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 23:12:41 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input reinit: Dumped input in INPUT_TMP.93070 ************************** Dump of input data file **************************** SystemName Water molecule -- md verlet 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 Verlet MD.InitialTemperature 600 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 verlet 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 = Verlet 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: Perform a MD quench = F 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 0.021 1.60 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 siesta: Temp_ion = 600.000 K ==================================== Begin MD step = 2 ==================================== outcoor: Atomic coordinates (Ang): 0.00019082 -0.00042428 0.00038907 1 1 O 0.75258336 0.59326734 -0.00010629 2 2 H -0.75560632 0.58544359 -0.00605717 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: 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) = 100.000 107.960 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 = 5155 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.816427 -465.820181 -465.820181 0.005385 -2.111993 0.037620 scf: 2 -465.820026 -465.820165 -465.820165 0.001400 -2.135079 0.054200 scf: 3 -465.820268 -465.820241 -465.820241 0.000823 -2.121472 0.003760 scf: 4 -465.820243 -465.820242 -465.820242 0.000040 -2.121462 0.002010 scf: 5 -465.820243 -465.820243 -465.820243 0.000061 -2.121522 0.000704 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000609123 max |H_out - H_in| (eV) : 0.0007043356 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) = -465.8202 siesta: Atomic forces (eV/Ang): 1 0.095186 -0.645321 -0.005307 2 0.653330 0.267011 0.001260 3 -0.751421 0.332279 -0.006813 ---------------------------------------- Tot -0.002905 -0.046031 -0.010861 ---------------------------------------- Max 0.751421 Res 0.421473 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.751421 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.57 -2.24 -1.07 0.01 0.06 0.56 (Free)E + p*V (eV/cell) -465.1489 Target enthalpy (eV/cell) -465.8202 siesta: Stress tensor (static) (eV/Ang**3): -0.002699 0.000124 -0.000011 0.000124 -0.001048 0.000006 -0.000013 0.000006 -0.000417 siesta: Pressure (static): 2.22442332 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002850 0.000348 0.000037 0.000347 -0.001400 0.000003 0.000035 0.000004 -0.000667 siesta: Pressure (total): 2.62598215 kBar siesta: Temp_ion = 593.670 K ==================================== Begin MD step = 3 ==================================== outcoor: Atomic coordinates (Ang): 0.00038393 -0.00086401 0.00077801 1 1 O 0.74841457 0.60063598 -0.00021211 2 2 H -0.75449770 0.58501324 -0.01211693 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: 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) = 100.000 107.960 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 = 5157 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.818370 -465.818576 -465.818576 0.005419 -2.142786 0.042838 scf: 2 -465.818357 -465.818545 -465.818545 0.001629 -2.169296 0.063249 scf: 3 -465.818677 -465.818642 -465.818642 0.000965 -2.153498 0.004086 scf: 4 -465.818645 -465.818643 -465.818643 0.000042 -2.153554 0.002206 scf: 5 -465.818645 -465.818644 -465.818644 0.000063 -2.153702 0.000661 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000633661 max |H_out - H_in| (eV) : 0.0006609259 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) = -465.8186 siesta: Atomic forces (eV/Ang): 1 0.188648 -0.577837 -0.010141 2 0.627572 0.205217 0.002848 3 -0.821685 0.335052 -0.013557 ---------------------------------------- Tot -0.005465 -0.037568 -0.020851 ---------------------------------------- Max 0.821685 Res 0.420735 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.821685 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.66 -2.12 -1.07 0.02 0.02 0.74 (Free)E + p*V (eV/cell) -465.1497 Target enthalpy (eV/cell) -465.8186 siesta: Stress tensor (static) (eV/Ang**3): -0.002778 0.000247 -0.000025 0.000247 -0.000960 0.000012 -0.000026 0.000012 -0.000417 siesta: Pressure (static): 2.21917654 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002910 0.000460 0.000013 0.000460 -0.001323 0.000015 0.000012 0.000015 -0.000667 siesta: Pressure (total): 2.61649890 kBar siesta: Temp_ion = 587.525 K ==================================== Begin MD step = 4 ==================================== outcoor: Atomic coordinates (Ang): 0.00058155 -0.00131758 0.00116671 1 1 O 0.74448386 0.60808247 -0.00031684 2 2 H -0.75370080 0.58471000 -0.01818183 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: 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) = 100.000 107.960 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 = 5142 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.820425 -465.817046 -465.817046 0.005478 -2.174308 0.048300 scf: 2 -465.816746 -465.816994 -465.816994 0.001854 -2.204200 0.072884 scf: 3 -465.817162 -465.817118 -465.817118 0.001108 -2.186186 0.004326 scf: 4 -465.817121 -465.817120 -465.817120 0.000043 -2.186298 0.002361 scf: 5 -465.817121 -465.817121 -465.817121 0.000066 -2.186524 0.000657 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000661789 max |H_out - H_in| (eV) : 0.0006574628 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) = -465.8171 siesta: Atomic forces (eV/Ang): 1 0.277221 -0.489565 -0.015329 2 0.589580 0.134809 0.005051 3 -0.874471 0.326442 -0.020353 ---------------------------------------- Tot -0.007671 -0.028314 -0.030632 ---------------------------------------- Max 0.874471 Res 0.415564 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.874471 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.67 -1.94 -1.07 0.04 -0.02 0.91 (Free)E + p*V (eV/cell) -465.1625 Target enthalpy (eV/cell) -465.8171 siesta: Stress tensor (static) (eV/Ang**3): -0.002802 0.000365 -0.000039 0.000365 -0.000840 0.000017 -0.000041 0.000018 -0.000417 siesta: Pressure (static): 2.16755911 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002916 0.000568 -0.000013 0.000567 -0.001212 0.000026 -0.000015 0.000026 -0.000667 siesta: Pressure (total): 2.56076871 kBar siesta: Temp_ion = 581.660 K ==================================== Begin MD step = 5 ==================================== outcoor: Atomic coordinates (Ang): 0.00078581 -0.00178287 0.00155504 1 1 O 0.74077682 0.61558010 -0.00041966 2 2 H -0.75323565 0.58453060 -0.02425445 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: 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) = 100.000 107.960 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 = 5148 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.822505 -465.815584 -465.815584 0.005536 -2.206361 0.053481 scf: 2 -465.815190 -465.815505 -465.815505 0.002068 -2.239444 0.082159 scf: 3 -465.815719 -465.815664 -465.815664 0.001246 -2.219332 0.004454 scf: 4 -465.815667 -465.815666 -465.815666 0.000044 -2.219493 0.002451 scf: 5 -465.815667 -465.815667 -465.815667 0.000069 -2.219790 0.000667 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000685652 max |H_out - H_in| (eV) : 0.0006665344 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) = -465.8157 siesta: Atomic forces (eV/Ang): 1 0.357351 -0.381728 -0.021336 2 0.541476 0.056758 0.007843 3 -0.908865 0.305859 -0.026716 ---------------------------------------- Tot -0.010038 -0.019110 -0.040209 ---------------------------------------- Max 0.908865 Res 0.406974 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.908865 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.61 -1.71 -1.07 0.06 -0.07 1.07 (Free)E + p*V (eV/cell) -465.1862 Target enthalpy (eV/cell) -465.8157 siesta: Stress tensor (static) (eV/Ang**3): -0.002776 0.000473 -0.000055 0.000473 -0.000689 0.000022 -0.000057 0.000022 -0.000417 siesta: Pressure (static): 2.07290364 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002875 0.000666 -0.000041 0.000666 -0.001067 0.000035 -0.000043 0.000036 -0.000668 siesta: Pressure (total): 2.46218793 kBar siesta: Temp_ion = 576.057 K ==================================== Begin MD step = 6 ==================================== outcoor: Atomic coordinates (Ang): 0.00099863 -0.00225730 0.00194286 1 1 O 0.73727520 0.62309927 -0.00051950 2 2 H -0.75311530 0.58446723 -0.03033721 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: 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) = 100.000 107.960 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 = 5157 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.824488 -465.814152 -465.814152 0.005593 -2.238780 0.058254 scf: 2 -465.813675 -465.814061 -465.814061 0.002266 -2.274780 0.090906 scf: 3 -465.814305 -465.814240 -465.814240 0.001374 -2.252739 0.004488 scf: 4 -465.814242 -465.814241 -465.814241 0.000044 -2.252940 0.002485 scf: 5 -465.814243 -465.814242 -465.814242 0.000071 -2.253301 0.000685 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000707186 max |H_out - H_in| (eV) : 0.0006854927 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) = -465.8142 siesta: Atomic forces (eV/Ang): 1 0.427546 -0.255523 -0.028495 2 0.485153 -0.027808 0.011183 3 -0.924359 0.273262 -0.032175 ---------------------------------------- Tot -0.011660 -0.010069 -0.049487 ---------------------------------------- Max 0.924359 Res 0.396557 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.924359 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.46 -1.43 -1.07 0.07 -0.11 1.21 (Free)E + p*V (eV/cell) -465.2211 Target enthalpy (eV/cell) -465.8142 siesta: Stress tensor (static) (eV/Ang**3): -0.002698 0.000570 -0.000071 0.000570 -0.000507 0.000024 -0.000073 0.000024 -0.000418 siesta: Pressure (static): 1.93467501 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002786 0.000754 -0.000070 0.000753 -0.000890 0.000043 -0.000072 0.000043 -0.000669 siesta: Pressure (total): 2.32020994 kBar siesta: Temp_ion = 570.578 K ==================================== Begin MD step = 7 ==================================== outcoor: Atomic coordinates (Ang): 0.00122168 -0.00273785 0.00233000 1 1 O 0.73395763 0.63060788 -0.00061510 2 2 H -0.75334561 0.58450753 -0.03643217 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: 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) = 100.000 107.960 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 = 5159 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.826246 -465.812696 -465.812696 0.005646 -2.271391 0.062517 scf: 2 -465.812123 -465.812581 -465.812581 0.002445 -2.309972 0.098920 scf: 3 -465.812867 -465.812791 -465.812791 0.001491 -2.286210 0.004446 scf: 4 -465.812793 -465.812792 -465.812792 0.000045 -2.286444 0.002473 scf: 5 -465.812794 -465.812793 -465.812793 0.000073 -2.286860 0.000720 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000727731 max |H_out - H_in| (eV) : 0.0007199451 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) = -465.8128 siesta: Atomic forces (eV/Ang): 1 0.484837 -0.112395 -0.037547 2 0.422663 -0.117614 0.015030 3 -0.921334 0.228886 -0.036337 ---------------------------------------- Tot -0.013834 -0.001123 -0.058854 ---------------------------------------- Max 0.921334 Res 0.386491 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.921334 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.26 -1.09 -1.07 0.08 -0.16 1.32 (Free)E + p*V (eV/cell) -465.2652 Target enthalpy (eV/cell) -465.8128 siesta: Stress tensor (static) (eV/Ang**3): -0.002578 0.000653 -0.000085 0.000653 -0.000299 0.000024 -0.000087 0.000024 -0.000419 siesta: Pressure (static): 1.75998393 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002657 0.000827 -0.000098 0.000827 -0.000683 0.000047 -0.000100 0.000047 -0.000671 siesta: Pressure (total): 2.14185153 kBar siesta: Temp_ion = 564.978 K ==================================== Begin MD step = 8 ==================================== outcoor: Atomic coordinates (Ang): 0.00145635 -0.00322110 0.00271624 1 1 O 0.73080041 0.63807188 -0.00070500 2 2 H -0.75392545 0.58463466 -0.04254092 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: 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) = 100.000 107.960 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 = 5148 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.827623 -465.811135 -465.811135 0.005697 -2.304019 0.066179 scf: 2 -465.810470 -465.810996 -465.810996 0.002600 -2.344794 0.106018 scf: 3 -465.811323 -465.811236 -465.811236 0.001593 -2.319551 0.004336 scf: 4 -465.811238 -465.811237 -465.811237 0.000046 -2.319812 0.002420 scf: 5 -465.811239 -465.811238 -465.811238 0.000075 -2.320274 0.000746 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000748213 max |H_out - H_in| (eV) : 0.0007455693 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) = -465.8112 siesta: Atomic forces (eV/Ang): 1 0.528754 0.044583 -0.048470 2 0.355975 -0.211275 0.019307 3 -0.900191 0.173350 -0.038840 ---------------------------------------- Tot -0.015462 0.006657 -0.068003 ---------------------------------------- Max 0.900191 Res 0.379700 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.900191 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.99 -0.72 -1.08 0.08 -0.20 1.42 (Free)E + p*V (eV/cell) -465.3180 Target enthalpy (eV/cell) -465.8112 siesta: Stress tensor (static) (eV/Ang**3): -0.002418 0.000719 -0.000098 0.000719 -0.000067 0.000022 -0.000100 0.000022 -0.000420 siesta: Pressure (static): 1.55127875 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002491 0.000886 -0.000125 0.000885 -0.000449 0.000048 -0.000127 0.000049 -0.000673 siesta: Pressure (total): 1.92939855 kBar siesta: Temp_ion = 558.944 K ==================================== Begin MD step = 9 ==================================== outcoor: Atomic coordinates (Ang): 0.00170368 -0.00370328 0.00310132 1 1 O 0.72777823 0.64545572 -0.00078757 2 2 H -0.75484680 0.58482756 -0.04866440 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: 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) = 100.000 107.960 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 = 5156 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.828465 -465.809378 -465.809378 0.005743 -2.336487 0.069145 scf: 2 -465.808628 -465.809217 -465.809217 0.002728 -2.379010 0.112021 scf: 3 -465.809581 -465.809484 -465.809484 0.001679 -2.352565 0.004172 scf: 4 -465.809487 -465.809486 -465.809486 0.000046 -2.352846 0.002335 scf: 5 -465.809487 -465.809486 -465.809486 0.000077 -2.353345 0.000762 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000769218 max |H_out - H_in| (eV) : 0.0007618424 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) = -465.8095 siesta: Atomic forces (eV/Ang): 1 0.557694 0.213138 -0.061641 2 0.287744 -0.307150 0.023970 3 -0.861960 0.107623 -0.039323 ---------------------------------------- Tot -0.016522 0.013611 -0.076993 ---------------------------------------- Max 0.861960 Res 0.379190 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.861960 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.68 -0.31 -1.08 0.07 -0.24 1.48 (Free)E + p*V (eV/cell) -465.3777 Target enthalpy (eV/cell) -465.8095 siesta: Stress tensor (static) (eV/Ang**3): -0.002227 