7: 25 1: 7 2 1: 15 1: 6 1: 8 3 1: 11 7: 25 8: 20 4 1: 15 1: 6 9: 20 5 12: 25 7: 25 1: 14 6 16: 25 1: 6 1: 12 7 16: 25 1: 6 13: 20 8 12: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5045 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.797128 -465.813436 -465.813436 0.006476 -2.301422 0.063479 scf: 2 -465.812800 -465.813296 -465.813296 0.002670 -2.261625 0.102799 scf: 3 -465.813604 -465.813522 -465.813522 0.001602 -2.286258 0.003621 scf: 4 -465.813524 -465.813523 -465.813523 0.000051 -2.285981 0.002033 scf: 5 -465.813524 -465.813524 -465.813524 0.000086 -2.285511 0.000697 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000863948 max |H_out - H_in| (eV) : 0.0006973481 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8135 siesta: Atomic forces (eV/Ang): 1 -0.553766 -0.195029 -0.315015 2 0.840306 0.398460 0.094896 3 -0.324929 -0.239967 -0.022568 ---------------------------------------- Tot -0.038389 -0.036536 -0.242687 ---------------------------------------- Max 0.840306 Res 0.405722 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.840306 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.21 -1.72 -0.81 -0.58 -0.34 -1.81 (Free)E + p*V (eV/cell) -465.3246 Target enthalpy (eV/cell) -465.8135 siesta: Stress tensor (static) (eV/Ang**3): -0.001998 -0.001105 -0.000204 -0.001106 -0.000599 -0.000126 -0.000206 -0.000126 -0.000374 siesta: Pressure (static): 1.58656844 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002002 -0.001130 -0.000211 -0.001131 -0.001072 -0.000362 -0.000213 -0.000362 -0.000506 siesta: Pressure (total): 1.91221218 kBar Anneal: Kinetic Energy= 9.3622974966930533E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000016255153119 siesta: Temp_ion = 491.767 K ==================================== Begin MD step = 4 ==================================== outcoor: Atomic coordinates (Ang): 0.01034295 0.00021887 0.01145017 1 1 O 0.63870718 0.72127286 0.01338004 2 2 H -0.80940599 0.45142209 -0.23539343 2 3 H outcell: Unit cell vectors (Ang): 8.000927 0.000000 0.000000 0.000000 7.998892 0.000000 0.000000 0.000000 6.400503 outcell: Cell vector modules (Ang) : 8.000927 7.998892 6.400503 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6229 refcount: 1> new_DM -- step: 4 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.935 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 7: 20 8 1: 7 6: 25 7: 20 New grid distribution: 3 1 1: 11 7: 25 1: 7 2 1: 15 1: 6 1: 8 3 1: 11 7: 25 8: 20 4 1: 15 1: 6 9: 20 5 12: 25 7: 25 1: 14 6 16: 25 1: 6 1: 12 7 16: 25 1: 6 13: 20 8 12: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 PhiOnMesh: Number of (b)points on node 0 = 2160 PhiOnMesh: nlist on node 0 = 4781 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.801471 -465.815117 -465.815117 0.006156 -2.268074 0.060150 scf: 2 -465.814567 -465.815003 -465.815003 0.002529 -2.230205 0.096543 scf: 3 -465.815275 -465.815203 -465.815203 0.001510 -2.253541 0.003645 scf: 4 -465.815205 -465.815204 -465.815204 0.000048 -2.253286 0.002041 scf: 5 -465.815205 -465.815205 -465.815205 0.000080 -2.252856 0.000669 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000804003 max |H_out - H_in| (eV) : 0.0006692745 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8152 siesta: Atomic forces (eV/Ang): 1 -0.467315 -0.318649 -0.279184 2 0.832252 0.437656 0.089460 3 -0.402597 -0.163931 -0.052919 ---------------------------------------- Tot -0.037660 -0.044925 -0.242643 ---------------------------------------- Max 0.832252 Res 0.405766 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.832252 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.43 -1.99 -0.84 -0.51 -0.43 -1.66 (Free)E + p*V (eV/cell) -465.2819 Target enthalpy (eV/cell) -465.8152 siesta: Stress tensor (static) (eV/Ang**3): -0.002141 -0.001009 -0.000257 -0.001010 -0.000758 -0.000083 -0.000258 -0.000083 -0.000390 siesta: Pressure (static): 1.75703944 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002144 -0.001038 -0.000268 -0.001039 -0.001239 -0.000321 -0.000270 -0.000321 -0.000523 siesta: Pressure (total): 2.08614565 kBar Anneal: Kinetic Energy= 9.4483365518115026E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000016810869592 siesta: Temp_ion = 496.287 K ==================================== Begin MD step = 5 ==================================== outcoor: Atomic coordinates (Ang): 0.01035508 0.00077315 0.01150071 1 1 O 0.63880963 0.72113291 0.01444328 2 2 H -0.81011693 0.44297003 -0.23983951 2 3 H outcell: Unit cell vectors (Ang): 8.000982 0.000000 0.000000 0.000000 7.998924 0.000000 0.000000 0.000000 6.400513 outcell: Cell vector modules (Ang) : 8.000982 7.998924 6.400513 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6280 refcount: 1> new_DM -- step: 5 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 7: 20 8 1: 7 6: 25 7: 20 New grid distribution: 3 1 15: 25 7: 25 1: 14 2 1: 15 1: 6 1: 8 3 1: 15 1: 6 9: 20 4 15: 25 7: 25 15: 20 5 1: 14 7: 25 1: 7 6 16: 25 1: 6 1: 12 7 1: 14 7: 25 8: 20 8 16: 25 1: 6 13: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 PhiOnMesh: Number of (b)points on node 0 = 2160 PhiOnMesh: nlist on node 0 = 4784 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.805976 -465.816695 -465.816695 0.005782 -2.234604 0.056246 scf: 2 -465.816229 -465.816602 -465.816602 0.002367 -2.199039 0.089427 scf: 3 -465.816837 -465.816774 -465.816774 0.001406 -2.220845 0.003618 scf: 4 -465.816776 -465.816775 -465.816775 0.000044 -2.220619 0.002018 scf: 5 -465.816777 -465.816776 -465.816776 0.000074 -2.220235 0.000633 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000735773 max |H_out - H_in| (eV) : 0.0006334530 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8168 siesta: Atomic forces (eV/Ang): 1 -0.374587 -0.425510 -0.243168 2 0.809987 0.463478 0.083087 3 -0.473131 -0.091454 -0.082527 ---------------------------------------- Tot -0.037731 -0.053485 -0.242608 ---------------------------------------- Max 0.809987 Res 0.407884 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.809987 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.61 -2.20 -0.87 -0.45 -0.52 -1.50 (Free)E + p*V (eV/cell) -465.2479 Target enthalpy (eV/cell) -465.8168 siesta: Stress tensor (static) (eV/Ang**3): -0.002250 -0.000902 -0.000306 -0.000902 -0.000887 -0.000041 -0.000308 -0.000041 -0.000408 siesta: Pressure (static): 1.89276734 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002252 -0.000937 -0.000324 -0.000937 -0.001373 -0.000281 -0.000326 -0.000281 -0.000541 siesta: Pressure (total): 2.22489414 kBar Anneal: Kinetic Energy= 9.5263378612578335E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000017411212361 siesta: Temp_ion = 500.384 K ==================================== Begin MD step = 6 ==================================== outcoor: Atomic coordinates (Ang): 0.01035822 0.00131614 0.01154533 1 1 O 0.63921908 0.72116919 0.01553589 2 2 H -0.81100607 0.43450034 -0.24430800 2 3 H outcell: Unit cell vectors (Ang): 8.001040 0.000000 0.000000 0.000000 7.998959 0.000000 0.000000 0.000000 6.400524 outcell: Cell vector modules (Ang) : 8.001040 7.998959 6.400524 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6335 refcount: 1> new_DM -- step: 6 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.932 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 7: 20 8 1: 7 6: 25 7: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 1: 15 1: 6 1: 8 3 1: 15 1: 6 9: 20 4 16: 25 7: 25 15: 20 5 1: 15 7: 25 1: 7 6 16: 25 1: 6 1: 12 7 1: 15 7: 25 8: 20 8 16: 25 1: 6 13: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 PhiOnMesh: Number of (b)points on node 0 = 2160 PhiOnMesh: nlist on node 0 = 4784 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.810630 -465.818221 -465.818221 0.005361 -2.201227 0.051859 scf: 2 -465.817839 -465.818150 -465.818150 0.002187 -2.168285 0.081591 scf: 3 -465.818346 -465.818293 -465.818293 0.001291 -2.188365 0.003533 scf: 4 -465.818296 -465.818295 -465.818295 0.000041 -2.188173 0.001996 scf: 5 -465.818296 -465.818296 -465.818296 0.000067 -2.187843 0.000590 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000671950 max |H_out - H_in| (eV) : 0.0005899628 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8183 siesta: Atomic forces (eV/Ang): 1 -0.276818 -0.514655 -0.207806 2 0.773421 0.475726 0.075680 3 -0.534175 -0.023421 -0.110664 ---------------------------------------- Tot -0.037572 -0.062350 -0.242790 ---------------------------------------- Max 0.773421 Res 0.410019 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.773421 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.72 -2.36 -0.90 -0.39 -0.61 -1.32 (Free)E + p*V (eV/cell) -465.2237 Target enthalpy (eV/cell) -465.8183 siesta: Stress tensor (static) (eV/Ang**3): -0.002319 -0.000782 -0.000352 -0.000783 -0.000984 -0.000000 -0.000354 -0.000000 -0.000425 siesta: Pressure (static): 1.99082891 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002323 -0.000825 -0.000377 -0.000826 -0.001472 -0.000243 -0.000378 -0.000243 -0.000559 siesta: Pressure (total): 2.32569336 kBar Anneal: Kinetic Energy= 9.6000495290251790E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000018009122646 siesta: Temp_ion = 504.256 K ==================================== Begin MD step = 7 ==================================== outcoor: Atomic coordinates (Ang): 0.01035475 0.00184574 0.01158489 1 1 O 0.63992099 0.72138594 0.01665499 2 2 H -0.81209609 0.42603879 -0.24880951 2 3 H outcell: Unit cell vectors (Ang): 8.001099 0.000000 0.000000 0.000000 7.998997 0.000000 0.000000 0.000000 6.400536 outcell: Cell vector modules (Ang) : 8.001099 7.998997 6.400536 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6392 refcount: 1> new_DM -- step: 7 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.930 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 7: 20 8 1: 7 6: 25 7: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 1: 15 1: 6 1: 8 3 1: 15 1: 6 9: 20 4 16: 25 7: 25 15: 20 5 1: 15 7: 25 1: 7 6 16: 25 1: 6 1: 12 7 1: 15 7: 25 8: 20 8 16: 25 1: 6 13: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 PhiOnMesh: Number of (b)points on node 0 = 2160 PhiOnMesh: nlist on node 0 = 4782 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.815401 -465.819735 -465.819735 0.005223 -2.168160 0.047087 scf: 2 -465.819433 -465.819683 -465.819683 0.001994 -2.138103 0.073197 scf: 3 -465.819843 -465.819800 -465.819800 0.001168 -2.156296 0.003385 scf: 4 -465.819802 -465.819801 -465.819801 0.000040 -2.156144 0.002015 scf: 5 -465.819802 -465.819802 -465.819802 0.000066 -2.155875 0.000583 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000659088 max |H_out - H_in| (eV) : 0.0005832029 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8198 siesta: Atomic forces (eV/Ang): 1 -0.176792 -0.584559 -0.173621 2 0.723169 0.474746 0.067242 3 -0.583770 0.039296 -0.136478 ---------------------------------------- Tot -0.037393 -0.070517 -0.242856 ---------------------------------------- Max 0.723169 Res 0.410548 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.723169 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.77 -2.46 -0.92 -0.33 -0.68 -1.13 (Free)E + p*V (eV/cell) -465.2099 Target enthalpy (eV/cell) -465.8198 siesta: Stress tensor (static) (eV/Ang**3): -0.002345 -0.000654 -0.000391 -0.000654 -0.001049 0.000039 -0.000393 0.000039 -0.000440 siesta: Pressure (static): 2.04807192 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002353 -0.000707 -0.000423 -0.000708 -0.001536 -0.000207 -0.000425 -0.000207 -0.000577 siesta: Pressure (total): 2.38552290 kBar Anneal: Kinetic Energy= 9.6719600354542978E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000018597337175 siesta: Temp_ion = 508.033 K ==================================== Begin MD step = 8 ==================================== outcoor: Atomic coordinates (Ang): 0.01034705 0.00236030 0.01162022 1 1 O 0.64089567 0.72178232 0.01779734 2 2 H -0.81340528 0.41760906 -0.25335378 2 3 H outcell: Unit cell vectors (Ang): 8.001160 0.000000 0.000000 0.000000 7.999036 0.000000 0.000000 0.000000 6.400548 outcell: Cell vector modules (Ang) : 8.001160 7.999036 6.400548 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6451 refcount: 1> new_DM -- step: 8 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.928 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 7: 20 8 1: 7 6: 25 7: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 1: 15 1: 6 1: 8 3 1: 15 1: 6 9: 20 4 16: 25 7: 25 15: 20 5 1: 15 7: 25 1: 7 6 16: 25 1: 6 1: 12 7 1: 15 7: 25 8: 20 8 16: 25 1: 6 13: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 PhiOnMesh: Number of (b)points on node 0 = 2160 PhiOnMesh: nlist on node 0 = 4789 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.820210 -465.821230 -465.821230 0.005307 -2.135620 0.042042 scf: 2 -465.821003 -465.821196 -465.821196 0.001792 -2.108639 0.064436 scf: 3 -465.821322 -465.821288 -465.821288 0.001039 -2.124830 0.003178 scf: 4 -465.821290 -465.821289 -465.821289 0.000039 -2.124723 0.002009 scf: 5 -465.821290 -465.821290 -465.821290 0.000064 -2.124522 0.000629 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000640648 max |H_out - H_in| (eV) : 0.0006285189 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8213 siesta: Atomic forces (eV/Ang): 1 -0.077258 -0.635354 -0.141593 2 0.659838 0.461134 0.057723 3 -0.620247 0.096071 -0.159311 ---------------------------------------- Tot -0.037667 -0.078149 -0.243182 ---------------------------------------- Max 0.659838 Res 0.408299 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.659838 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.75 -2.51 -0.95 -0.28 -0.74 -0.94 (Free)E + p*V (eV/cell) -465.2067 Target enthalpy (eV/cell) -465.8213 siesta: Stress tensor (static) (eV/Ang**3): -0.002326 -0.000519 -0.000422 -0.000519 -0.001084 0.000075 -0.000424 0.000075 -0.000455 siesta: Pressure (static): 2.06384618 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002340 -0.000585 -0.000463 -0.000585 -0.001568 -0.000173 -0.000465 -0.000173 -0.000594 siesta: Pressure (total): 2.40382013 kBar Anneal: Kinetic Energy= 9.7429751886655355E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000019149875921 siesta: Temp_ion = 511.763 K ==================================== Begin MD step = 9 ==================================== outcoor: Atomic coordinates (Ang): 0.01033751 0.00285864 0.01165209 1 1 O 0.64211846 0.72235276 0.01895929 2 2 H -0.81494693 0.40923257 -0.25794936 2 3 H outcell: Unit cell vectors (Ang): 8.001220 0.000000 0.000000 0.000000 7.999076 0.000000 0.000000 0.000000 6.400560 outcell: Cell vector modules (Ang) : 8.001220 7.999076 6.400560 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6510 refcount: 1> new_DM -- step: 9 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.927 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 7: 20 8 1: 7 6: 25 7: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 1: 15 1: 6 1: 8 3 1: 15 1: 6 9: 20 4 16: 25 7: 25 15: 20 5 1: 15 7: 25 1: 7 6 16: 25 1: 6 1: 12 7 1: 15 7: 25 8: 20 8 16: 25 1: 6 13: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 PhiOnMesh: Number of (b)points on node 0 = 2160 PhiOnMesh: nlist on node 0 = 4776 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.824989 -465.822712 -465.822712 0.005389 -2.103835 0.036819 scf: 2 -465.822550 -465.822693 -465.822693 0.001583 -2.080061 0.055454 scf: 3 -465.822790 -465.822763 -465.822763 0.000907 -2.094169 0.003132 scf: 4 -465.822765 -465.822764 -465.822764 0.000038 -2.094113 0.001972 scf: 5 -465.822766 -465.822765 -465.822765 0.000062 -2.093985 0.000666 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000615136 max |H_out - H_in| (eV) : 0.0006656556 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8228 siesta: Atomic forces (eV/Ang): 1 0.019312 -0.667339 -0.112278 2 0.584823 0.435952 0.047149 3 -0.641579 0.146222 -0.178243 ---------------------------------------- Tot -0.037445 -0.085166 -0.243372 ---------------------------------------- Max 0.667339 Res 0.402408 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.667339 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.65 -2.51 -0.98 -0.23 -0.79 -0.74 (Free)E + p*V (eV/cell) -465.2145 Target enthalpy (eV/cell) -465.8228 siesta: Stress tensor (static) (eV/Ang**3): -0.002259 -0.000379 -0.000444 -0.000380 -0.001087 0.000108 -0.000446 0.000108 -0.000467 siesta: Pressure (static): 2.03649392 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002279 -0.000458 -0.000494 -0.000459 -0.001566 -0.000142 -0.000495 -0.000142 -0.000609 siesta: Pressure (total): 2.37895921 kBar Anneal: Kinetic Energy= 9.8122086837713271E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000019662018877 siesta: Temp_ion = 515.400 K ==================================== Begin MD step = 10 ==================================== outcoor: Atomic coordinates (Ang): 0.01032846 0.00334002 0.01168122 1 1 O 0.64356035 0.72308728 0.02013679 2 2 H -0.81672852 0.40092818 -0.26260333 2 3 H outcell: Unit cell vectors (Ang): 8.001279 0.000000 0.000000 0.000000 7.999116 0.000000 0.000000 0.000000 6.400573 outcell: Cell vector modules (Ang) : 8.001279 7.999116 6.400573 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6569 refcount: 1> new_DM -- step: 10 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.925 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 7: 20 8 1: 7 6: 25 7: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 1: 14 1: 6 1: 8 3 1: 14 1: 6 9: 20 4 16: 25 7: 25 15: 20 5 1: 15 7: 25 1: 7 6 15: 25 1: 6 1: 12 7 1: 15 7: 25 8: 20 8 15: 25 1: 6 13: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 PhiOnMesh: Number of (b)points on node 0 = 2160 PhiOnMesh: nlist on node 0 = 4782 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.829620 -465.824135 -465.824135 0.005467 -2.073027 0.031540 scf: 2 -465.824029 -465.824130 -465.824130 0.001373 -2.052514 0.046453 scf: 3 -465.824201 -465.824181 -465.824181 0.000773 -2.064507 0.003024 scf: 4 -465.824183 -465.824182 -465.824182 0.000038 -2.064509 0.001899 scf: 5 -465.824183 -465.824183 -465.824183 0.000058 -2.064458 0.000690 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000581044 max |H_out - H_in| (eV) : 0.0006902925 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8242 siesta: Atomic forces (eV/Ang): 1 0.109803 -0.681811 -0.086427 2 0.499256 0.400446 0.035448 3 -0.646738 0.189411 -0.192662 ---------------------------------------- Tot -0.037680 -0.091954 -0.243641 ---------------------------------------- Max 0.681811 Res 0.392503 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.681811 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.48 -2.46 -1.00 -0.18 -0.83 -0.53 (Free)E + p*V (eV/cell) -465.2329 Target enthalpy (eV/cell) -465.8242 siesta: Stress tensor (static) (eV/Ang**3): -0.002143 -0.000238 -0.000455 -0.000238 -0.001065 0.000139 -0.000457 0.000139 -0.000477 siesta: Pressure (static): 1.96771280 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002171 -0.000331 -0.000514 -0.000332 -0.001537 -0.000114 -0.000516 -0.000114 -0.000622 siesta: Pressure (total): 2.31260671 kBar Anneal: Kinetic Energy= 9.8769488234395440E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000020092850732 siesta: Temp_ion = 518.800 K ==================================== Begin MD step = 11 ==================================== outcoor: Atomic coordinates (Ang): 0.01032205 0.00380413 0.01170822 1 1 O 0.64518839 0.72397203 0.02132538 2 2 H -0.81875141 0.39271207 -0.26732103 2 3 H outcell: Unit cell vectors (Ang): 8.001334 0.000000 0.000000 0.000000 7.999156 0.000000 0.000000 0.000000 6.400586 outcell: Cell vector modules (Ang) : 8.001334 7.999156 6.400586 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6626 refcount: 1> new_DM -- step: 11 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.924 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 7: 20 8 1: 7 6: 25 7: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 1: 14 1: 6 1: 8 3 1: 14 1: 6 9: 20 4 16: 25 7: 25 15: 20 5 1: 15 7: 25 1: 7 6 15: 25 1: 6 1: 12 7 1: 15 7: 25 8: 20 8 15: 25 1: 6 13: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 PhiOnMesh: Number of (b)points on node 0 = 2160 PhiOnMesh: nlist on node 0 = 4778 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.833975 -465.825443 -465.825443 0.005541 -2.043417 0.026308 scf: 2 -465.825381 -465.825448 -465.825448 0.001165 -2.026153 0.037596 scf: 3 -465.825499 -465.825484 -465.825484 0.000641 -2.036041 0.002837 scf: 4 -465.825486 -465.825485 -465.825485 0.000037 -2.036105 0.001784 scf: 5 -465.825486 -465.825485 -465.825485 0.000054 -2.036136 0.000696 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000537062 max |H_out - H_in| (eV) : 0.0006960461 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8255 siesta: Atomic forces (eV/Ang): 1 0.191762 -0.679721 -0.064777 2 0.405045 0.356254 0.022702 3 -0.635119 0.225316 -0.202009 ---------------------------------------- Tot -0.038312 -0.098151 -0.244084 ---------------------------------------- Max 0.679721 Res 0.378511 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.679721 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.23 -2.37 -1.01 -0.14 -0.84 -0.33 (Free)E + p*V (eV/cell) -465.2612 Target enthalpy (eV/cell) -465.8255 siesta: Stress tensor (static) (eV/Ang**3): -0.001980 -0.000098 -0.000454 -0.000099 -0.001018 0.000165 -0.000456 0.000165 -0.000484 siesta: Pressure (static): 1.85968752 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002018 -0.000206 -0.000523 -0.000207 -0.001481 -0.000090 -0.000524 -0.000090 -0.000633 siesta: Pressure (total): 2.20685215 kBar Anneal: Kinetic Energy= 9.9328936223373604E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000020451781642 siesta: Temp_ion = 521.739 K ==================================== Begin MD step = 12 ==================================== outcoor: Atomic coordinates (Ang): 0.01032023 0.00425105 0.01173361 1 1 O 0.64696639 0.72498992 0.02252019 2 2 H -0.82101060 0.38459765 -0.27210589 2 3 H outcell: Unit cell vectors (Ang): 8.001386 0.000000 0.000000 0.000000 7.999193 0.000000 0.000000 0.000000 6.400599 outcell: Cell vector modules (Ang) : 8.001386 7.999193 6.400599 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6680 refcount: 1> new_DM -- step: 12 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.922 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 7: 20 8 1: 7 6: 25 7: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 1: 14 1: 6 1: 8 3 1: 14 1: 6 9: 20 4 16: 25 7: 25 15: 20 5 1: 15 7: 25 1: 7 6 15: 25 1: 6 1: 12 7 1: 15 7: 25 8: 20 8 15: 25 1: 6 13: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 PhiOnMesh: Number of (b)points on node 0 = 2160 PhiOnMesh: nlist on node 0 = 4774 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.837913 -465.826558 -465.826558 0.005607 -2.015226 0.021225 scf: 2 -465.826530 -465.826570 -465.826570 0.000964 -2.001128 0.029038 scf: 3 -465.826606 -465.826595 -465.826595 0.000513 -2.008969 0.002551 scf: 4 -465.826597 -465.826596 -465.826596 0.000034 -2.009097 0.001616 scf: 5 -465.826597 -465.826596 -465.826596 0.000052 -2.009208 0.000672 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000522378 max |H_out - H_in| (eV) : 0.0006715550 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8266 siesta: Atomic forces (eV/Ang): 1 0.263146 -0.663592 -0.047832 2 0.303942 0.305109 0.009028 3 -0.606135 0.254011 -0.205859 ---------------------------------------- Tot -0.039048 -0.104472 -0.244664 ---------------------------------------- Max 0.663592 Res 0.360823 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.663592 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.91 -2.25 -1.03 -0.11 -0.83 -0.14 (Free)E + p*V (eV/cell) -465.2990 Target enthalpy (eV/cell) -465.8266 siesta: Stress tensor (static) (eV/Ang**3): -0.001771 0.000037 -0.000441 0.000037 -0.000953 0.000188 -0.000442 0.000188 -0.000487 siesta: Pressure (static): 1.71437972 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001818 -0.000084 -0.000519 -0.000085 -0.001405 -0.000069 -0.000520 -0.000069 -0.000640 siesta: Pressure (total): 2.06350602 kBar Anneal: Kinetic Energy= 9.9744473583089927E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000020676820820 siesta: Temp_ion = 523.921 K ==================================== Begin MD step = 13 ==================================== outcoor: Atomic coordinates (Ang): 0.01032471 0.00468121 0.01175781 1 1 O 0.64885563 0.72612124 0.02371604 2 2 H -0.82349450 0.37659556 -0.27695921 2 3 H outcell: Unit cell vectors (Ang): 8.001433 0.000000 0.000000 0.000000 7.999229 0.000000 0.000000 0.000000 6.400612 outcell: Cell vector modules (Ang) : 8.001433 7.999229 6.400612 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6731 refcount: 1> new_DM -- step: 13 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.921 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 1: 14 1: 6 1: 8 3 1: 14 1: 6 9: 20 4 16: 25 7: 25 15: 20 5 1: 15 7: 25 1: 7 6 15: 25 1: 6 1: 12 7 1: 15 7: 25 8: 20 8 15: 25 1: 6 13: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5051 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.841275 -465.827383 -465.827383 0.005665 -1.988656 0.016393 scf: 2 -465.827372 -465.827394 -465.827394 0.000775 -1.977579 0.020944 scf: 3 -465.827419 -465.827411 -465.827411 0.000392 -1.983485 0.002178 scf: 4 -465.827412 -465.827412 -465.827412 0.000030 -1.983669 0.001461 scf: 5 -465.827412 -465.827412 -465.827412 0.000055 -1.983857 0.000594 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000550732 max |H_out - H_in| (eV) : 0.0005941389 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8274 siesta: Atomic forces (eV/Ang): 1 0.322474 -0.634314 -0.035994 2 0.198028 0.248840 -0.005542 3 -0.560048 0.275743 -0.203928 ---------------------------------------- Tot -0.039546 -0.109732 -0.245464 ---------------------------------------- Max 0.634314 Res 0.339948 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.634314 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.52 -2.10 -1.03 -0.08 -0.80 0.05 (Free)E + p*V (eV/cell) -465.3456 