0.000767 -0.000108 0.000767 0.000185 0.000016 -0.000110 0.000016 -0.000420 siesta: Pressure (static): 1.31503237 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002297 0.000926 -0.000148 0.000926 -0.000191 0.000045 -0.000150 0.000045 -0.000674 siesta: Pressure (total): 1.68911367 kBar siesta: Temp_ion = 552.124 K ==================================== Begin MD step = 10 ==================================== outcoor: Atomic coordinates (Ang): 0.00196437 -0.00418035 0.00348492 1 1 O 0.72486521 0.65272304 -0.00086105 2 2 H -0.75609514 0.58506128 -0.05480281 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: 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) = 100.000 107.960 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 = 5160 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.828612 -465.807322 -465.807322 0.005784 -2.368610 0.071337 scf: 2 -465.806501 -465.807142 -465.807142 0.002825 -2.412395 0.116778 scf: 3 -465.807536 -465.807432 -465.807432 0.001746 -2.385053 0.003963 scf: 4 -465.807434 -465.807433 -465.807433 0.000047 -2.385347 0.002222 scf: 5 -465.807435 -465.807434 -465.807434 0.000079 -2.385875 0.000768 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000790960 max |H_out - H_in| (eV) : 0.0007684553 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) = -465.8074 siesta: Atomic forces (eV/Ang): 1 0.572288 0.390264 -0.077252 2 0.218588 -0.403542 0.028940 3 -0.808529 0.033082 -0.037612 ---------------------------------------- Tot -0.017653 0.019804 -0.085924 ---------------------------------------- Max 0.808529 Res 0.387797 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.808529 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.33 0.14 -1.08 0.06 -0.27 1.52 (Free)E + p*V (eV/cell) -465.4437 Target enthalpy (eV/cell) -465.8074 siesta: Stress tensor (static) (eV/Ang**3): -0.002006 0.000797 -0.000115 0.000797 0.000454 0.000006 -0.000117 0.000006 -0.000421 siesta: Pressure (static): 1.05343383 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002076 0.000950 -0.000169 0.000949 0.000088 0.000037 -0.000171 0.000037 -0.000676 siesta: Pressure (total): 1.42295126 kBar siesta: Temp_ion = 544.184 K ==================================== Begin MD step = 11 ==================================== outcoor: Atomic coordinates (Ang): 0.00223876 -0.00464808 0.00386667 1 1 O 0.72203511 0.65983728 -0.00092356 2 2 H -0.75765021 0.58530755 -0.06095548 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: 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) = 100.000 107.960 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 = 5160 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.827955 -465.804903 -465.804903 0.005820 -2.400206 0.072693 scf: 2 -465.804027 -465.804708 -465.804708 0.002887 -2.444730 0.120153 scf: 3 -465.805125 -465.805015 -465.805015 0.001792 -2.416822 0.003718 scf: 4 -465.805017 -465.805016 -465.805016 0.000048 -2.417122 0.002087 scf: 5 -465.805017 -465.805017 -465.805017 0.000081 -2.417670 0.000765 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000813554 max |H_out - H_in| (eV) : 0.0007652749 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) = -465.8050 siesta: Atomic forces (eV/Ang): 1 0.572260 0.572324 -0.095260 2 0.150856 -0.498730 0.034146 3 -0.741443 -0.048750 -0.033528 ---------------------------------------- Tot -0.018327 0.024844 -0.094642 ---------------------------------------- Max 0.741443 Res 0.406886 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.741443 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.94 0.61 -1.08 0.04 -0.30 1.53 (Free)E + p*V (eV/cell) -465.5142 Target enthalpy (eV/cell) -465.8050 siesta: Stress tensor (static) (eV/Ang**3): -0.001763 0.000808 -0.000119 0.000808 0.000735 -0.000008 -0.000120 -0.000008 -0.000420 siesta: Pressure (static): 0.77347879 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001835 0.000955 -0.000185 0.000955 0.000382 0.000023 -0.000187 0.000023 -0.000677 siesta: Pressure (total): 1.13768208 kBar siesta: Temp_ion = 534.844 K ==================================== Begin MD step = 12 ==================================== outcoor: Atomic coordinates (Ang): 0.00252685 -0.00510210 0.00424614 1 1 O 0.71926225 0.66676230 -0.00097310 2 2 H -0.75948657 0.58553533 -0.06712086 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: 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) = 100.000 107.960 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 = 5162 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.826408 -465.802068 -465.802068 0.005850 -2.431079 0.073161 scf: 2 -465.801165 -465.801868 -465.801868 0.002914 -2.475795 0.122029 scf: 3 -465.802293 -465.802179 -465.802179 0.001815 -2.447669 0.003446 scf: 4 -465.802182 -465.802181 -465.802181 0.000048 -2.447971 0.001936 scf: 5 -465.802182 -465.802181 -465.802181 0.000084 -2.448529 0.000752 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000836940 max |H_out - H_in| (eV) : 0.0007523455 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) = -465.8022 siesta: Atomic forces (eV/Ang): 1 0.558659 0.756315 -0.115186 2 0.085976 -0.591018 0.039513 3 -0.662915 -0.136258 -0.027047 ---------------------------------------- Tot -0.018280 0.029038 -0.102720 ---------------------------------------- Max 0.756315 Res 0.436449 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.756315 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.53 1.10 -1.08 0.01 -0.32 1.51 (Free)E + p*V (eV/cell) -465.5882 Target enthalpy (eV/cell) -465.8022 siesta: Stress tensor (static) (eV/Ang**3): -0.001499 0.000801 -0.000118 0.000801 0.001022 -0.000025 -0.000119 -0.000025 -0.000419 siesta: Pressure (static): 0.47908955 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001576 0.000942 -0.000196 0.000942 0.000685 0.000005 -0.000198 0.000005 -0.000676 siesta: Pressure (total): 0.83704156 kBar siesta: Temp_ion = 523.909 K ==================================== Begin MD step = 13 ==================================== outcoor: Atomic coordinates (Ang): 0.00282832 -0.00553801 0.00462286 1 1 O 0.71652200 0.67346312 -0.00100766 2 2 H -0.76157441 0.58571142 -0.07329651 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: 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) = 100.000 107.960 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 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 -465.823934 -465.798801 -465.798801 0.005874 -2.461036 0.072715 scf: 2 -465.797889 -465.798598 -465.798598 0.002902 -2.505386 0.122330 scf: 3 -465.799030 -465.798917 -465.798917 0.001815 -2.477399 0.003155 scf: 4 -465.798919 -465.798918 -465.798918 0.000049 -2.477697 0.001774 scf: 5 -465.798919 -465.798918 -465.798918 0.000086 -2.478257 0.000730 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000860883 max |H_out - H_in| (eV) : 0.0007303893 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) = -465.7989 siesta: Atomic forces (eV/Ang): 1 0.531276 0.938771 -0.137353 2 0.025241 -0.678896 0.044988 3 -0.575759 -0.227602 -0.018238 ---------------------------------------- Tot -0.019242 0.032272 -0.110603 ---------------------------------------- Max 0.938771 Res 0.474881 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.938771 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.11 1.59 -1.08 -0.03 -0.33 1.46 (Free)E + p*V (eV/cell) -465.6630 Target enthalpy (eV/cell) -465.7989 siesta: Stress tensor (static) (eV/Ang**3): -0.001232 0.000776 -0.000113 0.000776 0.001310 -0.000045 -0.000114 -0.000045 -0.000417 siesta: Pressure (static): 0.18102095 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001314 0.000911 -0.000202 0.000911 0.000993 -0.000018 -0.000204 -0.000018 -0.000674 siesta: Pressure (total): 0.53165483 kBar siesta: Temp_ion = 511.306 K ==================================== Begin MD step = 14 ==================================== outcoor: Atomic coordinates (Ang): 0.00314252 -0.00595143 0.00499628 1 1 O 0.71379133 0.67990638 -0.00102515 2 2 H -0.76388068 0.58580116 -0.07947908 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: 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) = 100.000 107.960 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 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 -465.820558 -465.795135 -465.795135 0.005891 -2.489876 0.071339 scf: 2 -465.794227 -465.794922 -465.794922 0.002851 -2.533297 0.120993 scf: 3 -465.795351 -465.795240 -465.795240 0.001789 -2.505813 0.003006 scf: 4 -465.795242 -465.795241 -465.795241 0.000050 -2.506101 0.001746 scf: 5 -465.795242 -465.795242 -465.795242 0.000088 -2.506652 0.000700 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000884347 max |H_out - H_in| (eV) : 0.0006997261 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) = -465.7952 siesta: Atomic forces (eV/Ang): 1 0.492001 1.116680 -0.161843 2 -0.030291 -0.760960 0.050512 3 -0.481563 -0.321035 -0.007178 ---------------------------------------- Tot -0.019853 0.034685 -0.118509 ---------------------------------------- Max 1.116680 Res 0.519912 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.116680 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.68 2.08 -1.08 -0.08 -0.33 1.38 (Free)E + p*V (eV/cell) -465.7378 Target enthalpy (eV/cell) -465.7952 siesta: Stress tensor (static) (eV/Ang**3): -0.000959 0.000734 -0.000103 0.000734 0.001593 -0.000070 -0.000105 -0.000070 -0.000414 siesta: Pressure (static): -0.11733489 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001048 0.000864 -0.000202 0.000863 0.001299 -0.000047 -0.000204 -0.000047 -0.000672 siesta: Pressure (total): 0.22486389 kBar siesta: Temp_ion = 497.089 K ==================================== Begin MD step = 15 ==================================== outcoor: Atomic coordinates (Ang): 0.00346850 -0.00633812 0.00536583 1 1 O 0.71104917 0.68606096 -0.00102348 2 2 H -0.76636963 0.58576911 -0.08566438 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: 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) = 100.000 107.960 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 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 = 5154 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.816314 -465.791102 -465.791102 0.005900 -2.517391 0.069033 scf: 2 -465.790246 -465.790909 -465.790909 0.002759 -2.559326 0.117979 scf: 3 -465.791306 -465.791201 -465.791201 0.001738 -2.532710 0.002962 scf: 4 -465.791202 -465.791202 -465.791202 0.000051 -2.532983 0.001759 scf: 5 -465.791203 -465.791202 -465.791202 0.000091 -2.533516 0.000662 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000907306 max |H_out - H_in| (eV) : 0.0006619509 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) = -465.7912 siesta: Atomic forces (eV/Ang): 1 0.441830 1.287286 -0.188179 2 -0.079310 -0.835948 0.056041 3 -0.383245 -0.414763 0.005803 ---------------------------------------- Tot -0.020724 0.036575 -0.126335 ---------------------------------------- Max 1.287286 Res 0.569103 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.287286 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.26 2.56 -1.07 -0.13 -0.32 1.28 (Free)E + p*V (eV/cell) -465.8105 Target enthalpy (eV/cell) -465.7912 siesta: Stress tensor (static) (eV/Ang**3): -0.000692 0.000676 -0.000090 0.000676 0.001866 -0.000097 -0.000092 -0.000097 -0.000410 siesta: Pressure (static): -0.40809477 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000787 0.000799 -0.000197 0.000799 0.001596 -0.000081 -0.000199 -0.000081 -0.000669 siesta: Pressure (total): -0.07541061 kBar siesta: Temp_ion = 481.452 K ==================================== Begin MD step = 16 ==================================== outcoor: Atomic coordinates (Ang): 0.00380505 -0.00669398 0.00573087 1 1 O 0.70827692 0.69189841 -0.00100055 2 2 H -0.76900398 0.58557972 -0.09184747 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: 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) = 100.000 107.960 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 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 -465.811301 -465.786787 -465.786787 0.005905 -2.543370 0.065815 scf: 2 -465.785995 -465.786608 -465.786608 0.002629 -2.583279 0.113293 scf: 3 -465.786974 -465.786877 -465.786877 0.001662 -2.557886 0.002915 scf: 4 -465.786878 -465.786878 -465.786878 0.000051 -2.558141 0.001769 scf: 5 -465.786879 -465.786878 -465.786878 0.000093 -2.558646 0.000618 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000928756 max |H_out - H_in| (eV) : 0.0006183721 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) = -465.7869 siesta: Atomic forces (eV/Ang): 1 0.383104 1.447635 -0.215601 2 -0.121575 -0.902798 0.061472 3 -0.282922 -0.507135 0.020484 ---------------------------------------- Tot -0.021394 0.037702 -0.133645 ---------------------------------------- Max 1.447635 Res 0.620050 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.447635 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.85 3.01 -1.06 -0.19 -0.30 1.16 (Free)E + p*V (eV/cell) -465.8802 Target enthalpy (eV/cell) -465.7869 siesta: Stress tensor (static) (eV/Ang**3): -0.000431 0.000605 -0.000074 0.000605 0.002124 -0.000127 -0.000076 -0.000127 -0.000406 siesta: Pressure (static): -0.68729157 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000533 0.000721 -0.000187 0.000721 0.001880 -0.000118 -0.000189 -0.000118 -0.000664 siesta: Pressure (total): -0.36507305 kBar siesta: Temp_ion = 464.721 K ==================================== Begin MD step = 17 ==================================== outcoor: Atomic coordinates (Ang): 0.00415079 -0.00701517 0.00609075 1 1 O 0.70545855 0.69739337 -0.00095429 2 2 H -0.77174566 0.58519793 -0.09802279 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: 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) = 100.000 107.960 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 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 -465.805658 -465.782304 -465.782304 0.005902 -2.567614 0.061722 scf: 2 -465.781591 -465.782138 -465.782138 0.002460 -2.604980 0.106968 scf: 3 -465.782470 -465.782384 -465.782384 0.001560 -2.581151 0.002864 scf: 4 -465.782385 -465.782385 -465.782385 0.000052 -2.581384 0.001776 scf: 5 -465.782386 -465.782385 -465.782385 0.000095 -2.581854 0.000571 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000947792 max |H_out - H_in| (eV) : 0.0005705775 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) = -465.7824 siesta: Atomic forces (eV/Ang): 1 0.316990 1.595820 -0.244320 2 -0.156118 -0.960644 0.066821 3 -0.182932 -0.596518 0.036395 ---------------------------------------- Tot -0.022060 0.038658 -0.141104 ---------------------------------------- Max 1.595820 Res 0.670747 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.595820 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.47 3.44 -1.06 -0.25 -0.28 1.01 (Free)E + p*V (eV/cell) -465.9455 Target enthalpy (eV/cell) -465.7824 siesta: Stress tensor (static) (eV/Ang**3): -0.000185 0.000523 -0.000055 0.000523 0.002364 -0.000158 -0.000056 -0.000158 -0.000402 siesta: Pressure (static): -0.94922559 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000293 0.000631 -0.000173 0.000631 0.002147 -0.000158 -0.000175 -0.000158 -0.000659 siesta: Pressure (total): -0.63820445 kBar siesta: Temp_ion = 447.340 K ==================================== Begin MD step = 18 ==================================== outcoor: Atomic coordinates (Ang): 0.00450411 -0.00729815 0.00644477 1 1 O 0.70258095 0.70252389 -0.00088269 2 2 H -0.77455674 0.58458985 -0.10418430 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: 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) = 100.000 107.960 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: 12 3 11: 25 1: 6 13: 20 4 10: 25 7: 25 12: 20 5 10: 25 7: 25 1: 11 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 -465.799542 -465.777779 -465.777779 0.005893 -2.589914 0.056799 scf: 2 -465.777167 -465.777637 -465.777637 0.002254 -2.624252 0.099058 scf: 3 -465.777921 -465.777848 -465.777848 0.001435 -2.602313 0.002811 scf: 4 -465.777849 -465.777848 -465.777848 0.000052 -2.602521 0.001779 scf: 5 -465.777849 -465.777849 -465.777849 0.000096 -2.602948 0.000520 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000963363 max |H_out - H_in| (eV) : 0.0005203030 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 0.244244 1.730244 -0.274173 2 -0.182636 -1.008848 0.072004 3 -0.084690 -0.681752 0.053367 ---------------------------------------- Tot -0.023082 0.039645 -0.148802 ---------------------------------------- Max 1.730244 Res 0.719544 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.730244 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.11 3.83 -1.04 -0.32 -0.25 0.85 (Free)E + p*V (eV/cell) -466.0066 Target enthalpy (eV/cell) -465.7778 siesta: Stress tensor (static) (eV/Ang**3): 0.000047 0.000429 -0.000032 0.000429 0.002583 -0.000191 -0.000033 -0.000191 -0.000394 siesta: Pressure (static): -1.19398292 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000066 0.000527 -0.000153 0.000527 0.002392 -0.000202 -0.000154 -0.000202 -0.000651 siesta: Pressure (total): -0.89459372 kBar siesta: Temp_ion = 429.838 K ==================================== Begin MD step = 19 ==================================== outcoor: Atomic coordinates (Ang): 0.00486329 -0.00753969 0.00679223 1 1 O 0.69963406 0.70727168 -0.00078377 2 2 H -0.77739994 0.58372313 -0.11032556 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: 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) = 100.000 107.960 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: 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 = 5141 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.793155 -465.773378 -465.773378 0.005878 -2.610080 0.051107 scf: 2 -465.772876 -465.773261 -465.773261 0.002014 -2.640942 0.089660 scf: 3 -465.773495 -465.773435 -465.773435 0.001287 -2.621195 0.002754 scf: 4 -465.773436 -465.773435 -465.773435 0.000053 -2.621374 0.001778 scf: 5 -465.773436 -465.773436 -465.773436 0.000097 -2.621749 0.000469 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000974537 max |H_out - H_in| (eV) : 0.0004688341 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 0.167116 1.848366 -0.304309 2 -0.200929 -1.046859 0.077013 3 0.009704 -0.761478 0.070813 ---------------------------------------- Tot -0.024108 0.040029 -0.156483 ---------------------------------------- Max 1.848366 Res 0.764792 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.848366 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.23 4.18 -1.03 -0.40 -0.21 0.67 (Free)E + p*V (eV/cell) -466.0612 Target enthalpy (eV/cell) -465.7734 siesta: Stress tensor (static) (eV/Ang**3): 0.000259 0.000328 -0.000007 0.000328 0.002774 -0.000226 -0.000008 -0.000226 -0.000387 siesta: Pressure (static): -1.41337462 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000141 0.000416 -0.000129 0.000416 0.002608 -0.000248 -0.000130 -0.000248 -0.000641 siesta: Pressure (total): -1.12569938 kBar siesta: Temp_ion = 412.798 K ==================================== Begin MD step = 20 ==================================== outcoor: Atomic coordinates (Ang): 0.00522646 -0.00773696 0.00713241 1 1 O 0.69661095 0.71162233 -0.00065564 2 2 H -0.78023947 0.58256753 -0.11643997 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: 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) = 100.000 107.960 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: 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 = 5133 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.786693 -465.769250 -465.769250 0.005859 -2.627921 0.044728 scf: 2 -465.768862 -465.769160 -465.769160 0.001744 -2.654910 0.078906 scf: 3 -465.769342 -465.769295 -465.769295 0.001118 -2.637624 0.002694 scf: 4 -465.769296 -465.769296 -465.769296 0.000053 -2.637772 0.001772 scf: 5 -465.769296 -465.769296 -465.769296 0.000098 -2.638089 0.000418 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000980020 max |H_out - H_in| (eV) : 0.0004175824 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) = -465.7693 siesta: Atomic forces (eV/Ang): 1 0.086676 1.948808 -0.334338 2 -0.210727 -1.074325 0.081824 3 0.099157 -0.834697 0.088436 ---------------------------------------- Tot -0.024894 0.039786 -0.164078 ---------------------------------------- Max 1.948808 Res 0.805315 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.948808 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.52 4.47 -1.01 -0.47 -0.17 0.47 (Free)E + p*V (eV/cell) -466.1091 Target enthalpy (eV/cell) -465.7693 siesta: Stress tensor (static) (eV/Ang**3): 0.000449 0.000220 0.000020 0.000220 0.002936 -0.000260 0.000019 -0.000260 -0.000379 siesta: Pressure (static): -1.60544029 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000327 0.000296 -0.000102 0.000296 0.002792 -0.000295 -0.000103 -0.000295 -0.000631 siesta: Pressure (total): -1.32916947 kBar siesta: Temp_ion = 396.830 K siesta: Program's energy decomposition (eV): siesta: Ebs = -102.634166 siesta: Eions = 815.854478 siesta: Ena = 174.892324 siesta: Ekin = 349.711175 siesta: Enl = -60.959680 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -1.911074 siesta: DUscf = 0.725809 siesta: DUext = 0.000000 siesta: Exc = -112.373371 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.102584 siesta: Eharris = -465.666712 siesta: Etot = -465.666712 siesta: FreeEng = -465.666712 siesta: Final energy (eV): siesta: Band Struct. = -102.634166 siesta: Kinetic = 349.711175 siesta: Hartree = 411.788122 siesta: Edftu = 0.000000 siesta: Eso = 0.000000 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -112.373371 siesta: Ion-electron = -1128.692329 siesta: Ion-ion = 13.797108 siesta: Ekinion = 0.102584 siesta: Total = -465.666712 siesta: Fermi = -2.638089 siesta: Atomic forces (eV/Ang): siesta: 1 0.086676 1.948808 -0.334338 siesta: 2 -0.210727 -1.074325 0.081824 siesta: 3 0.099157 -0.834697 0.088436 siesta: ---------------------------------------- siesta: Tot -0.024894 0.039786 -0.164078 siesta: Stress tensor (static) (eV/Ang**3): siesta: 0.000449 0.000220 0.000020 siesta: 0.000220 0.002936 -0.000260 siesta: 0.000019 -0.000260 -0.000379 siesta: Cell volume = 409.600000 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: -0.00001091 0.00000261 Ry/Bohr**3 siesta: -0.00100203 0.00023986 eV/Ang**3 siesta: -1.60544029 0.38430011 kBar (Free)E+ p_basis*V_orbitals = -465.184129 (Free)Eharris+ p_basis*V_orbitals = -465.184129 siesta: Electric dipole (a.u.) = -0.042630 0.591839 -0.059918 siesta: Electric dipole (Debye) = -0.108354 1.504305 -0.152297 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 23:12:45 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 23:12:46 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input reinit: Dumped input in INPUT_TMP.98208 ************************** Dump of input data file **************************** SystemName Water molecule -- md verlet 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 Verlet MD.InitialTemperature 600 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 verlet 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 WARNING: h2o.VERLET_RESTART not found--reading only XV file and moving back 1 time step using Euler siesta: Atomic coordinates (Bohr) and species siesta: 0.00988 -0.01458 0.01347 1 1 siesta: 1.31633 1.34439 -0.00121 2 2 siesta: -1.47440 1.10059 -0.22001 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 = Verlet 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: Perform a MD quench = F 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): 0.00522750 -0.00771363 0.00712840 1 1 O 0.69657098 0.71141855 -0.00064012 2 2 H -0.78022066 0.58240920 -0.11642319 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: 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 = 5133 stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -82.264876 siesta: Eions = 815.854478 siesta: Ena = 174.893053 siesta: Ekin = 371.577802 siesta: Enl = -66.805890 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -14.792749 siesta: DUscf = 1.911589 siesta: DUext = 0.000000 siesta: Exc = -115.961161 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -467.439257 siesta: Etot = -465.031834 siesta: FreeEng = -465.031834 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -467.439257 -465.031834 -465.031834 1.369148 -4.721235 6.832340 timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.51 scf: 2 -466.126578 -465.691169 -465.691169 0.055536 -3.619916 2.524245 scf: 3 -465.778310 -465.765100 -465.765100 0.023489 -2.942223 0.377120 scf: 4 -465.770671 -465.768050 -465.768050 0.011237 -2.860531 0.279514 scf: 5 -465.770185 -465.769517 -465.769517 0.023829 -2.632443 0.051459 scf: 6 -465.769763 -465.769654 -465.769654 0.001677 -2.627348 0.032581 scf: 7 -465.769727 -465.769693 -465.769693 0.001027 -2.627075 0.017074 scf: 8 -465.769713 -465.769704 -465.769704 0.000590 -2.629402 0.011344 scf: 9 -465.769708 -465.769706 -465.769706 0.000518 -2.633348 0.004456 scf: 10 -465.769706 -465.769706 -465.769706 0.000094 -2.635292 0.002214 scf: 11 -465.769707 -465.769706 -465.769706 0.000023 -2.636738 0.001692 scf: 12 -465.769707 -465.769706 -465.769706 0.000020 -2.637047 0.000980 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000198530 max |H_out - H_in| (eV) : 0.0009803347 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) = -465.7697 siesta: E_KS - E_eggbox = -465.7697 siesta: Atomic forces (eV/Ang): 1 0.085359 1.939331 -0.333528 2 -0.205938 -1.068491 0.081347 3 0.095667 -0.831304 0.088205 ---------------------------------------- Tot -0.024911 0.039535 -0.163976 ---------------------------------------- Max 1.939331 Res 0.801265 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.939331 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.50 4.48 -1.01 -0.49 -0.16 0.45 (Free)E + p*V (eV/cell) -466.1080 Target enthalpy (eV/cell) -465.7697 siesta: Stress tensor (static) (eV/Ang**3): 0.000434 0.000216 0.000019 0.000216 0.002919 -0.000259 0.000019 -0.000259 -0.000379 siesta: Pressure (static): -1.58880755 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000310 0.000280 -0.000100 0.000280 0.002795 -0.000308 -0.000100 -0.000308 -0.000628 siesta: Pressure (total): -1.32322336 kBar siesta: Temp_ion = 396.830 K ==================================== Begin MD step = 2 ==================================== outcoor: Atomic coordinates (Ang): 0.00559273 -0.00786435 0.00746058 1 1 O 0.69346884 0.71536274 -0.00048103 2 2 H -0.78302323 0.58093758 -0.12250409 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: 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) = 100.000 107.960 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: 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 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.780804 -465.765983 -465.765983 0.005855 -2.641986 0.037703 scf: 2 -465.765704 -465.765920 -465.765920 0.001429 -2.664523 0.066994 scf: 3 -465.766051 -465.766017 -465.766017 0.000922 -2.650051 0.002585 scf: 4 -465.766018 -465.766018 -465.766018 0.000053 -2.650149 0.001774 scf: 5 -465.766019 -465.766018 -465.766018 0.000098 -2.650379 0.000383 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000983573 max |H_out - H_in| (eV) : 0.0003832012 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) = -465.7660 siesta: Atomic forces (eV/Ang): 1 0.002634 2.022374 -0.363266 2 -0.207316 -1.085304 0.086256 3 0.178986 -0.897309 0.105279 ---------------------------------------- Tot -0.025697 0.039761 -0.171730 ---------------------------------------- Max 2.022374 Res 0.836564 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.022374 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.77 4.69 -0.99 -0.55 -0.12 0.27 (Free)E + p*V (eV/cell) -466.1465 Target enthalpy (eV/cell) -465.7660 siesta: Stress tensor (static) (eV/Ang**3): 0.000602 0.000103 0.000047 0.000102 0.003052 -0.000293 0.000046 -0.000293 -0.000370 siesta: Pressure (static): -1.75381269 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000478 0.000166 -0.000073 0.000166 0.002928 -0.000342 -0.000074 -0.000342 -0.000619 siesta: Pressure (total): -1.48822850 kBar siesta: Temp_ion = 382.582 K ==================================== Begin MD step = 3 ==================================== outcoor: Atomic coordinates (Ang): 0.00595803 -0.00796664 0.00778406 1 1 O 0.69028804 0.71889520 -0.00028922 2 2 H -0.78575790 0.57912556 -0.12854505 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: 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) = 100.000 107.960 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: 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 = 5135 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.774824 -465.762869 -465.762869 0.005807 -2.654538 0.030291 scf: 2 -465.762691 -465.762830 -465.762830 0.001129 -2.672812 0.054010 scf: 3 -465.762916 -465.762894 -465.762894 0.000729 -2.661122 0.002538 scf: 4 -465.762895 -465.762894 -465.762894 0.000053 -2.661197 0.001733 scf: 5 -465.762895 -465.762895 -465.762895 0.000096 -2.661379 0.000380 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000963897 max |H_out - H_in| (eV) : 0.0003802018 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) = -465.7629 siesta: Atomic forces (eV/Ang): 1 -0.081429 2.085796 -0.392353 2 -0.199878 -1.091016 0.090576 3 0.254160 -0.955127 0.122050 ---------------------------------------- Tot -0.027147 0.039653 -0.179726 ---------------------------------------- Max 2.085796 Res 0.865470 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.085796 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.98 4.87 -0.97 -0.62 -0.07 0.06 (Free)E + p*V (eV/cell) -466.1791 Target enthalpy (eV/cell) -465.7629 siesta: Stress tensor (static) (eV/Ang**3): 0.000737 -0.000016 0.000075 -0.000016 0.003151 -0.000326 0.000074 -0.000326 -0.000360 siesta: Pressure (static): -1.88404385 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000611 0.000035 -0.000041 0.000035 0.003043 -0.000389 -0.000042 -0.000389 -0.000606 siesta: Pressure (total): -1.62799507 kBar siesta: Temp_ion = 370.519 K ==================================== Begin MD step = 4 ==================================== outcoor: Atomic coordinates (Ang): 0.00632138 -0.00801898 0.00809814 1 1 O 0.68703142 0.72201377 -0.00006305 2 2 H -0.78839614 0.57695119 -0.13453970 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: 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) = 100.000 107.960 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: 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 = 5136 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.769327 -465.760436 -465.760436 0.005777 -2.664480 0.022417 scf: 2 -465.760340 -465.760417 -465.760417 0.000831 -2.678021 0.040226 scf: 3 -465.760465 -465.760453 -465.760453 0.000534 -2.669398 0.002392 scf: 4 -465.760454 -465.760453 -465.760453 0.000052 -2.669429 0.001680 scf: 5 -465.760454 -465.760454 -465.760454 0.000093 -2.669534 0.000377 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000927473 max |H_out - H_in| (eV) : 0.0003766835 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) = -465.7605 siesta: Atomic forces (eV/Ang): 1 -0.165410 2.129459 -0.420043 2 -0.184118 -1.085775 0.094632 3 0.321210 -1.004325 0.138049 ---------------------------------------- Tot -0.028318 0.039359 -0.187362 ---------------------------------------- Max 2.129459 Res 0.887635 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.129459 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.15 5.00 -0.95 -0.70 -0.01 -0.16 (Free)E + p*V (eV/cell) -466.2038 Target enthalpy (eV/cell) -465.7605 siesta: Stress tensor (static) (eV/Ang**3): 0.000845 -0.000136 0.000103 -0.000136 0.003216 -0.000357 0.000101 -0.000357 -0.000350 siesta: Pressure (static): -1.98208068 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000720 -0.000099 -0.000008 -0.000099 0.003119 -0.000436 -0.000009 -0.000436 -0.000592 siesta: Pressure (total): -1.73410538 kBar siesta: Temp_ion = 361.109 K ==================================== Begin MD step = 5 ==================================== outcoor: Atomic coordinates (Ang): 0.00668077 -0.00802032 0.00840216 1 1 O 0.68370495 0.72472043 0.00019902 2 2 H -0.79091253 0.57439581 -0.14048198 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: 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) = 100.000 107.960 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 = 5131 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.764464 -465.758782 -465.758782 0.005745 -2.671563 0.014858 scf: 2 -465.758748 -465.758778 -465.758778 0.000579 -2.680189 0.025802 scf: 3 -465.758799 -465.758794 -465.758794 0.000331 -2.674774 0.002213 scf: 4 -465.758794 -465.758794 -465.758794 0.000049 -2.674749 0.001550 scf: 5 -465.758795 -465.758794 -465.758794 0.000083 -2.674766 0.000371 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000827890 max |H_out - H_in| (eV) : 0.0003710915 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) = -465.7588 siesta: Atomic forces (eV/Ang): 1 -0.248805 2.153510 -0.446209 2 -0.159365 -1.069405 0.098435 3 0.379227 -1.044491 0.152970 ---------------------------------------- Tot -0.028943 0.039614 -0.194804 ---------------------------------------- Max 2.153510 Res 0.902804 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.153510 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.28 5.06 -0.92 -0.77 0.04 -0.38 (Free)E + p*V (eV/cell) -466.2198 Target enthalpy (eV/cell) -465.7588 siesta: Stress tensor (static) (eV/Ang**3): 0.000921 -0.000259 0.000129 -0.000259 0.003247 -0.000386 0.000128 -0.000386 -0.000340 siesta: Pressure (static): -2.04494868 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000796 -0.000236 0.000025 -0.000236 0.003157 -0.000480 0.000024 -0.000480 -0.000577 siesta: Pressure (total): -1.80327115 kBar siesta: Temp_ion = 354.716 K ==================================== Begin MD step = 6 ==================================== outcoor: Atomic coordinates (Ang): 0.00703420 -0.00797009 0.00869550 1 1 O 0.68031802 0.72702139 0.00049843 2 2 H -0.79328506 0.57144419 -0.14636624 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: 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) = 100.000 107.960 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 -465.760349 -465.757967 -465.757967 0.005712 -2.675708 0.010053 scf: 2 -465.757972 -465.757977 -465.757977 0.000562 -2.679296 0.010948 scf: 3 -465.757983 -465.757981 -465.757981 0.000218 -2.677167 0.001650 scf: 4 -465.757981 -465.757981 -465.757981 0.000035 -2.677074 0.001138 scf: 5 -465.757981 -465.757981 -465.757981 0.000052 -2.677020 0.000341 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000515139 max |H_out - H_in| (eV) : 0.0003408861 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) = -465.7580 siesta: Atomic forces (eV/Ang): 1 -0.331172 2.156705 -0.470740 2 -0.126950 -1.042201 0.101920 3 0.427411 -1.075341 0.166664 ---------------------------------------- Tot -0.030711 0.039163 -0.202155 ---------------------------------------- Max 2.156705 Res 0.910564 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.156705 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.35 5.05 -0.90 -0.84 0.09 -0.60 (Free)E + p*V (eV/cell) -466.2271 Target enthalpy (eV/cell) -465.7580 siesta: Stress tensor (static) (eV/Ang**3): 0.000969 -0.000382 0.000154 -0.000382 0.003241 -0.000413 0.000153 -0.000413 -0.000329 siesta: Pressure (static): -2.07224449 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000846 -0.000372 0.000057 -0.000373 0.003152 -0.000522 0.000056 -0.000522 -0.000562 siesta: Pressure (total): -1.83484591 kBar siesta: Temp_ion = 351.583 K ==================================== Begin MD step = 7 ==================================== outcoor: Atomic coordinates (Ang): 0.00737969 -0.00786822 0.00897757 1 1 O 0.67688293 0.72892697 0.00083651 2 2 H -0.79549544 0.56808461 -0.15218726 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: 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) = 100.000 107.960 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 = 5107 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.757083 -465.758033 -465.758033 0.005681 -2.676866 0.010052 scf: 2 -465.758039 -465.758039 -465.758039 0.000542 -2.675360 0.006013 scf: 3 -465.758042 -465.758041 -465.758041 0.000169 -2.676196 0.001181 scf: 4 -465.758041 -465.758041 -465.758041 0.000021 -2.676268 0.000841 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000205560 max |H_out - H_in| (eV) : 0.0008407716 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) = -465.7580 siesta: Atomic forces (eV/Ang): 1 -0.409533 2.138843 -0.492447 2 -0.086969 -1.004243 0.105501 3 0.466050 -1.096827 0.178280 ---------------------------------------- Tot -0.030452 0.037773 -0.208666 ---------------------------------------- Max 2.138843 Res 0.910682 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.138843 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.38 4.97 -0.88 -0.90 0.13 -0.81 (Free)E + p*V (eV/cell) -466.2248 Target enthalpy (eV/cell) -465.7580 siesta: Stress tensor (static) (eV/Ang**3): 0.000981 -0.000502 0.000176 -0.000503 0.003198 -0.000436 0.000173 -0.000435 -0.000320 siesta: Pressure (static): -2.06096253 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000861 -0.000505 0.000087 -0.000506 0.003105 -0.000560 0.000084 -0.000560 -0.000548 siesta: Pressure (total): -1.82566041 kBar siesta: Temp_ion = 351.835 K ==================================== Begin MD step = 8 ==================================== outcoor: Atomic coordinates (Ang): 0.00771538 -0.00771512 0.00924784 1 1 O 0.67341485 0.73045158 0.00121461 2 2 H -0.79752901 0.56430894 -0.15794065 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: 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) = 100.000 107.960 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 = 5099 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.754697 -465.758960 -465.758960 0.005614 -2.675017 0.011672 scf: 2 -465.758943 -465.758960 -465.758960 0.000641 -2.668420 0.019340 scf: 3 -465.758973 -465.758970 -465.758970 0.000360 -2.672491 0.002014 scf: 4 -465.758970 -465.758970 -465.758970 0.000045 -2.672540 0.001401 scf: 5 -465.758970 -465.758970 -465.758970 0.000073 -2.672556 0.000353 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000734859 max |H_out - H_in| (eV) : 0.0003526076 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) = -465.7590 siesta: Atomic forces (eV/Ang): 1 -0.485248 2.100666 -0.512272 2 -0.039845 -0.956079 0.108094 3 0.494085 -1.108416 0.189496 ---------------------------------------- Tot -0.031007 0.036171 -0.214682 ---------------------------------------- Max 2.100666 Res 0.903491 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.100666 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.36 4.83 -0.85 -0.95 0.18 -1.02 (Free)E + p*V (eV/cell) -466.2141 Target enthalpy (eV/cell) -465.7590 siesta: Stress tensor (static) (eV/Ang**3): 0.000965 -0.000619 0.000195 -0.000619 0.003119 -0.000455 0.000194 -0.000455 -0.000310 siesta: Pressure (static): -2.01595119 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000849 -0.000634 0.000115 -0.000634 0.003018 -0.000594 0.000114 -0.000594 -0.000533 siesta: Pressure (total): -1.78048075 kBar siesta: Temp_ion = 355.436 K ==================================== Begin MD step = 9 ==================================== outcoor: Atomic coordinates (Ang): 0.00803945 -0.00751172 0.00950584 1 1 O 0.66993165 0.73161348 0.00163372 2 2 H -0.79937514 0.56011276 -0.16362215 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: 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) = 100.000 107.960 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 = 5093 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.753205 -465.760706 -465.760706 0.005610 -2.670056 0.018970 scf: 2 -465.760644 -465.760695 -465.760695 0.000972 -2.658784 0.032965 scf: 3 -465.760728 -465.760720 -465.760720 0.000579 -2.665911 0.002247 scf: 4 -465.760721 -465.760720 -465.760720 0.000050 -2.665896 0.001584 scf: 5 -465.760721 -465.760721 -465.760721 0.000088 -2.665823 0.000358 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000879326 max |H_out - H_in| (eV) : 0.0003575688 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) = -465.7607 siesta: Atomic forces (eV/Ang): 1 -0.556615 2.043030 -0.529167 2 0.013924 -0.897853 0.110719 3 0.511365 -1.110715 0.198123 ---------------------------------------- Tot -0.031326 0.034461 -0.220325 ---------------------------------------- Max 2.043030 Res 0.889247 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.043030 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.29 4.63 -0.83 -1.00 0.22 -1.21 (Free)E + p*V (eV/cell) -466.1949 Target enthalpy (eV/cell) -465.7607 siesta: Stress tensor (static) (eV/Ang**3): 0.000919 -0.000732 0.000210 -0.000732 0.003008 -0.000470 0.000209 -0.000470 -0.000301 siesta: Pressure (static): -1.93632173 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000807 -0.000758 0.000139 -0.000758 0.002891 -0.000624 0.000138 -0.000624 -0.000518 siesta: Pressure (total): -1.69844067 kBar siesta: Temp_ion = 362.224 K ==================================== Begin MD step = 10 ==================================== outcoor: Atomic coordinates (Ang): 0.00835019 -0.00725939 0.00975117 1 1 O 0.66645374 0.73243476 0.00209483 2 2 H -0.80102728 0.55549522 -0.16922850 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: 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) = 100.000 107.960 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 = 5101 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.752595 -465.763205 -465.763205 0.005574 -2.662237 0.026902 scf: 2 -465.763070 -465.763176 -465.763176 0.001307 -2.646130 0.047025 scf: 3 -465.763242 -465.763225 -465.763225 0.000795 -2.656398 0.002435 scf: 4 -465.763226 -465.763226 -465.763226 0.000051 -2.656333 0.001638 scf: 5 -465.763226 -465.763226 -465.763226 0.000092 -2.656178 0.000357 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000923641 max |H_out - H_in| (eV) : 0.0003566734 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) = -465.7632 siesta: Atomic forces (eV/Ang): 1 -0.623931 1.965534 -0.542832 2 0.073970 -0.830063 0.113077 3 0.517897 -1.103604 0.204606 ---------------------------------------- Tot -0.032064 0.031867 -0.225150 ---------------------------------------- Max 1.965534 Res 0.868112 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.965534 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.17 4.37 -0.81 -1.04 0.25 -1.41 (Free)E + p*V (eV/cell) -466.1665 Target enthalpy (eV/cell) -465.7632 siesta: Stress tensor (static) (eV/Ang**3): 0.000839 -0.000842 0.000221 -0.000842 0.002862 -0.000481 0.000220 -0.000481 -0.000294 siesta: Pressure (static): -1.81973287 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000732 -0.000877 0.000160 -0.000877 0.002726 -0.000648 0.000158 -0.000649 -0.000505 siesta: Pressure (total): -1.57730944 kBar siesta: Temp_ion = 371.921 K ==================================== Begin MD step = 11 ==================================== outcoor: Atomic coordinates (Ang): 0.00864599 -0.00696000 0.00998350 1 1 O 0.66300388 0.73294114 0.00259884 2 2 H -0.80248295 0.55045901 -0.17475722 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: 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) = 100.000 107.960 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 = 5094 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.752825 -465.766359 -465.766359 0.005537 -2.651523 0.034507 scf: 2 -465.766133 -465.766309 -465.766309 0.001623 -2.630803 0.060277 scf: 3 -465.766416 -465.766389 -465.766389 0.000996 -2.644045 0.002529 scf: 4 -465.766390 -465.766389 -465.766389 0.000050 -2.643939 0.001652 scf: 5 -465.766390 -465.766390 -465.766390 0.000093 -2.643710 0.000358 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000932700 max |H_out - H_in| (eV) : 0.0003581336 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) = -465.7664 siesta: Atomic forces (eV/Ang): 1 -0.685280 1.870618 -0.553041 2 0.139091 -0.753585 0.115098 3 0.513484 -1.087257 0.208667 ---------------------------------------- Tot -0.032705 0.029775 -0.229276 ---------------------------------------- Max 1.870618 Res 0.840932 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.870618 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.01 4.05 -0.79 -1.07 0.28 -1.58 (Free)E + p*V (eV/cell) -466.1306 Target enthalpy (eV/cell) -465.7664 siesta: Stress tensor (static) (eV/Ang**3): 0.000731 -0.000945 0.000227 -0.000946 0.002689 -0.000487 0.000226 -0.000487 -0.000286 siesta: Pressure (static): -1.67353522 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000630 -0.000987 0.000175 -0.000987 0.002529 -0.000667 0.000174 -0.000667 -0.000492 siesta: Pressure (total): -1.42462137 kBar siesta: Temp_ion = 384.139 K ==================================== Begin MD step = 12 ==================================== outcoor: Atomic coordinates (Ang): 0.00892538 -0.00661580 0.01020259 1 1 O 0.65960680 0.73316164 0.00314652 2 2 H -0.80374381 0.54501032 -0.18020678 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: 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) = 100.000 107.960 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 = 5088 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.753811 -465.770036 -465.770036 0.005500 -2.638003 0.041618 scf: 2 -465.769706 -465.769960 -465.769960 0.001915 -2.612949 0.072547 scf: 3 -465.770115 -465.770075 -465.770075 0.001180 -2.628967 0.002590 scf: 4 -465.770076 -465.770076 -465.770076 0.000050 -2.628825 0.001650 scf: 5 -465.770077 -465.770076 -465.770076 0.000093 -2.628528 0.000411 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000926868 