Target enthalpy (eV/cell) -465.8274 siesta: Stress tensor (static) (eV/Ang**3): -0.001519 0.000168 -0.000414 0.000168 -0.000868 0.000206 -0.000415 0.000206 -0.000485 siesta: Pressure (static): 1.53359723 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001576 0.000034 -0.000501 0.000033 -0.001310 -0.000052 -0.000502 -0.000052 -0.000642 siesta: Pressure (total): 1.88417960 kBar Anneal: Kinetic Energy= 9.9951127989971553E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000020757891730 siesta: Temp_ion = 525.007 K ==================================== Begin MD step = 14 ==================================== outcoor: Atomic coordinates (Ang): 0.01033688 0.00509533 0.01178111 1 1 O 0.65081568 0.72734440 0.02490741 2 2 H -0.82618507 0.36871381 -0.28188013 2 3 H outcell: Unit cell vectors (Ang): 8.001474 0.000000 0.000000 0.000000 7.999263 0.000000 0.000000 0.000000 6.400625 outcell: Cell vector modules (Ang) : 8.001474 7.999263 6.400625 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6777 refcount: 1> new_DM -- step: 14 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.920 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 1: 14 1: 6 1: 8 3 1: 14 1: 6 9: 20 4 17: 25 7: 25 15: 20 5 1: 16 7: 25 1: 7 6 15: 25 1: 6 1: 12 7 1: 16 7: 25 8: 20 8 15: 25 1: 6 13: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5053 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.843926 -465.827831 -465.827831 0.005710 -1.963895 0.015293 scf: 2 -465.827840 -465.827850 -465.827850 0.000682 -1.955629 0.013465 scf: 3 -465.827868 -465.827862 -465.827862 0.000283 -1.959778 0.001969 scf: 4 -465.827863 -465.827862 -465.827862 0.000031 -1.959992 0.001419 scf: 5 -465.827863 -465.827863 -465.827863 0.000059 -1.960253 0.000412 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000594236 max |H_out - H_in| (eV) : 0.0004124487 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8279 siesta: Atomic forces (eV/Ang): 1 0.368236 -0.594357 -0.029367 2 0.089357 0.189337 -0.020963 3 -0.496924 0.290997 -0.196076 ---------------------------------------- Tot -0.039331 -0.114022 -0.246405 ---------------------------------------- Max 0.594357 Res 0.316939 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.594357 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.07 -1.92 -1.03 -0.06 -0.75 0.23 (Free)E + p*V (eV/cell) -465.4005 Target enthalpy (eV/cell) -465.8279 siesta: Stress tensor (static) (eV/Ang**3): -0.001225 0.000293 -0.000372 0.000292 -0.000768 0.000221 -0.000373 0.000221 -0.000479 siesta: Pressure (static): 1.32005824 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001291 0.000147 -0.000467 0.000146 -0.001198 -0.000037 -0.000468 -0.000037 -0.000641 siesta: Pressure (total): 1.67136278 kBar Anneal: Kinetic Energy= 9.9880053945233006E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000020692531353 siesta: Temp_ion = 524.634 K ==================================== Begin MD step = 15 ==================================== outcoor: Atomic coordinates (Ang): 0.01035783 0.00549440 0.01180365 1 1 O 0.65280509 0.72863662 0.02608845 2 2 H -0.82905787 0.36095793 -0.28686554 2 3 H outcell: Unit cell vectors (Ang): 8.001507 0.000000 0.000000 0.000000 7.999293 0.000000 0.000000 0.000000 6.400638 outcell: Cell vector modules (Ang) : 8.001507 7.999293 6.400638 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6818 refcount: 1> new_DM -- step: 15 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.919 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 1: 13 1: 6 1: 8 3 1: 13 1: 6 9: 20 4 16: 25 7: 25 15: 20 5 1: 15 7: 25 1: 7 6 14: 25 1: 6 1: 12 7 1: 15 7: 25 8: 20 8 14: 25 1: 6 13: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5049 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.845743 -465.827824 -465.827824 0.005739 -1.941111 0.015655 scf: 2 -465.827839 -465.827844 -465.827844 0.000597 -1.935386 0.011451 scf: 3 -465.827858 -465.827853 -465.827853 0.000216 -1.938018 0.002334 scf: 4 -465.827853 -465.827853 -465.827853 0.000032 -1.938215 0.001566 scf: 5 -465.827853 -465.827853 -465.827853 0.000067 -1.938540 0.000237 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000669605 max |H_out - H_in| (eV) : 0.0002374115 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8279 siesta: Atomic forces (eV/Ang): 1 0.398936 -0.547430 -0.027756 2 -0.020145 0.128341 -0.037007 3 -0.418858 0.300242 -0.182703 ---------------------------------------- Tot -0.040067 -0.118847 -0.247465 ---------------------------------------- Max 0.547430 Res 0.293790 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.547430 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.56 -1.73 -1.02 -0.04 -0.68 0.40 (Free)E + p*V (eV/cell) -465.4608 Target enthalpy (eV/cell) -465.8279 siesta: Stress tensor (static) (eV/Ang**3): -0.000898 0.000406 -0.000319 0.000406 -0.000663 0.000232 -0.000319 0.000232 -0.000469 siesta: Pressure (static): 1.08435766 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000972 0.000251 -0.000421 0.000251 -0.001081 -0.000026 -0.000422 -0.000026 -0.000635 siesta: Pressure (total): 1.43540864 kBar Anneal: Kinetic Energy= 9.9465918506096394E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000020494770823 siesta: Temp_ion = 522.458 K ==================================== Begin MD step = 16 ==================================== outcoor: Atomic coordinates (Ang): 0.01038827 0.00587959 0.01182548 1 1 O 0.65478224 0.72997463 0.02725310 2 2 H -0.83208284 0.35333116 -0.29191023 2 3 H outcell: Unit cell vectors (Ang): 8.001532 0.000000 0.000000 0.000000 7.999321 0.000000 0.000000 0.000000 6.400652 outcell: Cell vector modules (Ang) : 8.001532 7.999321 6.400652 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6854 refcount: 1> new_DM -- step: 16 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 12: 25 1: 6 1: 12 3 12: 25 1: 6 13: 20 4 16: 25 7: 25 15: 20 5 1: 15 7: 25 1: 7 6 1: 11 1: 6 9: 20 7 1: 15 7: 25 8: 20 8 1: 11 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5047 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.846596 -465.827262 -465.827262 0.005752 -1.920444 0.015812 scf: 2 -465.827279 -465.827281 -465.827281 0.000523 -1.916882 0.009855 scf: 3 -465.827293 -465.827289 -465.827289 0.000202 -1.918306 0.002430 scf: 4 -465.827289 -465.827289 -465.827289 0.000032 -1.918435 0.001618 scf: 5 -465.827289 -465.827289 -465.827289 0.000071 -1.918757 0.000228 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000707812 max |H_out - H_in| (eV) : 0.0002283476 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8273 siesta: Atomic forces (eV/Ang): 1 0.415805 -0.495442 -0.031103 2 -0.128687 0.067403 -0.053521 3 -0.326472 0.304517 -0.163785 ---------------------------------------- Tot -0.039353 -0.123521 -0.248409 ---------------------------------------- Max 0.495442 Res 0.272729 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.495442 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.00 -1.53 -1.00 -0.03 -0.58 0.56 (Free)E + p*V (eV/cell) -465.5261 Target enthalpy (eV/cell) -465.8273 siesta: Stress tensor (static) (eV/Ang**3): -0.000544 0.000512 -0.000252 0.000512 -0.000553 0.000240 -0.000252 0.000240 -0.000454 siesta: Pressure (static): 0.82830591 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000624 0.000350 -0.000361 0.000349 -0.000957 -0.000017 -0.000361 -0.000017 -0.000624 siesta: Pressure (total): 1.17789804 kBar Anneal: Kinetic Energy= 9.8651578415265805E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000020128443454 siesta: Temp_ion = 518.181 K ==================================== Begin MD step = 17 ==================================== outcoor: Atomic coordinates (Ang): 0.01042859 0.00625214 0.01184653 1 1 O 0.65670594 0.73133524 0.02839515 2 2 H -0.83522458 0.34583487 -0.29700691 2 3 H outcell: Unit cell vectors (Ang): 8.001549 0.000000 0.000000 0.000000 7.999345 0.000000 0.000000 0.000000 6.400664 outcell: Cell vector modules (Ang) : 8.001549 7.999345 6.400664 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6883 refcount: 1> new_DM -- step: 17 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 6 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 7: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 12: 25 1: 6 1: 12 3 12: 25 1: 6 13: 20 4 16: 25 7: 25 15: 20 5 1: 15 7: 25 1: 7 6 1: 11 1: 6 9: 20 7 1: 15 7: 25 8: 20 8 1: 11 1: 6 1: 8 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5042 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.846395 -465.826081 -465.826081 0.005750 -1.902027 0.015799 scf: 2 -465.826097 -465.826099 -465.826099 0.000500 -1.900111 0.009965 scf: 3 -465.826111 -465.826106 -465.826106 0.000196 -1.900666 0.002331 scf: 4 -465.826107 -465.826107 -465.826107 0.000032 -1.900716 0.001608 scf: 5 -465.826107 -465.826107 -465.826107 0.000064 -1.900953 0.000303 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000635931 max |H_out - H_in| (eV) : 0.0003027014 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8261 siesta: Atomic forces (eV/Ang): 1 0.418770 -0.440711 -0.039006 2 -0.234497 0.008099 -0.070269 3 -0.222232 0.304829 -0.139874 ---------------------------------------- Tot -0.037958 -0.127783 -0.249149 ---------------------------------------- Max 0.440711 Res 0.256684 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.440711 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.41 -1.33 -0.97 -0.01 -0.46 0.71 (Free)E + p*V (eV/cell) -465.5948 Target enthalpy (eV/cell) -465.8261 siesta: Stress tensor (static) (eV/Ang**3): -0.000168 0.000608 -0.000174 0.000608 -0.000441 0.000246 -0.000174 0.000246 -0.000435 siesta: Pressure (static): 0.55776044 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000253 0.000441 -0.000288 0.000441 -0.000833 -0.000009 -0.000289 -0.000009 -0.000608 siesta: Pressure (total): 0.90448767 kBar Anneal: Kinetic Energy= 9.7392393999211138E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000019611468669 siesta: Temp_ion = 511.567 K ==================================== Begin MD step = 18 ==================================== outcoor: Atomic coordinates (Ang): 0.01047883 0.00661341 0.01186660 1 1 O 0.65853614 0.73269591 0.02950828 2 2 H -0.83844326 0.33846894 -0.30214640 2 3 H outcell: Unit cell vectors (Ang): 8.001555 0.000000 0.000000 0.000000 7.999366 0.000000 0.000000 0.000000 6.400677 outcell: Cell vector modules (Ang) : 8.001555 7.999366 6.400677 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6905 refcount: 1> new_DM -- step: 18 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 8: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 15 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 15 7: 25 8: 20 8 16: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5020 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.845101 -465.824255 -465.824255 0.005743 -1.885826 0.015737 scf: 2 -465.824274 -465.824278 -465.824278 0.000483 -1.885241 0.010016 scf: 3 -465.824290 -465.824285 -465.824285 0.000194 -1.885103 0.002150 scf: 4 -465.824286 -465.824285 -465.824285 0.000032 -1.885084 0.001560 scf: 5 -465.824286 -465.824286 -465.824286 0.000055 -1.885232 0.000443 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000545392 max |H_out - H_in| (eV) : 0.0004425067 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8243 siesta: Atomic forces (eV/Ang): 1 0.408367 -0.385684 -0.051139 2 -0.335608 -0.047934 -0.087080 3 -0.108294 0.302334 -0.111065 ---------------------------------------- Tot -0.035535 -0.131284 -0.249285 ---------------------------------------- Max 0.408367 Res 0.248577 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.408367 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.21 -1.14 -0.94 -0.01 -0.33 0.84 (Free)E + p*V (eV/cell) -465.6653 Target enthalpy (eV/cell) -465.8243 siesta: Stress tensor (static) (eV/Ang**3): 0.000221 0.000693 -0.000087 0.000693 -0.000332 0.000250 -0.000088 0.000250 -0.000413 siesta: Pressure (static): 0.27963676 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000134 0.000525 -0.000204 0.000524 -0.000711 -0.000004 -0.000205 -0.000004 -0.000588 siesta: Pressure (total): 0.62193624 kBar Anneal: Kinetic Energy= 9.5662239002607917E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000018948992226 siesta: Temp_ion = 502.479 K ==================================== Begin MD step = 19 ==================================== outcoor: Atomic coordinates (Ang): 0.01053873 0.00696473 0.01188540 1 1 O 0.66023467 0.73403542 0.03058618 2 2 H -0.84169550 0.33123216 -0.30731771 2 3 H outcell: Unit cell vectors (Ang): 8.001552 0.000000 0.000000 0.000000 7.999384 0.000000 0.000000 0.000000 6.400689 outcell: Cell vector modules (Ang) : 8.001552 7.999384 6.400689 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6920 refcount: 1> new_DM -- step: 19 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 8: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 15 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 15 7: 25 8: 20 8 16: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5024 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.842704 -465.821777 -465.821777 0.005725 -1.871773 0.015550 scf: 2 -465.821786 -465.821791 -465.821791 0.000499 -1.872311 0.009967 scf: 3 -465.821804 -465.821800 -465.821800 0.000192 -1.871584 0.001951 scf: 4 -465.821800 -465.821800 -465.821800 0.000033 -1.871513 0.001489 scf: 5 -465.821800 -465.821800 -465.821800 0.000050 -1.871603 0.000602 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000497337 max |H_out - H_in| (eV) : 0.0006023640 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8218 siesta: Atomic forces (eV/Ang): 1 0.385245 -0.333175 -0.066620 2 -0.430884 -0.099526 -0.103978 3 0.012431 0.298075 -0.077846 ---------------------------------------- Tot -0.033208 -0.134626 -0.248444 ---------------------------------------- Max 0.430884 Res 0.250621 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.430884 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.85 -0.95 -0.90 0.00 -0.18 0.96 (Free)E + p*V (eV/cell) -465.7358 Target enthalpy (eV/cell) -465.8218 siesta: Stress tensor (static) (eV/Ang**3): 0.000617 0.000766 0.000009 0.000766 -0.000230 0.000252 0.000008 0.000252 -0.000386 siesta: Pressure (static): -0.00005717 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000530 0.000598 -0.000110 0.000598 -0.000595 0.000001 -0.000111 0.000001 -0.000564 siesta: Pressure (total): 0.33615990 kBar Anneal: Kinetic Energy= 9.3455997084529001E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000018140341902 siesta: Temp_ion = 490.890 K ==================================== Begin MD step = 20 ==================================== outcoor: Atomic coordinates (Ang): 0.01060771 0.00730737 0.01190257 1 1 O 0.66176566 0.73533427 0.03162252 2 2 H -0.84493545 0.32412267 -0.31250816 2 3 H outcell: Unit cell vectors (Ang): 8.001538 0.000000 0.000000 0.000000 7.999399 0.000000 0.000000 0.000000 6.400701 outcell: Cell vector modules (Ang) : 8.001538 7.999399 6.400701 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6928 refcount: 1> new_DM -- step: 20 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5017 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.839223 -465.818656 -465.818656 0.005692 -1.859838 0.015191 scf: 2 -465.818662 -465.818669 -465.818669 0.000550 -1.861175 0.011479 scf: 3 -465.818681 -465.818677 -465.818677 0.000211 -1.860028 0.001795 scf: 4 -465.818678 -465.818677 -465.818677 0.000033 -1.859930 0.001417 scf: 5 -465.818678 -465.818678 -465.818678 0.000048 -1.859989 0.000649 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000481028 max |H_out - H_in| (eV) : 0.0006486393 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8187 siesta: Atomic forces (eV/Ang): 1 0.351215 -0.284526 -0.085032 2 -0.519130 -0.145664 -0.120762 3 0.136871 0.292894 -0.041076 ---------------------------------------- Tot -0.031044 -0.137296 -0.246869 ---------------------------------------- Max 0.519130 Res 0.263110 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.519130 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.49 -0.78 -0.86 0.01 -0.01 1.06 (Free)E + p*V (eV/cell) -465.8057 Target enthalpy (eV/cell) -465.8187 siesta: Stress tensor (static) (eV/Ang**3): 0.001012 0.000830 0.000111 0.000829 -0.000136 0.000253 0.000110 0.000253 -0.000357 siesta: Pressure (static): -0.27757898 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000928 0.000665 -0.000008 0.000665 -0.000488 0.000006 -0.000009 0.000006 -0.000535 siesta: Pressure (total): 0.05088305 kBar Anneal: Kinetic Energy= 9.0793717296471059E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000017202560065 siesta: Temp_ion = 476.906 K siesta: Program's energy decomposition (eV): siesta: Ebs = -102.982482 siesta: Eions = 815.854478 siesta: Ena = 175.064459 siesta: Ekin = 352.571573 siesta: Enl = -62.714034 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -2.812798 siesta: DUscf = 0.767717 siesta: DUext = 0.000000 siesta: Exc = -112.841116 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.123285 siesta: Eharris = -465.695393 siesta: Etot = -465.695392 siesta: FreeEng = -465.695392 siesta: Final energy (eV): siesta: Band Struct. = -102.982482 siesta: Kinetic = 352.571573 siesta: Hartree = 414.841383 siesta: Edftu = 0.000000 siesta: Eso = 0.000000 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -112.841116 siesta: Ion-electron = -1137.389692 siesta: Ion-ion = 16.999175 siesta: Ekinion = 0.123285 siesta: Total = -465.695392 siesta: Fermi = -1.859989 siesta: Atomic forces (eV/Ang): siesta: 1 0.351215 -0.284526 -0.085032 siesta: 2 -0.519130 -0.145664 -0.120762 siesta: 3 0.136871 0.292894 -0.041076 siesta: ---------------------------------------- siesta: Tot -0.031044 -0.137296 -0.246869 siesta: Stress tensor (static) (eV/Ang**3): siesta: 0.001012 0.000830 0.000111 siesta: 0.000829 -0.000136 0.000253 siesta: 0.000110 0.000253 -0.000357 siesta: Cell volume = 409.692819 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: -0.00000189 0.00000198 Ry/Bohr**3 siesta: -0.00017325 0.00018215 eV/Ang**3 siesta: -0.27757898 0.29184162 kBar (Free)E+ p_basis*V_orbitals = -465.233510 (Free)Eharris+ p_basis*V_orbitals = -465.233510 siesta: Electric dipole (a.u.) = -0.096047 0.491963 -0.144693 siesta: Electric dipole (Debye) = -0.244127 1.250445 -0.367774 cite: Please see "h2o.bib" for an exhaustive BiBTeX file. cite: Please clearly indicate Siesta version in published work: v4.1-b4-351 cite: This calculation has made use of the following articles cite: which are encouraged to be cited in a published work. Primary SIESTA paper DOI: www.doi.org/10.1088/0953-8984/14/11/302 >> End of run: 22-JAN-2021 21:45:25 Job completed Siesta Version : v4.1-b4-351 Architecture : x86_64-linux-n-62-26-19 Compiler version: GNU Fortran (GCC) 9.3.0 Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis PARALLEL version NetCDF support NetCDF-4 support NetCDF-4 MPI-IO support METIS ordering support Lua support * Running on 8 nodes in parallel >> Start of run: 22-JAN-2021 21:45:26 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input reinit: Dumped input in INPUT_TMP.58365 ************************** Dump of input data file **************************** SystemName Water molecule -- md anneal SystemLabel h2o NumberOfAtoms 3 NumberOfSpecies 2 MeshCutoff 100 Ry %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 1 H %endblock ChemicalSpeciesLabel LatticeConstant 8.0 Ang %block LatticeVectors 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.8 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.000 0.000 0.000 1 0.757 0.586 0.000 2 -0.757 0.586 0.000 2 %endblock AtomicCoordinatesAndAtomicSpecies Solution.Method diagon MeshCutoff 100 Ry WriteCoorStep .true. WriteForces .true. WriteMDHistory .true. MD.UseSaveXV T MD.TypeOfRun Anneal MD.InitialTemperature 600 K MD.TargetTemperature 0 K MD.Initial.Time.Step 1 MD.Final.Time.Step 20 MD.Length.Time.Step 0.2 fs ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: Water molecule -- md anneal reinit: ----------------------------------------------------------------------- reinit: System Label: h2o reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Atomic number: 8 Label: O Species number: 2 Atomic number: 1 Label: H Ground state valence configuration: 2s02 2p04 Reading pseudopotential information in formatted form from O.psf Valence configuration for pseudopotential generation: 2s( 2.00) rc: 1.14 2p( 4.00) rc: 1.14 3d( 0.00) rc: 1.14 4f( 0.00) rc: 1.14 Ground state valence configuration: 1s01 Reading pseudopotential information in formatted form from H.psf Valence configuration for pseudopotential generation: 1s( 1.00) rc: 1.25 2p( 0.00) rc: 1.25 3d( 0.00) rc: 1.25 4f( 0.00) rc: 1.25 For O, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. For H, standard SIESTA heuristics set lmxkb to 2 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. =============================================================================== O Z= 8 Mass= 16.000 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=2 i=1 nzeta=2 polorb=0 (2s) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 0.0000 0.0000 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=2 i=1 nzeta=2 polorb=1 (2p) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 0.0000 0.0000 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for O (Z = 8) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Valence charge for ps generation: 6.00000 xc_check: Exchange-correlation functional: xc_check: Ceperley-Alder V l=0 = -2*Zval/r beyond r= 1.1278 V l=1 = -2*Zval/r beyond r= 1.1278 V l=2 = -2*Zval/r beyond r= 1.1278 V l=3 = -2*Zval/r beyond r= 1.1138 All V_l potentials equal beyond r= 1.1278 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.1278 VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 atom: Maximum radius for r*vlocal+2*Zval: 1.18566 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910 l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047 l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484 l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 2s SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 3.305093 energy = -1.723766 kinetic = 1.614911 potential(screened) = -3.338677 potential(ionic) = -11.304675 izeta = 2 rmatch = 2.510382 splitnorm = 0.150000 energy = -1.471299 kinetic = 2.446434 potential(screened) = -3.917732 potential(ionic) = -12.476133 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 2p SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 3.937239 energy = -0.658841 kinetic = 5.005986 potential(screened) = -5.664827 potential(ionic) = -13.452360 izeta = 2 rmatch = 2.541963 splitnorm = 0.150000 energy = -0.367441 kinetic = 7.530509 potential(screened) = -7.897949 potential(ionic) = -16.611953 POLgen: Perturbative polarization orbital with L= 2 POLgen: Polarization orbital for state 2p izeta = 1 rc = 3.937239 energy = 2.398520 kinetic = 4.716729 potential(screened) = -2.318209 potential(ionic) = -8.603170 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 2s( 2.00) 2p( 4.00) Vna: chval, zval: 6.00000 6.00000 Vna: Cut-off radius for the neutral-atom potential: 3.937239 atom: _________________________________________________________________________ =============================================================================== H Z= 1 Mass= 1.0100 Charge= 0.17977+309 Lmxo=0 Lmxkb= 2 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=1 i=1 nzeta=2 polorb=1 (1s) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 0.0000 0.0000 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for H (Z = 1) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Valence charge for ps generation: 1.00000 xc_check: Exchange-correlation functional: xc_check: Ceperley-Alder V l=0 = -2*Zval/r beyond r= 1.2343 V l=1 = -2*Zval/r beyond r= 1.2189 V l=2 = -2*Zval/r beyond r= 1.2189 All V_l potentials equal beyond r= 1.2343 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.2343 VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 atom: Maximum radius for r*vlocal+2*Zval: 1.21892 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422 l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697 l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281 KBgen: Total number of Kleinman-Bylander projectors: 9 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 1s SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 4.828263 energy = -0.449375 kinetic = 0.929372 potential(screened) = -1.378747 potential(ionic) = -1.915047 izeta = 2 rmatch = 3.854947 splitnorm = 0.150000 energy = -0.336153 kinetic = 1.505294 potential(screened) = -1.841447 potential(ionic) = -2.413582 POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 1s izeta = 1 rc = 4.828263 energy = 0.706972 kinetic = 1.396397 potential(screened) = -0.689424 potential(ionic) = -1.169792 atom: Total number of Sankey-type orbitals: 5 atm_pop: Valence configuration (for local Pseudopot. screening): 1s( 1.00) Vna: chval, zval: 1.00000 1.00000 Vna: Cut-off radius for the neutral-atom potential: 4.828263 atom: _________________________________________________________________________ prinput: Basis input ---------------------------------------------------------- PAO.BasisType split %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 1 H # Species index, atomic number, species label %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set O 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 3.305 2.510 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 3.937 2.542 1.000 1.000 H 1 # Species label, number of l-shells n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.828 3.855 1.000 1.000 %endblock PAO.Basis prinput: ---------------------------------------------------------------------- Dumping basis to NetCDF file O.ion.nc Dumping basis to NetCDF file H.ion.nc coor: Atomic-coordinates input format = Cartesian coordinates coor: (in Angstroms) ioxv: Reading coordinates and velocities from file ! Info in XV file prevails over previous structure input siesta: Atomic coordinates (Bohr) and species siesta: 0.02019 0.01444 0.02252 1 1 siesta: 1.25307 1.39193 0.06163 2 2 siesta: -1.60271 0.59930 -0.60037 2 3 siesta: System type = molecule initatomlists: Number of atoms, orbitals, and projectors: 3 23 34 siesta: ******************** Simulation parameters **************************** siesta: siesta: The following are some of the parameters of the simulation. siesta: A complete list of the parameters used, including default values, siesta: can be found in file out.fdf siesta: redata: Spin configuration = none redata: Number of spin components = 1 redata: Time-Reversal Symmetry = T redata: Spin spiral = F redata: Long output = F redata: Number of Atomic Species = 2 redata: Charge density info will appear in .RHO file redata: Write Mulliken Pop. = NO redata: Matel table size (NRTAB) = 1024 redata: Mesh Cutoff = 100.0000 Ry redata: Net charge of the system = 0.0000 |e| redata: Min. number of SCF Iter = 0 redata: Max. number of SCF Iter = 1000 redata: SCF convergence failure will abort job redata: SCF mix quantity = Hamiltonian redata: Mix DM or H after convergence = F redata: Recompute H after scf cycle = F redata: Mix DM in first SCF step = T redata: Write Pulay info on disk = F redata: New DM Occupancy tolerance = 0.000000000001 redata: No kicks to SCF redata: DM Mixing Weight for Kicks = 0.5000 redata: Require Harris convergence for SCF = F redata: Harris energy tolerance for SCF = 0.000100 eV redata: Require DM convergence for SCF = T redata: DM tolerance for SCF = 0.000100 redata: Require EDM convergence for SCF = F redata: EDM tolerance for SCF = 0.001000 eV redata: Require H convergence for SCF = T redata: Hamiltonian tolerance for SCF = 0.001000 eV redata: Require (free) Energy convergence for SCF = F redata: (free) Energy tolerance for SCF = 0.000100 eV redata: Using Saved Data (generic) = F redata: Use continuation files for DM = F redata: Neglect nonoverlap interactions = F redata: Method of Calculation = Diagonalization redata: Electronic Temperature = 299.9869 K redata: Fix the spin of the system = F redata: Dynamics option = Annealing MD run redata: Initial MD time step = 1 redata: Final MD time step = 20 redata: Length of MD time step = 0.2000 fs redata: Initial Temperature of MD run = 600.0000 K redata: Annealing Option = Temperature and Pressure redata: Target Temperature = 0.0000 Kelvin redata: Target Pressure = 0.0000 eV/Ang**3 redata: Annealing Relaxation Time = 100.0000 fs redata: Approx. Bulk Modulus = 0.6241 eV/Ang**3 mix.SCF: Pulay mixing = Pulay mix.SCF: Variant = stable mix.SCF: History steps = 2 mix.SCF: Linear mixing weight = 0.250000 mix.SCF: Mixing weight = 0.250000 mix.SCF: SVD condition = 0.1000E-07 redata: Save all siesta data in one NC = F redata: *********************************************************************** %block SCF.Mixers Pulay %endblock SCF.Mixers %block SCF.Mixer.Pulay # Mixing method method pulay variant stable # Mixing options weight 0.2500 weight.linear 0.2500 history 2 %endblock SCF.Mixer.Pulay Size of DM history Fstack: 1 Total number of electrons: 8.000000 Total ionic charge: 8.000000 * ProcessorY, Blocksize: 2 3 * Orbital distribution balance (max,min): 3 2 Kpoints in: 1 . Kpoints trimmed: 1 siesta: k-grid: Number of k-points = 1 siesta: k-grid: Cutoff (effective) = 3.200 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 1 0 0 0.000 siesta: k-grid: 0 1 0 0.000 siesta: k-grid: 0 0 1 0.000 diag: Algorithm = D&C diag: Parallel over k = F diag: Use parallel 2D distribution = T diag: Parallel block-size = 3 diag: Parallel distribution = 2 x 4 diag: Used triangular part = Lower diag: Absolute tolerance = 0.100E-15 diag: Orthogonalization factor = 0.100E-05 diag: Memory factor = 1.0000 ts: ************************************************************** ts: Save H and S matrices = F ts: Save DM and EDM matrices = F ts: Only save the overlap matrix S = F ts: ************************************************************** ************************ Begin: TS CHECKS AND WARNINGS ************************ ************************ End: TS CHECKS AND WARNINGS ************************** ==================================== Begin MD step = 1 ==================================== outcoor: Atomic coordinates (Ang): 0.01068495 0.00764252 0.01191768 1 1 O 0.66309597 0.73657506 0.03261103 2 2 H -0.84811593 0.31713828 -0.31770379 2 3 H outcell: Unit cell vectors (Ang): 8.001514 0.000000 0.000000 0.000000 7.999411 0.000000 0.000000 0.000000 6.400712 outcell: Cell vector modules (Ang) : 8.001514 7.999411 6.400712 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6929 refcount: 1> new_DM -- step: 1 Initializing Density Matrix... DM filled with atomic data: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.919 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5020 stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -81.121289 siesta: Eions = 815.854478 siesta: Ena = 175.053615 siesta: Ekin = 375.729096 siesta: Enl = -68.723898 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -16.650003 siesta: DUscf = 2.078177 siesta: DUext = 0.000000 siesta: Exc = -116.640242 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -467.174100 siesta: Etot = -465.007734 siesta: FreeEng = -465.007734 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -467.174100 -465.007734 -465.007734 1.457074 -4.115329 7.195358 timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.48 scf: 2 -466.202909 -465.717177 -465.717177 0.056087 -2.924705 2.763998 scf: 3 -465.828581 -465.810188 -465.810188 0.026699 -2.142102 0.342303 scf: 4 -465.816006 -465.813284 -465.813284 0.009954 -2.070153 0.262794 scf: 5 -465.815595 -465.814852 -465.814852 0.019644 -1.877341 0.063512 scf: 6 -465.814962 -465.814913 -465.814913 0.001043 -1.840804 0.036515 scf: 7 -465.815003 -465.814961 -465.814961 0.000787 -1.839498 0.023261 scf: 8 -465.814999 -465.814982 -465.814982 0.000657 -1.841259 0.014281 scf: 9 -465.814991 -465.814987 -465.814987 0.000502 -1.845086 0.007373 scf: 10 -465.814987 -465.814987 -465.814987 0.000228 -1.848422 0.002552 scf: 11 -465.814987 -465.814987 -465.814987 0.000037 -1.849931 0.002149 scf: 12 -465.814987 -465.814987 -465.814987 0.000014 -1.850691 0.001267 scf: 13 -465.814987 -465.814987 -465.814987 0.000014 -1.850848 0.000629 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000142296 max |H_out - H_in| (eV) : 0.0006289687 SCF cycle converged after 13 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8150 siesta: E_KS - E_eggbox = -465.8150 siesta: Atomic forces (eV/Ang): 1 0.307831 -0.242715 -0.105483 2 -0.599018 -0.185168 -0.137633 3 0.261477 0.287467 -0.001946 ---------------------------------------- Tot -0.029710 -0.140416 -0.245062 ---------------------------------------- Max 0.599018 Res 0.284383 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.599018 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.11 -0.63 -0.81 0.02 0.16 1.16 (Free)E + p*V (eV/cell) -465.8724 Target enthalpy (eV/cell) -465.8150 siesta: Stress tensor (static) (eV/Ang**3): 0.001397 0.000882 0.000216 0.000882 -0.000054 0.000253 0.000216 0.000253 -0.000325 siesta: Pressure (static): -0.54350986 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.001317 0.000723 0.000100 0.000723 -0.000394 0.000011 0.000100 0.000011 -0.000503 siesta: Pressure (total): -0.22440505 kBar Anneal: Kinetic Energy= 8.7723231755790863E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000016147308328 siesta: Temp_ion = 460.778 K ==================================== Begin MD step = 2 ==================================== outcoor: Atomic coordinates (Ang): 0.01076937 0.00797119 0.01193023 1 1 O 0.66419576 0.73774298 0.03354539 2 2 H -0.85118986 0.31027670 -0.32288975 2 3 H outcell: Unit cell vectors (Ang): 8.001480 0.000000 0.000000 0.000000 7.999421 0.000000 0.000000 0.000000 6.400722 outcell: Cell vector modules (Ang) : 8.001480 7.999421 6.400722 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6924 refcount: 1> new_DM -- step: 2 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.920 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 8: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 15 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 15 7: 25 8: 20 8 16: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5009 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.829409 -465.810809 -465.810809 0.005582 -1.841997 0.014289 scf: 2 -465.810812 -465.810820 -465.810820 0.000598 -1.843841 0.012403 scf: 3 -465.810831 -465.810827 -465.810827 0.000238 -1.842440 0.001636 scf: 4 -465.810828 -465.810828 -465.810828 0.000032 -1.842333 0.001293 scf: 5 -465.810828 -465.810828 -465.810828 0.000045 -1.842375 0.000621 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000450808 max |H_out - H_in| (eV) : 0.0006213059 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8108 siesta: Atomic forces (eV/Ang): 1 0.256137 -0.206706 -0.127594 2 -0.670018 -0.218225 -0.153350 3 0.385337 0.280807 0.037900 ---------------------------------------- Tot -0.028545 -0.144124 -0.243044 ---------------------------------------- Max 0.670018 Res 0.311528 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.670018 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.72 -0.50 -0.75 0.03 0.34 1.24 (Free)E + p*V (eV/cell) -465.9365 Target enthalpy (eV/cell) -465.8108 siesta: Stress tensor (static) (eV/Ang**3): 0.001772 0.000924 0.000324 0.000923 0.000016 0.000253 0.000323 0.000253 -0.000291 siesta: Pressure (static): -0.79979804 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.001700 0.000773 0.000213 0.000772 -0.000311 0.000016 0.000212 0.000016 -0.000469 siesta: Pressure (total): -0.49148457 kBar Anneal: Kinetic Energy= 8.4320994469225200E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000015002832949 siesta: Temp_ion = 442.907 K ==================================== Begin MD step = 3 ==================================== outcoor: Atomic coordinates (Ang): 0.01085975 0.00829426 0.01193970 1 1 O 0.66503859 0.73882567 0.03441976 2 2 H -0.85411052 0.30353517 -0.32805094 2 3 H outcell: Unit cell vectors (Ang): 8.001436 0.000000 0.000000 0.000000 7.999429 0.000000 0.000000 0.000000 6.400732 outcell: Cell vector modules (Ang) : 8.001436 7.999429 6.400732 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6911 refcount: 1> new_DM -- step: 3 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.921 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 7: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 6 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 7: 25 6: 25 7: 20 8 1: 6 6: 25 8: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 15 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 15 7: 25 8: 20 8 16: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 PhiOnMesh: Number of (b)points on node 0 = 2280 PhiOnMesh: nlist on node 0 = 5012 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.823359 -465.806311 -465.806311 0.005509 -1.835861 0.013303 scf: 2 -465.806317 -465.806322 -465.806322 0.000574 -1.837258 0.010547 scf: 3 -465.806332 -465.806328 -465.806328 0.000221 -1.836146 0.001548 scf: 4 -465.806329 -465.806328 -465.806328 0.000029 -1.836061 0.001209 scf: 5 -465.806329 -465.806329 -465.806329 0.000041 -1.836118 0.000552 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000408546 max |H_out - H_in| (eV) : 0.0005515851 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8063 siesta: Atomic forces (eV/Ang): 1 0.198341 -0.179943 -0.150080 2 -0.731140 -0.243343 -0.168831 3 0.504407 0.274896 0.077795 ---------------------------------------- Tot -0.028392 -0.148390 -0.241116 ---------------------------------------- Max 0.731140 Res 0.341983 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.731140 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 3.30 -0.39 -0.69 0.03 0.52 1.30 (Free)E + p*V (eV/cell) -465.9953 Target enthalpy (eV/cell) -465.8063 siesta: Stress tensor (static) (eV/Ang**3): 0.002123 0.000954 0.000432 0.000953 0.000071 0.000254 0.000431 0.000253 -0.000256 siesta: Pressure (static): -1.03543605 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002059 0.000814 0.000327 0.000813 -0.000243 0.000022 0.000326 0.000022 -0.000432 siesta: Pressure (total): -0.73907941 kBar Anneal: Kinetic Energy= 8.0683817909763880E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000013782890234 siesta: Temp_ion = 423.803 K ==================================== Begin MD step = 4 ==================================== outcoor: Atomic coordinates (Ang): 0.01095467 0.00861238 0.01194555 1 1 O 0.66560186 0.73981381 0.03522840 2 2 H -0.85683314 0.29691124 -0.33317230 2 3 H outcell: Unit cell vectors (Ang): 8.001383 0.000000 0.000000 0.000000 7.999435 0.000000 0.000000 0.000000 6.400741 outcell: Cell vector modules (Ang) : 8.001383 7.999435 6.400741 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6893 refcount: 1> new_DM -- step: 4 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.922 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 7: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 15 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 15 7: 25 8: 20 8 16: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 PhiOnMesh: Number of (b)points on node 0 = 2160 PhiOnMesh: nlist on node 0 = 4728 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.816796 -465.801629 -465.801629 0.005421 -1.831309 0.012472 scf: 2 -465.801637 -465.801639 -465.801639 0.000540 -1.832004 0.008213 scf: 3 -465.801647 -465.801644 -465.801644 0.000197 -1.831303 0.001472 scf: 4 -465.801644 -465.801644 -465.801644 0.000026 -1.831250 0.001118 scf: 5 -465.801645 -465.801644 -465.801644 0.000037 -1.831332 0.000465 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000365213 max |H_out - H_in| (eV) : 0.0004652229 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.8016 siesta: Atomic forces (eV/Ang): 1 0.135729 -0.162477 -0.172545 2 -0.781941 -0.260469 -0.183598 3 0.617528 0.270015 0.116827 ---------------------------------------- Tot -0.028684 -0.152931 -0.239317 ---------------------------------------- Max 0.781941 Res 0.373493 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.781941 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 3.83 -0.31 -0.63 0.05 0.70 1.35 (Free)E + p*V (eV/cell) -466.0485 Target enthalpy (eV/cell) -465.8016 siesta: Stress tensor (static) (eV/Ang**3): 0.002447 0.000974 0.000538 0.000974 0.000111 0.000255 0.000536 0.000255 -0.000220 siesta: Pressure (static): -1.24907798 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002392 0.000846 0.000441 0.000845 -0.000191 0.000029 0.000440 0.000029 -0.000393 siesta: Pressure (total): -0.96550349 kBar Anneal: Kinetic Energy= 7.6919097343838257E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000012509142187 siesta: Temp_ion = 404.028 K ==================================== Begin MD step = 5 ==================================== outcoor: Atomic coordinates (Ang): 0.01105263 0.00892597 0.01194727 1 1 O 0.66586693 0.74070114 0.03596584 2 2 H -0.85931531 0.29040285 -0.33823910 2 3 H outcell: Unit cell vectors (Ang): 8.001322 0.000000 0.000000 0.000000 7.999439 0.000000 0.000000 0.000000 6.400749 outcell: Cell vector modules (Ang) : 8.001322 7.999439 6.400749 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6869 refcount: 1> new_DM -- step: 5 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.924 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 6 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 7: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 16: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 15 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 15 7: 25 8: 20 8 16: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 PhiOnMesh: Number of (b)points on node 0 = 2160 PhiOnMesh: nlist on node 0 = 4731 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.809903 -465.796906 -465.796906 0.005321 -1.828157 0.011569 scf: 2 -465.796921 -465.796921 -465.796921 0.000485 -1.827834 0.007265 scf: 3 -465.796927 -465.796925 -465.796925 0.000162 -1.827703 0.001384 scf: 4 -465.796925 -465.796925 -465.796925 0.000021 -1.827708 0.001010 scf: 5 -465.796925 -465.796925 -465.796925 0.000035 -1.827847 0.000316 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000346004 max |H_out - H_in| (eV) : 0.0003161571 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7969 siesta: Atomic forces (eV/Ang): 1 0.069994 -0.155158 -0.194109 2 -0.822009 -0.269272 -0.197579 3 0.722397 0.266537 0.153989 ---------------------------------------- Tot -0.029618 -0.157893 -0.237700 ---------------------------------------- Max 0.822009 Res 0.404215 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.822009 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 4.31 -0.25 -0.57 0.06 0.88 1.39 (Free)E + p*V (eV/cell) -466.0947 Target enthalpy (eV/cell) -465.7969 siesta: Stress tensor (static) (eV/Ang**3): 0.002737 0.000983 0.000638 0.000983 0.000134 0.000257 0.000638 0.000257 -0.000185 siesta: Pressure (static): -1.43488193 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002692 0.000868 0.000551 0.000868 -0.000157 0.000038 0.000551 0.000038 -0.000354 siesta: Pressure (total): -1.16453755 kBar Anneal: Kinetic Energy= 7.3141658879424280E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000011238731727 siesta: Temp_ion = 384.186 K ==================================== Begin MD step = 6 ==================================== outcoor: Atomic coordinates (Ang): 0.01115207 0.00923521 0.01194434 1 1 O 0.66581928 0.74148456 0.03662692 2 2 H -0.86151786 0.28400845 -0.34323738 2 3 H outcell: Unit cell vectors (Ang): 8.001253 0.000000 0.000000 0.000000 7.999443 0.000000 0.000000 0.000000 6.400756 outcell: Cell vector modules (Ang) : 8.001253 7.999443 6.400756 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6840 refcount: 1> new_DM -- step: 6 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.926 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4888 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.802895 -465.792309 -465.792309 0.005210 -1.826182 0.010589 scf: 2 -465.792320 -465.792318 -465.792318 0.000466 -1.824563 0.006540 scf: 3 -465.792323 -465.792321 -465.792321 0.000140 -1.825146 0.001298 scf: 4 -465.792321 -465.792321 -465.792321 0.000016 -1.825239 0.000905 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000161367 max |H_out - H_in| (eV) : 0.0009053594 SCF cycle converged after 4 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7923 siesta: Atomic forces (eV/Ang): 1 0.002844 -0.157748 -0.214266 2 -0.851186 -0.269544 -0.210077 3 0.818198 0.264444 0.188387 ---------------------------------------- Tot -0.030145 -0.162849 -0.235956 ---------------------------------------- Max 0.851186 Res 0.432945 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.851186 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 4.74 -0.22 -0.51 0.08 1.05 1.41 (Free)E + p*V (eV/cell) -466.1341 Target enthalpy (eV/cell) -465.7923 siesta: Stress tensor (static) (eV/Ang**3): 0.002994 0.000984 0.000734 0.000983 0.000141 0.000260 0.000731 0.000259 -0.000151 siesta: Pressure (static): -1.59366437 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002958 0.000884 0.000658 0.000882 -0.000139 0.000049 0.000655 0.000048 -0.000316 siesta: Pressure (total): -1.33659461 kBar Anneal: Kinetic Energy= 6.9468072962573114E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000009982166214 siesta: Temp_ion = 364.890 K ==================================== Begin MD step = 7 ==================================== outcoor: Atomic coordinates (Ang): 0.01125136 0.00954007 0.01193629 1 1 O 0.66544857 0.74216423 0.03720705 2 2 H -0.86340513 0.27772704 -0.34815422 2 3 H outcell: Unit cell vectors (Ang): 8.001177 0.000000 0.000000 0.000000 7.999446 0.000000 0.000000 0.000000 6.400762 outcell: Cell vector modules (Ang) : 8.001177 7.999446 6.400762 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6807 refcount: 1> new_DM -- step: 7 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.928 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4876 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.795958 -465.787980 -465.787980 0.005092 -1.825110 0.009690 scf: 2 -465.787996 -465.787995 -465.787995 0.000454 -1.822199 0.005876 scf: 3 -465.787999 -465.787997 -465.787997 0.000151 -1.823505 0.001215 scf: 4 -465.787997 -465.787997 -465.787997 0.000016 -1.823658 0.000827 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000156553 max |H_out - H_in| (eV) : 0.0008268936 SCF cycle converged after 4 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7880 siesta: Atomic forces (eV/Ang): 1 -0.064525 -0.171196 -0.232305 2 -0.869334 -0.261308 -0.221958 3 0.902768 0.264671 0.219987 ---------------------------------------- Tot -0.031090 -0.167833 -0.234276 ---------------------------------------- Max 0.902768 Res 0.458762 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.902768 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.09 -0.22 -0.45 0.10 1.21 1.42 (Free)E + p*V (eV/cell) -466.1650 Target enthalpy (eV/cell) -465.7880 siesta: Stress tensor (static) (eV/Ang**3): 0.003208 0.000974 0.000820 0.000973 0.000130 0.000263 0.000817 0.000263 -0.000119 siesta: Pressure (static): -1.71869593 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003179 0.000889 0.000756 0.000888 -0.000140 0.000060 0.000753 0.000060 -0.000279 siesta: Pressure (total): -1.47453569 kBar Anneal: Kinetic Energy= 6.6006996971430722E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000008767669037 siesta: Temp_ion = 346.711 K ==================================== Begin MD step = 8 ==================================== outcoor: Atomic coordinates (Ang): 0.01134889 0.00984022 0.01192269 1 1 O 0.66474865 0.74274350 0.03770190 2 2 H -0.86494583 0.27155851 -0.35297783 2 3 H outcell: Unit cell vectors (Ang): 8.001095 0.000000 0.000000 0.000000 7.999450 0.000000 0.000000 0.000000 6.400768 outcell: Cell vector modules (Ang) : 8.001095 7.999450 6.400768 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6770 refcount: 1> new_DM -- step: 8 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.930 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4864 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.789273 -465.784048 -465.784048 0.004962 -1.824863 0.008616 scf: 2 -465.784054 -465.784056 -465.784056 0.000537 -1.820116 0.008887 scf: 3 -465.784061 -465.784059 -465.784059 0.000240 -1.822582 0.001613 scf: 4 -465.784059 -465.784059 -465.784059 0.000021 -1.822745 0.000874 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000207697 max |H_out - H_in| (eV) : 0.0008742832 SCF cycle converged after 4 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7841 siesta: Atomic forces (eV/Ang): 1 -0.130913 -0.195102 -0.247481 2 -0.876228 -0.244436 -0.232630 3 0.975270 0.266873 0.247748 ---------------------------------------- Tot -0.031871 -0.172666 -0.232364 ---------------------------------------- Max 0.975270 Res 0.480953 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.975270 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.37 -0.25 -0.39 0.12 1.35 1.41 (Free)E + p*V (eV/cell) -466.1873 Target enthalpy (eV/cell) -465.7841 siesta: Stress tensor (static) (eV/Ang**3): 0.003376 0.000954 0.000897 0.000952 0.000102 0.000268 0.000893 0.000269 -0.000090 siesta: Pressure (static): -1.80914332 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003354 0.000885 0.000845 0.000883 -0.000158 0.000073 0.000842 0.000073 -0.000244 siesta: Pressure (total): -1.57714567 kBar Anneal: Kinetic Energy= 6.2854594034585706E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000007626160661 siesta: Temp_ion = 330.152 K ==================================== Begin MD step = 9 ==================================== outcoor: Atomic coordinates (Ang): 0.01144310 0.01013511 0.01190320 1 1 O 0.66371770 0.74322902 0.03810760 2 2 H -0.86611330 0.26550347 -0.35769785 2 3 H outcell: Unit cell vectors (Ang): 8.001009 0.000000 0.000000 0.000000 7.999454 0.000000 0.000000 0.000000 6.400773 outcell: Cell vector modules (Ang) : 8.001009 7.999454 6.400773 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6731 refcount: 1> new_DM -- step: 9 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.932 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4860 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.782999 -465.780624 -465.780624 0.004822 -1.825136 0.009669 scf: 2 -465.780620 -465.780628 -465.780628 0.000679 -1.818416 0.014897 scf: 3 -465.780636 -465.780634 -465.780634 0.000343 -1.822232 0.001841 scf: 4 -465.780635 -465.780634 -465.780634 0.000030 -1.822340 0.001047 scf: 5 -465.780635 -465.780634 -465.780634 0.000047 -1.822459 0.000263 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000472971 max |H_out - H_in| (eV) : 0.0002631940 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7806 siesta: Atomic forces (eV/Ang): 1 -0.194688 -0.230077 -0.259888 2 -0.872844 -0.219516 -0.242608 3 1.034453 0.272274 0.272250 ---------------------------------------- Tot -0.033079 -0.177319 -0.230246 ---------------------------------------- Max 1.034453 Res 0.499514 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.034453 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.58 -0.31 -0.34 0.14 1.48 1.40 (Free)E + p*V (eV/cell) -466.2012 Target enthalpy (eV/cell) -465.7806 siesta: Stress tensor (static) (eV/Ang**3): 0.003499 0.000925 0.000962 0.000925 0.000058 0.000276 0.000961 0.000276 -0.000063 siesta: Pressure (static): -1.86569910 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003481 0.000872 0.000923 0.000872 -0.000192 0.000088 0.000922 0.000088 -0.000210 siesta: Pressure (total): -1.64477921 kBar Anneal: Kinetic Energy= 6.0087675979786492E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000006541732367 siesta: Temp_ion = 315.619 K ==================================== Begin MD step = 10 ==================================== outcoor: Atomic coordinates (Ang): 0.01153245 0.01042390 0.01187753 1 1 O 0.66235776 0.74363045 0.03842053 2 2 H -0.86688601 0.25956376 -0.36230522 2 3 H outcell: Unit cell vectors (Ang): 8.000920 0.000000 0.000000 0.000000 7.999458 0.000000 0.000000 0.000000 6.400777 outcell: Cell vector modules (Ang) : 8.000920 7.999458 6.400777 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6691 refcount: 1> new_DM -- step: 10 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.934 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4861 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.777284 -465.777807 -465.777807 0.004697 -1.825568 0.012560 scf: 2 -465.777789 -465.777804 -465.777804 0.000799 -1.817384 0.019129 scf: 3 -465.777815 -465.777812 -465.777812 0.000422 -1.822180 0.001890 scf: 4 -465.777813 -465.777812 -465.777812 0.000033 -1.822244 0.001114 scf: 5 -465.777813 -465.777813 -465.777813 0.000054 -1.822307 0.000263 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000541461 max |H_out - H_in| (eV) : 0.0002626227 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7778 siesta: Atomic forces (eV/Ang): 1 -0.255352 -0.274423 -0.268668 2 -0.858887 -0.186427 -0.250896 3 1.080232 0.279177 0.291473 ---------------------------------------- Tot -0.034007 -0.181674 -0.228092 ---------------------------------------- Max 1.080232 Res 0.514013 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.080232 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.70 -0.39 -0.29 0.17 1.58 1.36 (Free)E + p*V (eV/cell) -466.2065 Target enthalpy (eV/cell) -465.7778 siesta: Stress tensor (static) (eV/Ang**3): 0.003576 0.000889 0.001015 0.000888 -0.000001 0.000284 0.001014 0.000284 -0.000041 siesta: Pressure (static): -1.88760483 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003560 0.000852 0.000989 0.000851 -0.000241 0.000105 0.000988 0.000105 -0.000180 siesta: Pressure (total): -1.67640794 kBar Anneal: Kinetic Energy= 5.7764963991867296E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000005583925693 siesta: Temp_ion = 303.418 K ==================================== Begin MD step = 11 ==================================== outcoor: Atomic coordinates (Ang): 0.01161550 0.01070555 0.01184549 1 1 O 0.66067489 0.74396055 0.03863775 2 2 H -0.86724753 0.25374178 -0.36679288 2 3 H outcell: Unit cell vectors (Ang): 8.000828 0.000000 0.000000 0.000000 7.999464 0.000000 0.000000 0.000000 6.400780 outcell: Cell vector modules (Ang) : 8.000828 7.999464 6.400780 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6649 refcount: 1> new_DM -- step: 11 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4865 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.772219 -465.775637 -465.775637 0.004555 -1.826341 0.016256 scf: 2 -465.775609 -465.775635 -465.775635 0.000942 -1.816207 0.024843 scf: 3 -465.775653 -465.775648 -465.775648 0.000519 -1.822314 0.001866 scf: 4 -465.775649 -465.775649 -465.775649 0.000035 -1.822332 0.001152 scf: 5 -465.775649 -465.775649 -465.775649 0.000060 -1.822332 0.000254 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000598367 max |H_out - H_in| (eV) : 0.0002540916 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7756 siesta: Atomic forces (eV/Ang): 1 -0.311369 -0.327878 -0.274382 2 -0.834819 -0.145567 -0.257890 3 1.111621 0.288112 0.305644 ---------------------------------------- Tot -0.034567 -0.185333 -0.226628 ---------------------------------------- Max 1.111621 Res 0.524562 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.111621 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.75 -0.49 -0.25 0.19 1.66 1.32 (Free)E + p*V (eV/cell) -466.2028 Target enthalpy (eV/cell) -465.7756 siesta: Stress tensor (static) (eV/Ang**3): 0.003605 0.000843 0.001053 0.000842 -0.000074 0.000290 0.001052 0.000290 -0.000022 siesta: Pressure (static): -1.87375275 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003588 0.000823 0.001039 0.000822 -0.000304 0.000120 0.001038 0.000119 -0.000155 siesta: Pressure (total): -1.67071771 kBar Anneal: Kinetic Energy= 5.5926314317243054E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000004765334118 siesta: Temp_ion = 293.761 K ==================================== Begin MD step = 12 ==================================== outcoor: Atomic coordinates (Ang): 0.01169094 0.01097879 0.01180694 1 1 O 0.65867898 0.74423497 0.03875679 2 2 H -0.86718695 0.24804067 -0.37115570 2 3 H outcell: Unit cell vectors (Ang): 8.000736 0.000000 0.000000 0.000000 7.999472 0.000000 0.000000 0.000000 6.400783 outcell: Cell vector modules (Ang) : 8.000736 7.999472 6.400783 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6608 refcount: 1> new_DM -- step: 12 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4867 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.767858 -465.774118 -465.774118 0.004409 -1.827172 0.019917 scf: 2 -465.774071 -465.774111 -465.774111 0.001081 -1.815111 0.030462 scf: 3 -465.774138 -465.774131 -465.774131 0.000610 -1.822493 0.001883 scf: 4 -465.774131 -465.774131 -465.774131 0.000036 -1.822478 0.001161 scf: 5 -465.774132 -465.774131 -465.774131 0.000062 -1.822424 0.000242 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000623408 max |H_out - H_in| (eV) : 0.0002424642 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7741 siesta: Atomic forces (eV/Ang): 1 -0.362531 -0.390858 -0.274924 2 -0.801445 -0.097532 -0.263640 3 1.128285 0.298953 0.314323 ---------------------------------------- Tot -0.035691 -0.189438 -0.224241 ---------------------------------------- Max 1.128285 Res 0.531488 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.128285 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.71 -0.61 -0.22 0.22 1.72 1.26 (Free)E + p*V (eV/cell) -466.1900 Target enthalpy (eV/cell) -465.7741 siesta: Stress tensor (static) (eV/Ang**3): 0.003586 0.000789 0.001078 0.000789 -0.000162 0.000300 0.001077 0.000300 -0.000010 siesta: Pressure (static): -1.82321648 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003564 0.000785 0.001076 0.000784 -0.000383 0.000138 0.001075 0.000137 -0.000135 siesta: Pressure (total): -1.62664207 kBar Anneal: Kinetic Energy= 5.4585351583448342E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000004129588145 siesta: Temp_ion = 286.717 K ==================================== Begin MD step = 13 ==================================== outcoor: Atomic coordinates (Ang): 0.01175755 0.01124214 0.01176189 1 1 O 0.65638341 0.74447207 0.03877567 2 2 H -0.86669894 0.24246433 -0.37539064 2 3 H outcell: Unit cell vectors (Ang): 8.000645 0.000000 0.000000 0.000000 7.999481 0.000000 0.000000 0.000000 6.400786 outcell: Cell vector modules (Ang) : 8.000645 7.999481 6.400786 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6568 refcount: 1> new_DM -- step: 13 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4863 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.764267 -465.773269 -465.773269 0.004567 -1.827967 0.023444 scf: 2 -465.773200 -465.773258 -465.773258 0.001214 -1.814059 0.035809 scf: 3 -465.773294 -465.773284 -465.773284 0.000694 -1.822647 0.002070 scf: 4 -465.773285 -465.773285 -465.773285 0.000038 -1.822608 0.001174 scf: 5 -465.773285 -465.773285 -465.773285 0.000069 -1.822510 0.000266 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000690358 max |H_out - H_in| (eV) : 0.0002657648 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7733 siesta: Atomic forces (eV/Ang): 1 -0.407790 -0.461877 -0.271371 2 -0.759001 -0.042685 -0.267988 3 1.129838 0.311500 0.317109 ---------------------------------------- Tot -0.036953 -0.193063 -0.222250 ---------------------------------------- Max 1.129838 Res 0.535113 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.129838 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.59 -0.76 -0.19 0.25 1.76 1.18 (Free)E + p*V (eV/cell) -466.1685 Target enthalpy (eV/cell) -465.7733 siesta: Stress tensor (static) (eV/Ang**3): 0.003519 0.000728 0.001090 0.000727 -0.000265 0.000310 0.001089 0.000310 -0.000001 siesta: Pressure (static): -1.73742177 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003489 0.000739 0.001098 0.000738 -0.000476 0.000156 0.001097 0.000156 -0.000120 siesta: Pressure (total): -1.54555887 kBar Anneal: Kinetic Energy= 5.3732180697215748E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000003636640773 siesta: Temp_ion = 282.236 K ==================================== Begin MD step = 14 ==================================== outcoor: Atomic coordinates (Ang): 0.01181428 0.01149392 0.01171044 1 1 O 0.65380499 0.74469274 0.03869295 2 2 H -0.86578393 0.23701725 -0.37949691 2 3 H outcell: Unit cell vectors (Ang): 8.000556 0.000000 0.000000 0.000000 7.999493 0.000000 0.000000 0.000000 6.400788 outcell: Cell vector modules (Ang) : 8.000556 7.999493 6.400788 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6530 refcount: 1> new_DM -- step: 14 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4858 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.761439 -465.773036 -465.773036 0.004987 -1.828658 0.026748 scf: 2 -465.772944 -465.773019 -465.773019 0.001334 -1.813043 0.040734 scf: 3 -465.773066 -465.773054 -465.773054 0.000769 -1.822735 0.002226 scf: 4 -465.773054 -465.773054 -465.773054 0.000042 -1.822678 0.001252 scf: 5 -465.773055 -465.773054 -465.773054 0.000078 -1.822543 0.000299 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000777201 max |H_out - H_in| (eV) : 0.0002991219 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7731 siesta: Atomic forces (eV/Ang): 1 -0.444667 -0.540113 -0.261898 2 -0.709080 0.017887 -0.271177 3 1.115896 0.325521 0.313742 ---------------------------------------- Tot -0.037850 -0.196704 -0.219333 ---------------------------------------- Max 1.115896 Res 0.535860 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.115896 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.39 -0.93 -0.18 0.28 1.76 1.10 (Free)E + p*V (eV/cell) -466.1381 Target enthalpy (eV/cell) -465.7731 siesta: Stress tensor (static) (eV/Ang**3): 0.003405 0.000661 0.001084 0.000661 -0.000378 0.000322 0.001083 0.000322 -0.000001 siesta: Pressure (static): -1.61660857 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003364 0.000688 0.001103 0.000687 -0.000579 0.000177 0.001102 0.000177 -0.000112 siesta: Pressure (total): -1.42774282 kBar Anneal: Kinetic Energy= 5.3335231294024520E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000003404106224 siesta: Temp_ion = 280.151 K ==================================== Begin MD step = 15 ==================================== outcoor: Atomic coordinates (Ang): 0.01186026 0.01173228 0.01165282 1 1 O 0.65096331 0.74492000 0.03850763 2 2 H -0.86444820 0.23170451 -0.38347606 2 3 H outcell: Unit cell vectors (Ang): 8.000470 0.000000 0.000000 0.000000 7.999508 0.000000 0.000000 0.000000 6.400791 outcell: Cell vector modules (Ang) : 8.000470 7.999508 6.400791 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6495 refcount: 1> new_DM -- step: 15 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4840 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.759353 -465.773354 -465.773354 0.005378 -1.829213 0.029750 scf: 2 -465.773239 -465.773331 -465.773331 0.001440 -1.812071 0.045169 scf: 3 -465.773389 -465.773374 -465.773374 0.000834 -1.822740 0.002362 scf: 4 -465.773375 -465.773375 -465.773375 0.000046 -1.822670 0.001333 scf: 5 -465.773375 -465.773375 -465.773375 0.000085 -1.822507 0.000337 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000849380 max |H_out - H_in| (eV) : 0.0003369698 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7734 siesta: Atomic forces (eV/Ang): 1 -0.473166 -0.624557 -0.247158 2 -0.652143 0.083566 -0.273073 3 1.086595 0.340825 0.304080 ---------------------------------------- Tot -0.038714 -0.200167 -0.216151 ---------------------------------------- Max 1.086595 Res 0.534499 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.086595 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.11 -1.11 -0.18 0.32 1.74 1.01 (Free)E + p*V (eV/cell) -466.0996 Target enthalpy (eV/cell) -465.7734 siesta: Stress tensor (static) (eV/Ang**3): 0.003245 0.000590 0.001063 0.000590 -0.000499 0.000336 0.001062 0.000336 -0.000006 siesta: Pressure (static): -1.46324986 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003191 0.000631 0.001090 0.000630 -0.000691 0.000199 0.001089 0.000198 -0.000111 siesta: Pressure (total): -1.27577786 kBar Anneal: Kinetic Energy= 5.3343491315246874E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000003383692107 siesta: Temp_ion = 280.194 K ==================================== Begin MD step = 16 ==================================== outcoor: Atomic coordinates (Ang): 0.01189483 0.01195522 0.01158941 1 1 O 0.64788057 0.74517874 0.03821918 2 2 H -0.86270383 0.22653163 -0.38733200 2 3 H outcell: Unit cell vectors (Ang): 8.000389 0.000000 0.000000 0.000000 7.999526 0.000000 0.000000 0.000000 6.400793 outcell: Cell vector modules (Ang) : 8.000389 7.999526 6.400793 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6464 refcount: 1> new_DM -- step: 16 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4835 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.757969 -465.774137 -465.774137 0.005732 -1.829621 0.032378 scf: 2 -465.773994 -465.774103 -465.774103 0.001529 -1.811182 0.048940 scf: 3 -465.774177 -465.774159 -465.774159 0.000887 -1.822673 0.002485 scf: 4 -465.774160 -465.774160 -465.774160 0.000049 -1.822594 0.001404 scf: 5 -465.774160 -465.774160 -465.774160 0.000091 -1.822409 0.000392 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000906908 max |H_out - H_in| (eV) : 0.0003923349 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7742 siesta: Atomic forces (eV/Ang): 1 -0.492499 -0.713799 -0.226868 2 -0.589523 0.153302 -0.273766 3 1.042381 0.357170 0.287954 ---------------------------------------- Tot -0.039641 -0.203328 -0.212679 ---------------------------------------- Max 1.042381 Res 0.531932 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.042381 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 4.77 -1.30 -0.19 0.35 1.70 0.91 (Free)E + p*V (eV/cell) -466.0537 Target enthalpy (eV/cell) -465.7742 siesta: Stress tensor (static) (eV/Ang**3): 0.003046 0.000516 0.001026 0.000515 -0.000629 0.000350 0.001025 0.000350 -0.000019 siesta: Pressure (static): -1.28070562 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002975 0.000571 0.001060 0.000570 -0.000811 0.000221 0.001059 0.000221 -0.000118 siesta: Pressure (total): -1.09320324 kBar Anneal: Kinetic Energy= 5.3690119028212352E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000003612658850 siesta: Temp_ion = 282.015 K ==================================== Begin MD step = 17 ==================================== outcoor: Atomic coordinates (Ang): 0.01191755 0.01216065 0.01152069 1 1 O 0.64458108 0.74549535 0.03782755 2 2 H -0.86056852 0.22150452 -0.39107111 2 3 H outcell: Unit cell vectors (Ang): 8.000313 0.000000 0.000000 0.000000 7.999546 0.000000 0.000000 0.000000 6.400795 outcell: Cell vector modules (Ang) : 8.000313 7.999546 6.400795 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6437 refcount: 1> new_DM -- step: 17 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4837 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.757215 -465.775275 -465.775275 0.006044 -1.829885 0.034560 scf: 2 -465.775120 -465.775244 -465.775244 0.001598 -1.810421 0.051935 scf: 3 -465.775321 -465.775300 -465.775300 0.000927 -1.822554 0.002598 scf: 4 -465.775301 -465.775301 -465.775301 0.000051 -1.822470 0.001467 scf: 5 -465.775301 -465.775301 -465.775301 0.000095 -1.822272 0.000466 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000949693 max |H_out - H_in| (eV) : 0.0004662715 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7753 siesta: Atomic forces (eV/Ang): 1 -0.501702 -0.806504 -0.201307 2 -0.522599 0.225836 -0.273415 3 0.983098 0.374271 0.265109 ---------------------------------------- Tot -0.041203 -0.206397 -0.209612 ---------------------------------------- Max 0.983098 Res 0.528981 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.983098 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 4.36 -1.50 -0.21 0.39 1.62 0.81 (Free)E + p*V (eV/cell) -466.0009 Target enthalpy (eV/cell) -465.7753 siesta: Stress tensor (static) (eV/Ang**3): 0.002808 0.000439 0.000973 0.000438 -0.000764 0.000366 0.000972 0.000366 -0.000038 siesta: Pressure (static): -1.07106247 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002719 0.000507 0.001013 0.000506 -0.000935 0.000244 0.001012 0.000244 -0.000132 siesta: Pressure (total): -0.88234054 kBar Anneal: Kinetic Energy= 5.4298060494753549E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000004082832565 siesta: Temp_ion = 285.208 K ==================================== Begin MD step = 18 ==================================== outcoor: Atomic coordinates (Ang): 0.01192824 0.01234638 0.01144730 1 1 O 0.64109071 0.74589723 0.03733309 2 2 H -0.85806564 0.21662938 -0.39470229 2 3 H outcell: Unit cell vectors (Ang): 8.000244 0.000000 0.000000 0.000000 7.999570 0.000000 0.000000 0.000000 6.400798 outcell: Cell vector modules (Ang) : 8.000244 7.999570 6.400798 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6415 refcount: 1> new_DM -- step: 18 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4836 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.757019 -465.776659 -465.776659 0.006308 -1.830026 0.036241 scf: 2 -465.776491 -465.776625 -465.776625 0.001644 -1.809846 0.054068 scf: 3 -465.776709 -465.776687 -465.776687 0.000952 -1.822419 0.002699 scf: 4 -465.776688 -465.776687 -465.776687 0.000053 -1.822334 0.001524 scf: 5 -465.776688 -465.776688 -465.776688 0.000098 -1.822129 0.000539 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000977731 max |H_out - H_in| (eV) : 0.0005385160 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7767 siesta: Atomic forces (eV/Ang): 1 -0.499605 -0.901222 -0.169936 2 -0.452264 0.300155 -0.272011 3 0.909605 0.391947 0.235691 ---------------------------------------- Tot -0.042264 -0.209120 -0.206256 ---------------------------------------- Max 0.909605 Res 0.526610 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.909605 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 3.88 -1.70 -0.25 0.43 1.52 0.71 (Free)E + p*V (eV/cell) -465.9416 Target enthalpy (eV/cell) -465.7767 siesta: Stress tensor (static) (eV/Ang**3): 0.002532 0.000361 0.000903 0.000361 -0.000902 0.000383 0.000902 0.000382 -0.000065 siesta: Pressure (static): -0.83579367 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002424 0.000442 0.000948 0.000441 -0.001063 0.000268 0.000947 0.000268 -0.000153 siesta: Pressure (total): -0.64493385 kBar Anneal: Kinetic Energy= 5.5084063786457688E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000004798590068 siesta: Temp_ion = 289.337 K ==================================== Begin MD step = 19 ==================================== outcoor: Atomic coordinates (Ang): 0.01192697 0.01251018 0.01136999 1 1 O 0.63743658 0.74641237 0.03673654 2 2 H -0.85522388 0.21191260 -0.39823690 2 3 H outcell: Unit cell vectors (Ang): 8.000182 0.000000 0.000000 0.000000 7.999597 0.000000 0.000000 0.000000 6.400801 outcell: Cell vector modules (Ang) : 8.000182 7.999597 6.400801 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6399 refcount: 1> new_DM -- step: 19 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4824 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.757295 -465.778167 -465.778167 0.006513 -1.830069 0.037360 scf: 2 -465.777992 -465.778132 -465.778132 0.001667 -1.809519 0.055252 scf: 3 -465.778220 -465.778197 -465.778197 0.000963 -1.822309 0.002787 scf: 4 -465.778198 -465.778198 -465.778198 0.000054 -1.822227 0.001618 scf: 5 -465.778198 -465.778198 -465.778198 0.000099 -1.822023 0.000607 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000991170 max |H_out - H_in| (eV) : 0.0006065476 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7782 siesta: Atomic forces (eV/Ang): 1 -0.486285 -0.995942 -0.133115 2 -0.380202 0.374744 -0.269533 3 0.822381 0.409938 0.199721 ---------------------------------------- Tot -0.044105 -0.211260 -0.202928 ---------------------------------------- Max 0.995942 Res 0.525777 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.995942 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 3.36 -1.91 -0.29 0.47 1.39 0.60 (Free)E + p*V (eV/cell) -465.8770 Target enthalpy (eV/cell) -465.7782 siesta: Stress tensor (static) (eV/Ang**3): 0.002225 0.000284 0.000819 0.000283 -0.001041 0.000399 0.000817 0.000399 -0.000099 siesta: Pressure (static): -0.58006407 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002099 0.000376 0.000867 0.000375 -0.001192 0.000292 0.000866 0.000292 -0.000183 siesta: Pressure (total): -0.38644067 kBar Anneal: Kinetic Energy= 5.5964268631790480E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000005780118013 siesta: Temp_ion = 293.960 K ==================================== Begin MD step = 20 ==================================== outcoor: Atomic coordinates (Ang): 0.01191407 0.01264983 0.01128966 1 1 O 0.63364638 0.74706881 0.03603902 2 2 H -0.85207705 0.20736068 -0.40168880 2 3 H outcell: Unit cell vectors (Ang): 8.000129 0.000000 0.000000 0.000000 7.999627 0.000000 0.000000 0.000000 6.400804 outcell: Cell vector modules (Ang) : 8.000129 7.999627 6.400804 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 409.6390 refcount: 1> new_DM -- step: 20 Re-using DM from previous geometries... Number of DMs in history: 1 DM extrapolation coefficients: 1 1.00000 New DM after history re-use: refcount: 1> No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 New grid distribution: 1 1 1: 25 1: 13 1: 5 2 1: 25 1: 13 6: 10 3 1: 25 1: 13 11: 15 4 1: 25 1: 13 16: 20 5 1: 25 14: 25 1: 5 6 1: 25 14: 25 6: 10 7 1: 25 14: 25 11: 15 8 1: 25 14: 25 16: 20 InitMesh: MESH = 50 x 50 x 40 = 100000 InitMesh: (bp) = 25 x 25 x 20 = 12500 InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 New grid distribution: 2 1 8: 25 6: 25 1: 7 2 8: 25 1: 5 1: 6 3 8: 25 1: 5 7: 20 4 1: 7 1: 5 8: 20 5 1: 7 6: 25 1: 7 6 1: 7 1: 5 1: 7 7 8: 25 6: 25 8: 20 8 1: 7 6: 25 8: 20 New grid distribution: 3 1 17: 25 7: 25 1: 14 2 11: 25 1: 6 1: 13 3 1: 10 1: 6 9: 20 4 11: 25 1: 6 14: 20 5 1: 16 7: 25 1: 7 6 1: 10 1: 6 1: 8 7 1: 16 7: 25 8: 20 8 17: 25 7: 25 15: 20 Setting up quadratic distribution... ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 PhiOnMesh: Number of (b)points on node 0 = 2520 PhiOnMesh: nlist on node 0 = 4810 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.757973 -465.779701 -465.779701 0.006659 -1.830045 0.037871 scf: 2 -465.779525 -465.779667 -465.779667 0.001664 -1.809501 0.055421 scf: 3 -465.779756 -465.779733 -465.779733 0.000958 -1.822266 0.002860 scf: 4 -465.779734 -465.779733 -465.779733 0.000055 -1.822192 0.001691 scf: 5 -465.779734 -465.779734 -465.779734 0.000099 -1.821996 0.000668 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000990433 max |H_out - H_in| (eV) : 0.0006679914 SCF cycle converged after 5 iterations Using DM_out to compute the final energy and forces No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 siesta: E_KS(eV) = -465.7797 siesta: Atomic forces (eV/Ang): 1 -0.460830 -1.088955 -0.090875 2 -0.308493 0.447777 -0.266355 3 0.722587 0.427972 0.157451 ---------------------------------------- Tot -0.046736 -0.213205 -0.199779 ---------------------------------------- Max 1.088955 Res 0.527378 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.088955 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.80 -2.11 -0.35 0.51 1.23 0.50 (Free)E + p*V (eV/cell) -465.8087 Target enthalpy (eV/cell) -465.7797 siesta: Stress tensor (static) (eV/Ang**3): 0.001896 0.000211 0.000720 0.000210 -0.001176 0.000417 0.000719 0.000417 -0.000139 siesta: Pressure (static): -0.30999160 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.001751 0.000313 0.000772 0.000312 -0.001318 0.000317 0.000770 0.000317 -0.000221 siesta: Pressure (total): -0.11327374 kBar Anneal: Kinetic Energy= 5.6861378269110543E-003 Anneal: Velocity scale factor = 0.99899949949937417 Anneal: Cell scale factor = 1.0000007010597867 siesta: Temp_ion = 298.672 K siesta: Program's energy decomposition (eV): siesta: Ebs = -102.844686 siesta: Eions = 815.854478 siesta: Ena = 175.101682 siesta: Ekin = 353.212329 siesta: Enl = -63.162096 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -2.960403 siesta: DUscf = 0.781416 siesta: DUext = 0.000000 siesta: Exc = -112.898183 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.077210 siesta: Eharris = -465.702524 siesta: Etot = -465.702524 siesta: FreeEng = -465.702524 siesta: Final energy (eV): siesta: Band Struct. = -102.844686 siesta: Kinetic = 353.212329 siesta: Hartree = 415.266561 siesta: Edftu = 0.000000 siesta: Eso = 0.000000 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -112.898183 siesta: Ion-electron = -1138.667460 siesta: Ion-ion = 17.307020 siesta: Ekinion = 0.077210 siesta: Total = -465.702524 siesta: Fermi = -1.821996 siesta: Atomic forces (eV/Ang): siesta: 1 -0.460830 -1.088955 -0.090875 siesta: 2 -0.308493 0.447777 -0.266355 siesta: 3 0.722587 0.427972 0.157451 siesta: ---------------------------------------- siesta: Tot -0.046736 -0.213205 -0.199779 siesta: Stress tensor (static) (eV/Ang**3): siesta: 0.001896 0.000211 0.000720 siesta: 0.000210 -0.001176 0.000417 siesta: 0.000719 0.000417 -0.000139 siesta: Cell volume = 409.638999 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: -0.00000211 0.00000178 Ry/Bohr**3 siesta: -0.00019348 0.00016385 eV/Ang**3 siesta: -0.30999160 0.26252603 kBar (Free)E+ p_basis*V_orbitals = -465.194566 (Free)Eharris+ p_basis*V_orbitals = -465.194567 siesta: Electric dipole (a.u.) = -0.117180 0.442719 -0.187381 siesta: Electric dipole (Debye) = -0.297843 1.125279 -0.476275 cite: Please see "h2o.bib" for an exhaustive BiBTeX file. cite: Please clearly indicate Siesta version in published work: v4.1-b4-351 cite: This calculation has made use of the following articles cite: which are encouraged to be cited in a published work. Primary SIESTA paper DOI: www.doi.org/10.1088/0953-8984/14/11/302 >> End of run: 22-JAN-2021 21:45:30 Job completed