max |H_out - H_in| (eV) : 0.0004112516 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) = -465.7701 siesta: Atomic forces (eV/Ang): 1 -0.740025 1.758480 -0.559487 2 0.208613 -0.668991 0.116822 3 0.498431 -1.061770 0.210123 ---------------------------------------- Tot -0.032981 0.027719 -0.232543 ---------------------------------------- Max 1.758480 Res 0.808123 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.758480 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.80 3.68 -0.77 -1.09 0.30 -1.74 (Free)E + p*V (eV/cell) -466.0870 Target enthalpy (eV/cell) -465.7701 siesta: Stress tensor (static) (eV/Ang**3): 0.000596 -0.001041 0.000229 -0.001042 0.002487 -0.000487 0.000228 -0.000488 -0.000280 siesta: Pressure (static): -1.49658939 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000501 -0.001088 0.000186 -0.001089 0.002300 -0.000680 0.000185 -0.000680 -0.000480 siesta: Pressure (total): -1.23949878 kBar siesta: Temp_ion = 398.399 K ==================================== Begin MD step = 13 ==================================== outcoor: Atomic coordinates (Ang): 0.00918705 -0.00622950 0.01040828 1 1 O 0.65628885 0.73312834 0.00373851 2 2 H -0.80481559 0.53915884 -0.18557662 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: 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) = 100.000 107.960 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 = 5091 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.755476 -465.774106 -465.774106 0.005539 -2.621797 0.048150 scf: 2 -465.773666 -465.774005 -465.774005 0.002180 -2.592735 0.083670 scf: 3 -465.774210 -465.774157 -465.774157 0.001345 -2.611302 0.002637 scf: 4 -465.774158 -465.774158 -465.774158 0.000049 -2.611126 0.001641 scf: 5 -465.774158 -465.774158 -465.774158 0.000091 -2.610770 0.000465 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000912736 max |H_out - H_in| (eV) : 0.0004652322 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 -0.787740 1.629352 -0.562264 2 0.281093 -0.577686 0.118204 3 0.472696 -1.027533 0.208741 ---------------------------------------- Tot -0.033952 0.024134 -0.235319 ---------------------------------------- Max 1.629352 Res 0.770354 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.629352 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.56 3.27 -0.75 -1.10 0.30 -1.89 (Free)E + p*V (eV/cell) -466.0359 Target enthalpy (eV/cell) -465.7742 siesta: Stress tensor (static) (eV/Ang**3): 0.000436 -0.001129 0.000225 -0.001129 0.002257 -0.000484 0.000223 -0.000484 -0.000276 siesta: Pressure (static): -1.29064200 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000348 -0.001179 0.000191 -0.001180 0.002040 -0.000687 0.000189 -0.000687 -0.000470 siesta: Pressure (total): -1.02400730 kBar siesta: Temp_ion = 414.164 K ==================================== Begin MD step = 14 ==================================== outcoor: Atomic coordinates (Ang): 0.00942985 -0.00580418 0.01060050 1 1 O 0.65307754 0.73287589 0.00437535 2 2 H -0.80570804 0.53291754 -0.19086728 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: 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) = 100.000 107.960 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 = 5083 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.757697 -465.778401 -465.778401 0.006016 -2.603030 0.054013 scf: 2 -465.777852 -465.778274 -465.778274 0.002414 -2.570343 0.093494 scf: 3 -465.778530 -465.778463 -465.778463 0.001490 -2.591198 0.002679 scf: 4 -465.778465 -465.778464 -465.778464 0.000048 -2.590992 0.001629 scf: 5 -465.778465 -465.778465 -465.778465 0.000090 -2.590584 0.000519 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000901545 max |H_out - H_in| (eV) : 0.0005189689 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) = -465.7785 siesta: Atomic forces (eV/Ang): 1 -0.827155 1.485565 -0.561191 2 0.355579 -0.480705 0.119253 3 0.436559 -0.984928 0.204190 ---------------------------------------- Tot -0.035017 0.019932 -0.237747 ---------------------------------------- Max 1.485565 Res 0.728783 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.485565 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.27 2.81 -0.74 -1.10 0.30 -2.02 (Free)E + p*V (eV/cell) -465.9783 Target enthalpy (eV/cell) -465.7785 siesta: Stress tensor (static) (eV/Ang**3): 0.000252 -0.001208 0.000214 -0.001208 0.002005 -0.000475 0.000212 -0.000475 -0.000274 siesta: Pressure (static): -1.05880929 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000171 -0.001259 0.000188 -0.001259 0.001755 -0.000688 0.000186 -0.000688 -0.000462 siesta: Pressure (total): -0.78162372 kBar siesta: Temp_ion = 430.868 K ==================================== Begin MD step = 15 ==================================== outcoor: Atomic coordinates (Ang): 0.00965284 -0.00534328 0.01077929 1 1 O 0.65000113 0.73244108 0.00505743 2 2 H -0.80643488 0.52630259 -0.19608047 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: 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) = 100.000 107.960 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 = 5075 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.760392 -465.782798 -465.782798 0.006435 -2.581865 0.059135 scf: 2 -465.782152 -465.782652 -465.782652 0.002615 -2.545973 0.101923 scf: 3 -465.782956 -465.782877 -465.782877 0.001612 -2.568832 0.002718 scf: 4 -465.782878 -465.782878 -465.782878 0.000052 -2.568598 0.001616 scf: 5 -465.782879 -465.782878 -465.782878 0.000096 -2.568144 0.000571 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000959361 max |H_out - H_in| (eV) : 0.0005709931 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) = -465.7829 siesta: Atomic forces (eV/Ang): 1 -0.857230 1.329066 -0.555941 2 0.430659 -0.379421 0.119955 3 0.390456 -0.934322 0.196379 ---------------------------------------- Tot -0.036115 0.015323 -0.239607 ---------------------------------------- Max 1.329066 Res 0.684602 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.329066 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 2.32 -0.73 -1.09 0.28 -2.12 (Free)E + p*V (eV/cell) -465.9150 Target enthalpy (eV/cell) -465.7829 siesta: Stress tensor (static) (eV/Ang**3): 0.000047 -0.001274 0.000196 -0.001274 0.001735 -0.000460 0.000195 -0.000460 -0.000274 siesta: Pressure (static): -0.80530745 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000026 -0.001324 0.000178 -0.001325 0.001450 -0.000683 0.000177 -0.000683 -0.000456 siesta: Pressure (total): -0.51694296 kBar siesta: Temp_ion = 447.943 K ==================================== Begin MD step = 16 ==================================== outcoor: Atomic coordinates (Ang): 0.00985531 -0.00485055 0.01094476 1 1 O 0.64708810 0.73186232 0.00578501 2 2 H -0.80701358 0.51933319 -0.20121916 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: 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) = 100.000 107.960 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 = 5082 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.763468 -465.787164 -465.787164 0.006792 -2.558459 0.063454 scf: 2 -465.786423 -465.786993 -465.786993 0.002781 -2.519827 0.108829 scf: 3 -465.787338 -465.787248 -465.787248 0.001711 -2.544377 0.002754 scf: 4 -465.787250 -465.787249 -465.787249 0.000055 -2.544118 0.001603 scf: 5 -465.787250 -465.787249 -465.787249 0.000100 -2.543627 0.000620 scf: 6 -465.787249 -465.787249 -465.787249 0.000010 -2.543563 0.000376 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000101023 max |H_out - H_in| (eV) : 0.0003762859 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) = -465.7872 siesta: Atomic forces (eV/Ang): 1 -0.877478 1.162683 -0.546609 2 0.505008 -0.275313 0.120104 3 0.334784 -0.876204 0.185205 ---------------------------------------- Tot -0.037686 0.011166 -0.241300 ---------------------------------------- Max 1.162683 Res 0.639440 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.162683 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.39 1.82 -0.73 -1.08 0.26 -2.21 (Free)E + p*V (eV/cell) -465.8474 Target enthalpy (eV/cell) -465.7872 siesta: Stress tensor (static) (eV/Ang**3): -0.000176 -0.001329 0.000173 -0.001329 0.001454 -0.000441 0.000172 -0.000441 -0.000276 siesta: Pressure (static): -0.53524507 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000241 -0.001377 0.000161 -0.001377 0.001135 -0.000671 0.000160 -0.000671 -0.000453 siesta: Pressure (total): -0.23545233 kBar siesta: Temp_ion = 464.855 K ==================================== Begin MD step = 17 ==================================== outcoor: Atomic coordinates (Ang): 0.01003676 -0.00432998 0.01109714 1 1 O 0.64436664 0.73117912 0.00655816 2 2 H -0.80746529 0.51203138 -0.20628759 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: 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) = 100.000 107.960 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 = 5072 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.766816 -465.791360 -465.791360 0.007092 -2.532993 0.066918 scf: 2 -465.790548 -465.791173 -465.791173 0.002910 -2.492123 0.114104 scf: 3 -465.791552 -465.791453 -465.791453 0.001787 -2.518029 0.002785 scf: 4 -465.791454 -465.791454 -465.791454 0.000057 -2.517749 0.001604 scf: 5 -465.791455 -465.791454 -465.791454 0.000104 -2.517225 0.000662 scf: 6 -465.791454 -465.791454 -465.791454 0.000011 -2.517158 0.000404 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000108125 max |H_out - H_in| (eV) : 0.0004040267 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) = -465.7915 siesta: Atomic forces (eV/Ang): 1 -0.886508 0.988341 -0.532947 2 0.576942 -0.170251 0.120007 3 0.270849 -0.811550 0.170356 ---------------------------------------- Tot -0.038716 0.006540 -0.242585 ---------------------------------------- Max 0.988341 Res 0.594791 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.988341 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.75 1.30 -0.72 -1.05 0.22 -2.27 (Free)E + p*V (eV/cell) -465.7766 Target enthalpy (eV/cell) -465.7915 siesta: Stress tensor (static) (eV/Ang**3): -0.000411 -0.001370 0.000143 -0.001370 0.001164 -0.000416 0.000142 -0.000416 -0.000280 siesta: Pressure (static): -0.25295775 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000467 -0.001415 0.000136 -0.001415 0.000810 -0.000654 0.000135 -0.000654 -0.000452 siesta: Pressure (total): 0.05815301 kBar siesta: Temp_ion = 481.130 K ==================================== Begin MD step = 18 ==================================== outcoor: Atomic coordinates (Ang): 0.01019698 -0.00378574 0.01123676 1 1 O 0.64186407 0.73043133 0.00737683 2 2 H -0.80781424 0.50442170 -0.21129140 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: 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) = 100.000 107.960 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 = 5077 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.770371 -465.795295 -465.795295 0.007309 -2.505645 0.069492 scf: 2 -465.794433 -465.795097 -465.795097 0.003001 -2.463057 0.117795 scf: 3 -465.795500 -465.795395 -465.795395 0.001838 -2.489979 0.002818 scf: 4 -465.795397 -465.795396 -465.795396 0.000059 -2.489682 0.001623 scf: 5 -465.795397 -465.795396 -465.795396 0.000106 -2.489137 0.000700 scf: 6 -465.795396 -465.795396 -465.795396 0.000011 -2.489067 0.000430 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000114006 max |H_out - H_in| (eV) : 0.0004296090 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) = -465.7954 siesta: Atomic forces (eV/Ang): 1 -0.883531 0.809407 -0.515391 2 0.644696 -0.066204 0.119423 3 0.199077 -0.741155 0.151826 ---------------------------------------- Tot -0.039757 0.002048 -0.244142 ---------------------------------------- Max 0.883531 Res 0.552536 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.883531 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.12 0.78 -0.73 -1.01 0.17 -2.30 (Free)E + p*V (eV/cell) -465.7041 Target enthalpy (eV/cell) -465.7954 siesta: Stress tensor (static) (eV/Ang**3): -0.000654 -0.001396 0.000106 -0.001396 0.000874 -0.000388 0.000105 -0.000388 -0.000285 siesta: Pressure (static): 0.03516456 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000702 -0.001436 0.000104 -0.001436 0.000486 -0.000632 0.000103 -0.000632 -0.000453 siesta: Pressure (total): 0.35716809 kBar siesta: Temp_ion = 496.396 K ==================================== Begin MD step = 19 ==================================== outcoor: Atomic coordinates (Ang): 0.01033604 -0.00322212 0.01136404 1 1 O 0.63960607 0.72965843 0.00824081 2 2 H -0.80808767 0.49653085 -0.21623760 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: 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) = 100.000 107.960 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 = 5066 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.774085 -465.798906 -465.798906 0.007449 -2.476615 0.071155 scf: 2 -465.798019 -465.798704 -465.798704 0.003054 -2.432852 0.119856 scf: 3 -465.799121 -465.799012 -465.799012 0.001865 -2.460436 0.003028 scf: 4 -465.799014 -465.799013 -465.799013 0.000060 -2.460127 0.001715 scf: 5 -465.799014 -465.799013 -465.799013 0.000107 -2.459570 0.000730 scf: 6 -465.799013 -465.799013 -465.799013 0.000012 -2.459499 0.000451 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000118276 max |H_out - H_in| (eV) : 0.0004507566 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) = -465.7990 siesta: Atomic forces (eV/Ang): 1 -0.867705 0.629342 -0.493670 2 0.706410 0.034763 0.118302 3 0.120983 -0.666262 0.129897 ---------------------------------------- Tot -0.040312 -0.002156 -0.245472 ---------------------------------------- Max 0.867705 Res 0.514493 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.867705 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.51 0.27 -0.73 -0.97 0.10 -2.31 (Free)E + p*V (eV/cell) -465.6315 Target enthalpy (eV/cell) -465.7990 siesta: Stress tensor (static) (eV/Ang**3): -0.000901 -0.001404 0.000065 -0.001404 0.000589 -0.000355 0.000064 -0.000355 -0.000294 siesta: Pressure (static): 0.32307975 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000940 -0.001439 0.000066 -0.001439 0.000171 -0.000604 0.000065 -0.000604 -0.000458 siesta: Pressure (total): 0.65530025 kBar siesta: Temp_ion = 510.391 K ==================================== Begin MD step = 20 ==================================== outcoor: Atomic coordinates (Ang): 0.01045433 -0.00264342 0.01147949 1 1 O 0.63761606 0.72889872 0.00914967 2 2 H -0.80831520 0.48838724 -0.22113453 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: 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) = 100.000 107.960 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 -465.777915 -465.802147 -465.802147 0.007511 -2.446110 0.071911 scf: 2 -465.801252 -465.801940 -465.801940 0.003071 -2.401716 0.120324 scf: 3 -465.802366 -465.802255 -465.802255 0.001869 -2.429610 0.003243 scf: 4 -465.802258 -465.802257 -465.802257 0.000061 -2.429294 0.001834 scf: 5 -465.802258 -465.802257 -465.802257 0.000107 -2.428733 0.000752 scf: 6 -465.802257 -465.802257 -465.802257 0.000012 -2.428662 0.000467 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000120733 max |H_out - H_in| (eV) : 0.0004665857 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) = -465.8023 siesta: Atomic forces (eV/Ang): 1 -0.839479 0.449243 -0.467943 2 0.760536 0.130640 0.116668 3 0.037601 -0.588004 0.104776 ---------------------------------------- Tot -0.041341 -0.008121 -0.246499 ---------------------------------------- Max 0.839479 Res 0.482211 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.839479 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.89 -0.22 -0.75 -0.92 0.03 -2.29 (Free)E + p*V (eV/cell) -465.5590 Target enthalpy (eV/cell) -465.8023 siesta: Stress tensor (static) (eV/Ang**3): -0.001148 -0.001397 0.000017 -0.001397 0.000310 -0.000317 0.000016 -0.000317 -0.000304 siesta: Pressure (static): 0.60974711 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001178 -0.001427 0.000020 -0.001428 -0.000138 -0.000572 0.000019 -0.000572 -0.000465 siesta: Pressure (total): 0.95133354 kBar siesta: Temp_ion = 522.973 K siesta: Program's energy decomposition (eV): siesta: Ebs = -103.597105 siesta: Eions = 815.854478 siesta: Ena = 175.020443 siesta: Ekin = 351.850237 siesta: Enl = -62.028573 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -2.686492 siesta: DUscf = 0.738051 siesta: DUext = 0.000000 siesta: Exc = -112.841446 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.135194 siesta: Eharris = -465.667064 siesta: Etot = -465.667064 siesta: FreeEng = -465.667064 siesta: Final energy (eV): siesta: Band Struct. = -103.597105 siesta: Kinetic = 351.850237 siesta: Hartree = 414.775787 siesta: Edftu = 0.000000 siesta: Eso = 0.000000 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -112.841446 siesta: Ion-electron = -1137.151829 siesta: Ion-ion = 17.564994 siesta: Ekinion = 0.135194 siesta: Total = -465.667064 siesta: Fermi = -2.428662 siesta: Atomic forces (eV/Ang): siesta: 1 -0.839479 0.449243 -0.467943 siesta: 2 0.760536 0.130640 0.116668 siesta: 3 0.037601 -0.588004 0.104776 siesta: ---------------------------------------- siesta: Tot -0.041341 -0.008121 -0.246499 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.001148 -0.001397 0.000017 siesta: -0.001397 0.000310 -0.000317 siesta: 0.000016 -0.000317 -0.000304 siesta: Cell volume = 409.600000 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00000414 0.00000229 Ry/Bohr**3 siesta: 0.00038057 0.00020987 eV/Ang**3 siesta: 0.60974711 0.33625591 kBar (Free)E+ p_basis*V_orbitals = -465.217090 (Free)Eharris+ p_basis*V_orbitals = -465.217090 siesta: Electric dipole (a.u.) = -0.088042 0.562278 -0.109158 siesta: Electric dipole (Debye) = -0.223780 1.429170 -0.277451 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 23:12:50 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 23:12:51 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input reinit: Dumped input in INPUT_TMP.03479 ************************** Dump of input data file **************************** SystemName Water molecule -- md verlet 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 Verlet MD.InitialTemperature 600 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 verlet 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 WARNING: h2o.VERLET_RESTART not found--reading only XV file and moving back 1 time step using Euler siesta: Atomic coordinates (Bohr) and species siesta: 0.01974 -0.00499 0.02168 1 1 siesta: 1.20519 1.37747 0.01733 2 2 siesta: -1.52748 0.92271 -0.41785 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 = Verlet 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: Perform a MD quench = F 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): 0.01044428 -0.00263804 0.01147389 1 1 O 0.63776032 0.72892350 0.00917180 2 2 H -0.80830806 0.48827571 -0.22111466 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 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 stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -82.376595 siesta: Eions = 815.854478 siesta: Ena = 175.020263 siesta: Ekin = 374.722329 siesta: Enl = -68.070849 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -16.250328 siesta: DUscf = 2.005479 siesta: DUext = 0.000000 siesta: Exc = -116.590183 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -467.090534 siesta: Etot = -465.017768 siesta: FreeEng = -465.017768 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -467.090534 -465.017768 -465.017768 1.395154 -4.640241 7.085923 timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.52 scf: 2 -466.182135 -465.712932 -465.712932 0.055425 -3.483389 2.692412 scf: 3 -465.812595 -465.797866 -465.797866 0.025484 -2.732741 0.355489 scf: 4 -465.803388 -465.800803 -465.800803 0.010180 -2.653238 0.269178 scf: 5 -465.802922 -465.802288 -465.802288 0.021748 -2.427259 0.054044 scf: 6 -465.802494 -465.802405 -465.802405 0.000936 -2.414545 0.028503 scf: 7 -465.802462 -465.802435 -465.802435 0.000734 -2.414720 0.020220 scf: 8 -465.802460 -465.802448 -465.802448 0.000575 -2.417268 0.015366 scf: 9 -465.802456 -465.802453 -465.802453 0.000699 -2.423133 0.006370 scf: 10 -465.802453 -465.802453 -465.802453 0.000167 -2.426319 0.002887 scf: 11 -465.802453 -465.802453 -465.802453 0.000018 -2.427633 0.002170 scf: 12 -465.802454 -465.802453 -465.802453 0.000026 -2.428060 0.001203 scf: 13 -465.802454 -465.802453 -465.802453 0.000024 -2.428116 0.000684 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000243222 max |H_out - H_in| (eV) : 0.0006838238 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) = -465.8025 siesta: E_KS - E_eggbox = -465.8025 siesta: Atomic forces (eV/Ang): 1 -0.832186 0.450317 -0.466715 2 0.755644 0.126677 0.116118 3 0.035264 -0.585172 0.104218 ---------------------------------------- Tot -0.041278 -0.008178 -0.246379 ---------------------------------------- Max 0.832186 Res 0.479375 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.832186 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.87 -0.26 -0.74 -0.92 0.03 -2.26 (Free)E + p*V (eV/cell) -465.5579 Target enthalpy (eV/cell) -465.8025 siesta: Stress tensor (static) (eV/Ang**3): -0.001145 -0.001385 0.000016 -0.001385 0.000313 -0.000316 0.000016 -0.000316 -0.000304 siesta: Pressure (static): 0.60673177 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001168 -0.001412 0.000019 -0.001412 -0.000160 -0.000575 0.000019 -0.000575 -0.000463 siesta: Pressure (total): 0.95673889 kBar siesta: Temp_ion = 522.973 K ==================================== Begin MD step = 2 ==================================== outcoor: Atomic coordinates (Ang): 0.01054254 -0.00204858 0.01157815 1 1 O 0.63605790 0.72821259 0.01012482 2 2 H -0.80852177 0.47990957 -0.22597194 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: 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) = 100.000 107.960 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 = 5059 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.782042 -465.805202 -465.805202 0.007552 -2.413549 0.071837 scf: 2 -465.804335 -465.805008 -465.805008 0.003062 -2.368945 0.119240 scf: 3 -465.805420 -465.805312 -465.805312 0.001856 -2.396861 0.003393 scf: 4 -465.805314 -465.805313 -465.805313 0.000061 -2.396535 0.001917 scf: 5 -465.805314 -465.805314 -465.805314 0.000107 -2.395965 0.000757 scf: 6 -465.805314 -465.805314 -465.805314 0.000012 -2.395897 0.000470 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000120979 max |H_out - H_in| (eV) : 0.0004699475 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) = -465.8053 siesta: Atomic forces (eV/Ang): 1 -0.790493 0.274698 -0.437709 2 0.800346 0.215122 0.114158 3 -0.051357 -0.505073 0.076149 ---------------------------------------- Tot -0.041504 -0.015253 -0.247402 ---------------------------------------- Max 0.800346 Res 0.454035 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.800346 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.25 -0.68 -0.76 -0.86 -0.05 -2.22 (Free)E + p*V (eV/cell) -465.4900 Target enthalpy (eV/cell) -465.8053 siesta: Stress tensor (static) (eV/Ang**3): -0.001383 -0.001360 -0.000035 -0.001360 0.000046 -0.000277 -0.000036 -0.000277 -0.000317 siesta: Pressure (static): 0.88346206 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001406 -0.001386 -0.000032 -0.001387 -0.000427 -0.000536 -0.000034 -0.000536 -0.000476 siesta: Pressure (total): 1.23346918 kBar siesta: Temp_ion = 534.092 K ==================================== Begin MD step = 3 ==================================== outcoor: Atomic coordinates (Ang): 0.01062188 -0.00145253 0.01167193 1 1 O 0.63465911 0.72758329 0.01112114 2 2 H -0.80875496 0.47135182 -0.23080034 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: 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) = 100.000 107.960 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: 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 = 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 -465.786090 -465.807720 -465.807720 0.007400 -2.380661 0.070749 scf: 2 -465.806894 -465.807538 -465.807538 0.002998 -2.336633 0.116685 scf: 3 -465.807933 -465.807828 -465.807828 0.001812 -2.364106 0.003585 scf: 4 -465.807831 -465.807830 -465.807830 0.000060 -2.363792 0.002022 scf: 5 -465.807831 -465.807830 -465.807830 0.000102 -2.363249 0.000766 scf: 6 -465.807831 -465.807830 -465.807830 0.000012 -2.363182 0.000479 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000119887 max |H_out - H_in| (eV) : 0.0004791759 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) = -465.8078 siesta: Atomic forces (eV/Ang): 1 -0.735503 0.106082 -0.405779 2 0.834401 0.295038 0.111141 3 -0.139871 -0.423626 0.046220 ---------------------------------------- Tot -0.040972 -0.022506 -0.248417 ---------------------------------------- Max 0.834401 Res 0.436356 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.834401 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.61 -1.12 -0.78 -0.80 -0.14 -2.15 (Free)E + p*V (eV/cell) -465.4238 Target enthalpy (eV/cell) -465.8078 siesta: Stress tensor (static) (eV/Ang**3): -0.001610 -0.001315 -0.000091 -0.001315 -0.000201 -0.000235 -0.000092 -0.000235 -0.000332 siesta: Pressure (static): 1.14482937 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001627 -0.001339 -0.000089 -0.001339 -0.000697 -0.000499 -0.000090 -0.000499 -0.000489 siesta: Pressure (total): 1.50227851 kBar siesta: Temp_ion = 543.854 K ==================================== Begin MD step = 4 ==================================== outcoor: Atomic coordinates (Ang): 0.01068360 -0.00085395 0.01175600 1 1 O 0.63357686 0.72706592 0.01215963 2 2 H -0.80904122 0.46263336 -0.23561120 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: 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) = 100.000 107.960 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 = 4776 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.790275 -465.809934 -465.809934 0.007227 -2.347015 0.068905 scf: 2 -465.809169 -465.809768 -465.809768 0.002913 -2.303953 0.112764 scf: 3 -465.810138 -465.810040 -465.810040 0.001753 -2.330721 0.003704 scf: 4 -465.810042 -465.810041 -465.810041 0.000058 -2.330417 0.002084 scf: 5 -465.810042 -465.810042 -465.810042 0.000098 -2.329896 0.000759 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000984379 max |H_out - H_in| (eV) : 0.0007586657 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) = -465.8100 siesta: Atomic forces (eV/Ang): 1 -0.669505 -0.052839 -0.370949 2 0.856184 0.364253 0.107508 3 -0.228022 -0.342421 0.014463 ---------------------------------------- Tot -0.041342 -0.031007 -0.248978 ---------------------------------------- Max 0.856184 Res 0.426273 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.856184 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.93 -1.51 -0.81 -0.73 -0.24 -2.05 (Free)E + p*V (eV/cell) -465.3628 Target enthalpy (eV/cell) -465.8100 siesta: Stress tensor (static) (eV/Ang**3): -0.001818 -0.001255 -0.000148 -0.001256 -0.000427 -0.000191 -0.000150 -0.000191 -0.000349 siesta: Pressure (static): 1.38543320 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001829 -0.001278 -0.000149 -0.001279 -0.000942 -0.000459 -0.000150 -0.000459 -0.000505 siesta: Pressure (total): 1.74941550 kBar siesta: Temp_ion = 552.427 K ==================================== Begin MD step = 5 ==================================== outcoor: Atomic coordinates (Ang): 0.01072929 -0.00025663 0.01183118 1 1 O 0.63281943 0.72668674 0.01323890 2 2 H -0.80941398 0.45378499 -0.24041658 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: 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) = 100.000 107.960 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 14: 25 7: 25 1: 14 2 1: 15 1: 6 1: 8 3 1: 15 1: 6 9: 20 4 14: 25 7: 25 15: 20 5 1: 13 7: 25 1: 7 6 16: 25 1: 6 1: 12 7 1: 13 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 = 4788 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.794602 -465.811891 -465.811891 0.006967 -2.312735 0.066254 scf: 2 -465.811201 -465.811745 -465.811745 0.002796 -2.271142 0.107583 scf: 3 -465.812082 -465.811992 -465.811992 0.001675 -2.296891 0.003782 scf: 4 -465.811995 -465.811994 -465.811994 0.000055 -2.296605 0.002123 scf: 5 -465.811995 -465.811995 -465.811995 0.000093 -2.296116 0.000741 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000929810 max |H_out - H_in| (eV) : 0.0007405902 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) = -465.8120 siesta: Atomic forces (eV/Ang): 1 -0.591481 -0.197774 -0.333876 2 0.864589 0.421390 0.102842 3 -0.313630 -0.262236 -0.017983 ---------------------------------------- Tot -0.040521 -0.038620 -0.249017 ---------------------------------------- Max 0.864589 Res 0.422105 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.864589 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.22 -1.85 -0.84 -0.67 -0.34 -1.92 (Free)E + p*V (eV/cell) -465.3093 Target enthalpy (eV/cell) -465.8120 siesta: Stress tensor (static) (eV/Ang**3): -0.002000 -0.001176 -0.000206 -0.001176 -0.000623 -0.000145 -0.000208 -0.000145 -0.000366 siesta: Pressure (static): 1.59650352 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002007 -0.001200 -0.000210 -0.001201 -0.001153 -0.000417 -0.000212 -0.000417 -0.000522 siesta: Pressure (total): 1.96622328 kBar siesta: Temp_ion = 560.046 K ==================================== Begin MD step = 6 ==================================== outcoor: Atomic coordinates (Ang): 0.01076082 0.00033595 0.01189836 1 1 O 0.63238999 0.72646742 0.01435719 2 2 H -0.80990572 0.44483715 -0.24522877 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: 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) = 100.000 107.960 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 14: 25 7: 25 1: 14 2 1: 15 1: 6 1: 8 3 1: 15 1: 6 9: 20 4 14: 25 7: 25 15: 20 5 1: 13 7: 25 1: 7 6 16: 25 1: 6 1: 12 7 1: 13 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 -465.799108 -465.813675 -465.813675 0.006655 -2.278061 0.062918 scf: 2 -465.813069 -465.813550 -465.813550 0.002655 -2.238381 0.101272 scf: 3 -465.813850 -465.813770 -465.813770 0.001583 -2.262834 0.003808 scf: 4 -465.813772 -465.813771 -465.813771 0.000052 -2.262570 0.002131 scf: 5 -465.813773 -465.813772 -465.813772 0.000087 -2.262121 0.000714 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000869943 max |H_out - H_in| (eV) : 0.0007138576 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) = -465.8138 siesta: Atomic forces (eV/Ang): 1 -0.504964 -0.329041 -0.295609 2 0.858696 0.465253 0.097221 3 -0.394532 -0.184402 -0.050708 ---------------------------------------- Tot -0.040800 -0.048191 -0.249096 ---------------------------------------- Max 0.858696 Res 0.422446 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.858696 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.46 -2.14 -0.87 -0.60 -0.44 -1.78 (Free)E + p*V (eV/cell) -465.2626 Target enthalpy (eV/cell) -465.8138 siesta: Stress tensor (static) (eV/Ang**3): -0.002155 -0.001083 -0.000263 -0.001084 -0.000794 -0.000099 -0.000265 -0.000099 -0.000386 siesta: Pressure (static): 1.78098040 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002158 -0.001111 -0.000272 -0.001112 -0.001337 -0.000375 -0.000274 -0.000375 -0.000541 siesta: Pressure (total): 2.15579946 kBar siesta: Temp_ion = 566.971 K ==================================== Begin MD step = 7 ==================================== outcoor: Atomic coordinates (Ang): 0.01078025 0.00092065 0.01195847 1 1 O 0.63228631 0.72642460 0.01551236 2 2 H -0.81054713 0.43581934 -0.25006021 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: 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) = 100.000 107.960 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 = 4795 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.803801 -465.815353 -465.815353 0.006286 -2.243205 0.058957 scf: 2 -465.814837 -465.815251 -465.815251 0.002492 -2.205844 0.094019 scf: 3 -465.815511 -465.815441 -465.815441 0.001477 -2.228751 0.003780 scf: 4 -465.815444 -465.815443 -465.815443 0.000048 -2.228515 0.002108 scf: 5 -465.815444 -465.815443 -465.815443 0.000080 -2.228114 0.000678 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000800792 max |H_out - H_in| (eV) : 0.0006782753 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) = -465.8154 siesta: Atomic forces (eV/Ang): 1 -0.411081 -0.442575 -0.256968 2 0.838103 0.495115 0.090562 3 -0.468119 -0.109904 -0.082908 ---------------------------------------- Tot -0.041097 -0.057363 -0.249314 ---------------------------------------- Max 0.838103 Res 0.424884 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.838103 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.64 -2.38 -0.90 -0.54 -0.54 -1.62 (Free)E + p*V (eV/cell) -465.2256 Target enthalpy (eV/cell) -465.8154 siesta: Stress tensor (static) (eV/Ang**3): -0.002271 -0.000978 -0.000317 -0.000978 -0.000933 -0.000055 -0.000319 -0.000055 -0.000405 siesta: Pressure (static): 1.92759023 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002274 -0.001012 -0.000333 -0.001012 -0.001484 -0.000334 -0.000335 -0.000334 -0.000562 siesta: Pressure (total): 2.30704361 kBar siesta: Temp_ion = 573.458 K ==================================== Begin MD step = 8 ==================================== outcoor: Atomic coordinates (Ang): 0.01078984 0.00149476 0.01201242 1 1 O 0.63250058 0.72656962 0.01670189 2 2 H -0.81136613 0.42675984 -0.25492309 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: 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) = 100.000 107.960 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 = 4785 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.808660 -465.816970 -465.816970 0.005866 -2.208394 0.054464 scf: 2 -465.816545 -465.816891 -465.816891 0.002309 -2.173705 0.085976 scf: 3 -465.817109 -465.817051 -465.817051 0.001360 -2.194849 0.003693 scf: 4 -465.817053 -465.817052 -465.817052 0.000044 -2.194648 0.002104 scf: 5 -465.817054 -465.817053 -465.817053 0.000072 -2.194302 0.000634 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000722752 max |H_out - H_in| (eV) : 0.0006342515 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) = -465.8171 siesta: Atomic forces (eV/Ang): 1 -0.311252 -0.537192 -0.218841 2 0.802759 0.510695 0.082794 3 -0.532378 -0.039750 -0.113778 ---------------------------------------- Tot -0.040870 -0.066247 -0.249825 ---------------------------------------- Max 0.802759 Res 0.427315 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.802759 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.77 -2.55 -0.93 -0.47 -0.63 -1.44 (Free)E + p*V (eV/cell) -465.1986 Target enthalpy (eV/cell) -465.8171 siesta: Stress tensor (static) (eV/Ang**3): -0.002349 -0.000858 -0.000367 -0.000858 -0.001038 -0.000011 -0.000369 -0.000011 -0.000424 siesta: Pressure (static): 2.03530453 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002352 -0.000901 -0.000390 -0.000901 -0.001594 -0.000295 -0.000392 -0.000295 -0.000584 siesta: Pressure (total): 2.41909964 kBar siesta: Temp_ion = 579.728 K ==================================== Begin MD step = 9 ==================================== outcoor: Atomic coordinates (Ang): 0.01079198 0.00205600 0.01206113 1 1 O 0.63301939 0.72690837 0.01792282 2 2 H -0.81238710 0.41768526 -0.25982915 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: 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) = 100.000 107.960 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 -465.813653 -465.818566 -465.818566 0.005696 -2.173858 0.049540 scf: 2 -465.818229 -465.818508 -465.818508 0.002111 -2.142132 0.077307 scf: 3 -465.818687 -465.818639 -465.818639 0.001233 -2.161334 0.003540 scf: 4 -465.818642 -465.818640 -465.818640 0.000043 -2.161175 0.002129 scf: 5 -465.818642 -465.818641 -465.818641 0.000070 -2.160892 0.000617 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000695000 max |H_out - H_in| (eV) : 0.0006165140 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) = -465.8186 siesta: Atomic forces (eV/Ang): 1 -0.208954 -0.611822 -0.181604 2 0.752982 0.512119 0.073839 3 -0.584800 0.025257 -0.142331 ---------------------------------------- Tot -0.040773 -0.074446 -0.250096 ---------------------------------------- Max 0.752982 Res 0.427987 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.752982 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.83 -2.67 -0.97 -0.41 -0.71 -1.26 (Free)E + p*V (eV/cell) -465.1825 Target enthalpy (eV/cell) -465.8186 siesta: Stress tensor (static) (eV/Ang**3): -0.002383 -0.000729 -0.000411 -0.000729 -0.001108 0.000031 -0.000413 0.000031 -0.000442 siesta: Pressure (static): 2.10053430 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002389 -0.000783 -0.000442 -0.000784 -0.001666 -0.000257 -0.000444 -0.000257 -0.000604 siesta: Pressure (total): 2.48852579 kBar siesta: Temp_ion = 585.931 K ==================================== Begin MD step = 10 ==================================== outcoor: Atomic coordinates (Ang): 0.01078911 0.00260258 0.01210549 1 1 O 0.63382386 0.72744140 0.01917177 2 2 H -0.81362992 0.40862027 -0.26478919 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: 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) = 100.000 107.960 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 = 4778 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.818726 -465.820165 -465.820165 0.005797 -2.139839 0.044288 scf: 2 -465.819910 -465.820127 -465.820127 0.001902 -2.111303 0.068182 scf: 3 -465.820269 -465.820230 -465.820230 0.001100 -2.128425 0.003367 scf: 4 -465.820233 -465.820232 -465.820232 0.000042 -2.128314 0.002128 scf: 5 -465.820233 -465.820233 -465.820233 0.000068 -2.128102 0.000665 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000676877 max |H_out - H_in| (eV) : 0.0006654102 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) = -465.8202 siesta: Atomic forces (eV/Ang): 1 -0.106819 -0.666521 -0.146575 2 0.689437 0.499940 0.063678 3 -0.623453 0.084330 -0.167656 ---------------------------------------- Tot -0.040835 -0.082251 -0.250553 ---------------------------------------- Max 0.689437 Res 0.425621 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.689437 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.81 -2.73 -1.00 -0.36 -0.78 -1.06 (Free)E + p*V (eV/cell) -465.1776 Target enthalpy (eV/cell) -465.8202 siesta: Stress tensor (static) (eV/Ang**3): -0.002368 -0.000591 -0.000445 -0.000592 -0.001146 0.000070 -0.000447 0.000070 -0.000459 siesta: Pressure (static): 2.12172738 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002379 -0.000659 -0.000486 -0.000659 -0.001704 -0.000222 -0.000488 -0.000222 -0.000624 siesta: Pressure (total): 2.51387010 kBar siesta: Temp_ion = 592.122 K ==================================== Begin MD step = 11 ==================================== outcoor: Atomic coordinates (Ang): 0.01078368 0.00313321 0.01214634 1 1 O 0.63488988 0.72816410 0.02044487 2 2 H -0.81510926 0.39958726 -0.26981284 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: 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) = 100.000 107.960 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 -465.823785 -465.821750 -465.821750 0.005898 -2.106581 0.038829 scf: 2 -465.821568 -465.821729 -465.821729 0.001685 -2.081386 0.058799 scf: 3 -465.821838 -465.821808 -465.821808 0.000963 -2.096335 0.003325 scf: 4 -465.821811 -465.821809 -465.821809 0.000040 -2.096279 0.002093 scf: 5 -465.821811 -465.821810 -465.821810 0.000065 -2.096144 0.000706 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000651193 max |H_out - H_in| (eV) : 0.0007060195 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 -0.008113 -0.701184 -0.114951 2 0.613268 0.475154 0.052240 3 -0.646536 0.136775 -0.188833 ---------------------------------------- Tot -0.041380 -0.089254 -0.251543 ---------------------------------------- Max 0.701184 Res 0.419247 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.701184 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.72 -2.73 -1.03 -0.31 -0.84 -0.85 (Free)E + p*V (eV/cell) -465.1843 Target enthalpy (eV/cell) -465.8218 siesta: Stress tensor (static) (eV/Ang**3): -0.002303 -0.000450 -0.000469 -0.000451 -0.001152 0.000105 -0.000471 0.000105 -0.000473 siesta: Pressure (static): 2.09746629 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002320 -0.000532 -0.000520 -0.000533 -0.001707 -0.000191 -0.000522 -0.000191 -0.000643 siesta: Pressure (total): 2.49375255 kBar siesta: Temp_ion = 598.254 K ==================================== Begin MD step = 12 ==================================== outcoor: Atomic coordinates (Ang): 0.01077806 0.00364704 0.01218444 1 1 O 0.63618856 0.72906706 0.02173780 2 2 H -0.81683388 0.39060615 -0.27490813 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: 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) = 100.000 107.960 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 = 4765 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.828716 -465.823283 -465.823283 0.005994 -2.074326 0.033277 scf: 2 -465.823163 -465.823277 -465.823277 0.001467 -2.052552 0.049336 scf: 3 -465.823358 -465.823335 -465.823335 0.000823 -2.065280 0.003217 scf: 4 -465.823337 -465.823336 -465.823336 0.000040 -2.065284 0.002020 scf: 5 -465.823338 -465.823337 -465.823337 0.000062 -2.065233 0.000733 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000616151 max |H_out - H_in| (eV) : 0.0007334626 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) = -465.8233 siesta: Atomic forces (eV/Ang): 1 0.084619 -0.717414 -0.086730 2 0.525933 0.439030 0.039570 3 -0.652934 0.182009 -0.205123 ---------------------------------------- Tot -0.042381 -0.096375 -0.252283 ---------------------------------------- Max 0.717414 Res 0.408495 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.717414 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.55 -2.69 -1.06 -0.26 -0.87 -0.65 (Free)E + p*V (eV/cell) -465.2018 Target enthalpy (eV/cell) -465.8233 siesta: Stress tensor (static) (eV/Ang**3): -0.002188 -0.000307 -0.000483 -0.000307 -0.001129 0.000137 -0.000484 0.000137 -0.000485 siesta: Pressure (static): 2.03078758 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002214 -0.000405 -0.000544 -0.000405 -0.001679 -0.000163 -0.000546 -0.000163 -0.000659 siesta: Pressure (total): 2.43117794 kBar siesta: Temp_ion = 604.177 K ==================================== Begin MD step = 13 ==================================== outcoor: Atomic coordinates (Ang): 0.01077447 0.00414370 0.01222047 1 1 O 0.63768675 0.73013656 0.02304573 2 2 H -0.81880620 0.38169408 -0.28008124 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: 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) = 100.000 107.960 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: 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 = 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 -465.833367 -465.824691 -465.824691 0.006085 -2.043330 0.027742 scf: 2 -465.824620 -465.824696 -465.824696 0.001249 -2.024982 0.039972 scf: 3 -465.824754 -465.824738 -465.824738 0.000684 -2.035487 0.003022 scf: 4 -465.824740 -465.824739 -465.824739 0.000039 -2.035558 0.001902 scf: 5 -465.824740 -465.824739 -465.824739 0.000057 -2.035592 0.000741 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000569961 max |H_out - H_in| (eV) : 0.0007407038 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) = -465.8247 siesta: Atomic forces (eV/Ang): 1 0.169232 -0.715752 -0.062969 2 0.429213 0.393252 0.025706 3 -0.641418 0.219803 -0.215794 ---------------------------------------- Tot -0.042973 -0.102697 -0.253058 ---------------------------------------- Max 0.715752 Res 0.393098 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.715752 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.30 -2.60 -1.08 -0.22 -0.89 -0.44 (Free)E + p*V (eV/cell) -465.2306 Target enthalpy (eV/cell) -465.8247 siesta: Stress tensor (static) (eV/Ang**3): -0.002023 -0.000162 -0.000482 -0.000163 -0.001079 0.000166 -0.000484 0.000166 -0.000493 siesta: Pressure (static): 1.91970226 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002057 -0.000276 -0.000554 -0.000277 -0.001623 -0.000137 -0.000556 -0.000138 -0.000672 siesta: Pressure (total): 2.32405650 kBar siesta: Temp_ion = 609.642 K ==================================== Begin MD step = 14 ==================================== outcoor: Atomic coordinates (Ang): 0.01077492 0.00462321 0.01225498 1 1 O 0.63934778 0.73135526 0.02436342 2 2 H -0.82102185 0.37286540 -0.28533621 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: 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) = 100.000 107.960 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 = 5054 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.837598 -465.825903 -465.825903 0.006167 -2.013832 0.022343 scf: 2 -465.825870 -465.825916 -465.825916 0.001038 -1.998839 0.030890 scf: 3 -465.825957 -465.825945 -465.825945 0.000549 -2.007174 0.002720 scf: 4 -465.825947 -465.825946 -465.825946 0.000036 -2.007313 0.001749 scf: 5 -465.825947 -465.825946 -465.825946 0.000056 -2.007434 0.000716 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000555895 max |H_out - H_in| (eV) : 0.0007155612 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) = -465.8259 siesta: Atomic forces (eV/Ang): 1 0.242968 -0.698503 -0.044341 2 0.325142 0.339673 0.010671 3 -0.611658 0.250116 -0.220433 ---------------------------------------- Tot -0.043548 -0.108714 -0.254102 ---------------------------------------- Max 0.698503 Res 0.373480 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.698503 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.97 -2.47 -1.09 -0.19 -0.88 -0.24 (Free)E + p*V (eV/cell) -465.2693 Target enthalpy (eV/cell) -465.8259 siesta: Stress tensor (static) (eV/Ang**3): -0.001809 -0.000020 -0.000467 -0.000021 -0.001008 0.000191 -0.000469 0.000191 -0.000496 siesta: Pressure (static): 1.76922027 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001853 -0.000150 -0.000550 -0.000151 -0.001543 -0.000116 -0.000552 -0.000116 -0.000681 siesta: Pressure (total): 2.17723247 kBar siesta: Temp_ion = 614.322 K ==================================== Begin MD step = 15 ==================================== outcoor: Atomic coordinates (Ang): 0.01078120 0.00508600 0.01228843 1 1 O 0.64113215 0.73270282 0.02568515 2 2 H -0.82346954 0.36413160 -0.29067480 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: 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) = 100.000 107.960 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 = 5052 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.841237 -465.826810 -465.826810 0.006237 -1.986072 0.017184 scf: 2 -465.826804 -465.826829 -465.826829 0.000836 -1.974295 0.022256 scf: 3 -465.826858 -465.826849 -465.826849 0.000421 -1.980569 0.002325 scf: 4 -465.826850 -465.826849 -465.826849 0.000032 -1.980768 0.001601 scf: 5 -465.826850 -465.826850 -465.826850 0.000059 -1.980971 0.000633 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000589885 max |H_out - H_in| (eV) : 0.0006327504 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) = -465.8268 siesta: Atomic forces (eV/Ang): 1 0.304117 -0.667010 -0.031479 2 0.215452 0.280127 -0.005444 3 -0.563201 0.273301 -0.218581 ---------------------------------------- Tot -0.043632 -0.113582 -0.255505 ---------------------------------------- Max 0.667010 Res 0.350074 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.667010 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.56 -2.31 -1.10 -0.16 -0.85 -0.04 (Free)E + p*V (eV/cell) -465.3184 Target enthalpy (eV/cell) -465.8268 siesta: Stress tensor (static) (eV/Ang**3): -0.001546 0.000119 -0.000436 0.000118 -0.000914 0.000211 -0.000438 0.000211 -0.000494 siesta: Pressure (static): 1.57765995 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001600 -0.000026 -0.000530 -0.000027 -0.001440 -0.000098 -0.000531 -0.000098 -0.000685 siesta: Pressure (total): 1.98880380 kBar siesta: Temp_ion = 617.823 K ==================================== Begin MD step = 16 ==================================== outcoor: Atomic coordinates (Ang): 0.01079476 0.00553281 0.01232113 1 1 O 0.64299827 0.73415664 0.02700482 2 2 H -0.82613090 0.35550149 -0.29609632 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: 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) = 100.000 107.960 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 = 5042 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.844124 -465.827311 -465.827311 0.006292 -1.960265 0.016630 scf: 2 -465.827321 -465.827334 -465.827334 0.000733 -1.951499 0.014241 scf: 3 -465.827354 -465.827347 -465.827347 0.000304 -1.955893 0.002141 scf: 4 -465.827348 -465.827348 -465.827348 0.000034 -1.956124 0.001537 scf: 5 -465.827348 -465.827348 -465.827348 0.000064 -1.956404 0.000434 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000638905 max |H_out - H_in| (eV) : 0.0004342194 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 0.350923 -0.625263 -0.024160 2 0.102587 0.216661 -0.022457 3 -0.497173 0.289684 -0.210267 ---------------------------------------- Tot -0.043663 -0.118918 -0.256884 ---------------------------------------- Max 0.625263 Res 0.324545 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.625263 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.09 -2.12 -1.10 -0.13 -0.79 0.14 (Free)E + p*V (eV/cell) -465.3748 Target enthalpy (eV/cell) -465.8273 siesta: Stress tensor (static) (eV/Ang**3): -0.001244 0.000249 -0.000391 0.000249 -0.000809 0.000228 -0.000392 0.000228 -0.000488 siesta: Pressure (static): 1.35660445 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.001307 0.000091 -0.000495 0.000090 -0.001324 -0.000084 -0.000496 -0.000084 -0.000684 siesta: Pressure (total): 1.77009150 kBar siesta: Temp_ion = 619.727 K ==================================== Begin MD step = 17 ==================================== outcoor: Atomic coordinates (Ang): 0.01081672 0.00596465 0.01235325 1 1 O 0.64490329 0.73569266 0.02831597 2 2 H -0.82898087 0.34698127 -0.30159760 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: 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) = 100.000 107.960 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 = 5016 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.846085 -465.827280 -465.827280 0.006331 -1.936594 0.017059 scf: 2 -465.827299 -465.827304 -465.827304 0.000644 -1.930565 0.012305 scf: 3 -465.827320 -465.827314 -465.827314 0.000232 -1.933331 0.002532 scf: 4 -465.827315 -465.827314 -465.827314 0.000034 -1.933540 0.001696 scf: 5 -465.827315 -465.827315 -465.827315 0.000072 -1.933888 0.000244 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000723844 max |H_out - H_in| (eV) : 0.0002441246 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 0.383005 -0.575405 -0.022361 2 -0.011816 0.151067 -0.040367 3 -0.413761 0.300392 -0.195161 ---------------------------------------- Tot -0.042571 -0.123946 -0.257888 ---------------------------------------- Max 0.575405 Res 0.298589 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.575405 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.56 -1.92 -1.08 -0.11 -0.71 0.33 (Free)E + p*V (eV/cell) -465.4386 Target enthalpy (eV/cell) -465.8273 siesta: Stress tensor (static) (eV/Ang**3): -0.000901 0.000374 -0.000331 0.000373 -0.000694 0.000242 -0.000331 0.000242 -0.000475 siesta: Pressure (static): 1.10576037 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000973 0.000204 -0.000443 0.000204 -0.001197 -0.000071 -0.000443 -0.000071 -0.000677 siesta: Pressure (total): 1.52052170 kBar siesta: Temp_ion = 619.611 K ==================================== Begin MD step = 18 ==================================== outcoor: Atomic coordinates (Ang): 0.01084786 0.00638271 0.01238483 1 1 O 0.64680384 0.73728600 0.02961181 2 2 H -0.83198780 0.33857501 -0.30717293 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: 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) = 100.000 107.960 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 -465.846995 -465.826630 -465.826630 0.006349 -1.915218 0.017264 scf: 2 -465.826650 -465.826652 -465.826652 0.000570 -1.911529 0.010773 scf: 3 -465.826667 -465.826661 -465.826661 0.000221 -1.912993 0.002633 scf: 4 -465.826662 -465.826662 -465.826662 0.000034 -1.913126 0.001755 scf: 5 -465.826662 -465.826662 -465.826662 0.000076 -1.913465 0.000247 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000764012 max |H_out - H_in| (eV) : 0.0002474815 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) = -465.8267 siesta: Atomic forces (eV/Ang): 1 0.400136 -0.519994 -0.026241 2 -0.125422 0.085150 -0.058824 3 -0.315154 0.306493 -0.173320 ---------------------------------------- Tot -0.040440 -0.128351 -0.258385 ---------------------------------------- Max 0.519994 Res 0.275062 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.519994 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.97 -1.71 -1.07 -0.10 -0.60 0.50 (Free)E + p*V (eV/cell) -465.5073 Target enthalpy (eV/cell) -465.8267 siesta: Stress tensor (static) (eV/Ang**3): -0.000530 0.000490 -0.000257 0.000489 -0.000574 0.000252 -0.000257 0.000252 -0.000458 siesta: Pressure (static): 0.83439447 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000608 0.000311 -0.000376 0.000311 -0.001065 -0.000062 -0.000377 -0.000062 -0.000665 siesta: Pressure (total): 1.24907795 kBar siesta: Temp_ion = 617.075 K ==================================== Begin MD step = 19 ==================================== outcoor: Atomic coordinates (Ang): 0.01088858 0.00678832 0.01241579 1 1 O 0.64865680 0.73891163 0.03088533 2 2 H -0.83511429 0.33028503 -0.31281400 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: 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) = 100.000 107.960 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 = 5004 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.846731 -465.825265 -465.825265 0.006357 -1.896262 0.017292 scf: 2 -465.825284 -465.825287 -465.825287 0.000553 -1.894372 0.010917 scf: 3 -465.825301 -465.825296 -465.825296 0.000217 -1.894889 0.002528 scf: 4 -465.825296 -465.825296 -465.825296 0.000035 -1.894937 0.001749 scf: 5 -465.825296 -465.825296 -465.825296 0.000069 -1.895181 0.000339 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000685594 max |H_out - H_in| (eV) : 0.0003387599 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) = -465.8253 siesta: Atomic forces (eV/Ang): 1 0.401690 -0.461465 -0.035129 2 -0.236458 0.020504 -0.077641 3 -0.203646 0.309543 -0.144731 ---------------------------------------- Tot -0.038414 -0.131419 -0.257501 ---------------------------------------- Max 0.461465 Res 0.257366 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.461465 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.35 -1.49 -1.04 -0.09 -0.47 0.66 (Free)E + p*V (eV/cell) -465.5804 Target enthalpy (eV/cell) -465.8253 siesta: Stress tensor (static) (eV/Ang**3): -0.000133 0.000595 -0.000170 0.000595 -0.000451 0.000260 -0.000170 0.000260 -0.000436 siesta: Pressure (static): 0.54509316 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000216 0.000411 -0.000295 0.000410 -0.000930 -0.000054 -0.000296 -0.000054 -0.000648 siesta: Pressure (total): 0.95807977 kBar siesta: Temp_ion = 611.788 K ==================================== Begin MD step = 20 ==================================== outcoor: Atomic coordinates (Ang): 0.01093891 0.00718287 0.01244591 1 1 O 0.65042006 0.74054504 0.03212940 2 2 H -0.83831804 0.32211247 -0.31850999 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: 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) = 100.000 107.960 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 = 5008 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.845218 -465.823129 -465.823129 0.006364 -1.879680 0.017263 scf: 2 -465.823144 -465.823148 -465.823148 0.000541 -1.879275 0.010996 scf: 3 -465.823163 -465.823158 -465.823158 0.000217 -1.879019 0.002336 scf: 4 -465.823158 -465.823158 -465.823158 0.000035 -1.878992 0.001702 scf: 5 -465.823158 -465.823158 -465.823158 0.000059 -1.879144 0.000499 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000591572 max |H_out - H_in| (eV) : 0.0004987894 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) = -465.8232 siesta: Atomic forces (eV/Ang): 1 0.390093 -0.403259 -0.048481 2 -0.343009 -0.041021 -0.096604 3 -0.082914 0.310139 -0.110030 ---------------------------------------- Tot -0.035830 -0.134141 -0.255115 ---------------------------------------- Max 0.403259 Res 0.249662 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.403259 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.31 -1.28 -1.00 -0.07 -0.32 0.81 (Free)E + p*V (eV/cell) -465.6550 Target enthalpy (eV/cell) -465.8232 siesta: Stress tensor (static) (eV/Ang**3): 0.000276 0.000691 -0.000071 0.000691 -0.000332 0.000266 -0.000072 0.000266 -0.000409 siesta: Pressure (static): 0.24824066 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000191 0.000504 -0.000200 0.000504 -0.000798 -0.000046 -0.000201 -0.000046 -0.000624 siesta: Pressure (total): 0.65768849 kBar siesta: Temp_ion = 603.530 K siesta: Program's energy decomposition (eV): siesta: Ebs = -103.241556 siesta: Eions = 815.854478 siesta: Ena = 175.088041 siesta: Ekin = 352.894003 siesta: Enl = -62.841393 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -2.947026 siesta: DUscf = 0.766537 siesta: DUext = 0.000000 siesta: Exc = -112.928841 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.156019 siesta: Eharris = -465.667140 siesta: Etot = -465.667139 siesta: FreeEng = -465.667139 siesta: Final energy (eV): siesta: Band Struct. = -103.241556 siesta: Kinetic = 352.894003 siesta: Hartree = 415.380290 siesta: Edftu = 0.000000 siesta: Eso = 0.000000 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -112.928841 siesta: Ion-electron = -1138.933270 siesta: Ion-ion = 17.764660 siesta: Ekinion = 0.156019 siesta: Total = -465.667139 siesta: Fermi = -1.879144 siesta: Atomic forces (eV/Ang): siesta: 1 0.390093 -0.403259 -0.048481 siesta: 2 -0.343009 -0.041021 -0.096604 siesta: 3 -0.082914 0.310139 -0.110030 siesta: ---------------------------------------- siesta: Tot -0.035830 -0.134141 -0.255115 siesta: Stress tensor (static) (eV/Ang**3): siesta: 0.000276 0.000691 -0.000071 siesta: 0.000691 -0.000332 0.000266 siesta: -0.000072 0.000266 -0.000409 siesta: Cell volume = 409.600000 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00000169 0.00000194 Ry/Bohr**3 siesta: 0.00015494 0.00017848 eV/Ang**3 siesta: 0.24824066 0.28596547 kBar (Free)E+ p_basis*V_orbitals = -465.237991 (Free)Eharris+ p_basis*V_orbitals = -465.237991 siesta: Electric dipole (a.u.) = -0.098717 0.493917 -0.147951 siesta: Electric dipole (Debye) = -0.250913 1.255413 -0.376055 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 23:12:56 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 23:12:57 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input reinit: Dumped input in INPUT_TMP.08870 ************************** Dump of input data file **************************** SystemName Water molecule -- md verlet 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 Verlet MD.InitialTemperature 600 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 verlet 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 WARNING: h2o.VERLET_RESTART not found--reading only XV file and moving back 1 time step using Euler siesta: Atomic coordinates (Bohr) and species siesta: 0.02068 0.01356 0.02352 1 1 siesta: 1.22899 1.39941 0.06068 2 2 siesta: -1.58422 0.60882 -0.60194 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 = Verlet 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: Perform a MD quench = F 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): 0.01094358 0.00717805 0.01244532 1 1 O 0.65035500 0.74053726 0.03211107 2 2 H -0.83833377 0.32217130 -0.31853086 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 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 = 5008 stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -81.381907 siesta: Eions = 815.854478 siesta: Ena = 175.088001 siesta: Ekin = 376.395689 siesta: Enl = -68.955909 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -16.972909 siesta: DUscf = 2.091072 siesta: DUext = 0.000000 siesta: Exc = -116.798708 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -467.075475 siesta: Etot = -465.007242 siesta: FreeEng = -465.007242 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -467.075475 -465.007242 -465.007242 1.455125 -4.169504 7.243025 timer: Routine,Calls,Time,% = IterSCF 1 0.021 1.55 scf: 2 -466.215583 -465.723676 -465.723676 0.055936 -2.969817 2.796687 scf: 3 -465.836758 -465.818463 -465.818463 0.026979 -2.172878 0.339013 scf: 4 -465.824200 -465.821519 -465.821519 0.009712 -2.100462 0.261222 scf: 5 -465.823786 -465.823073 -465.823073 0.019398 -1.903769 0.064105 scf: 6 -465.823188 -465.823137 -465.823137 0.000942 -1.867747 0.034743 scf: 7 -465.823223 -465.823183 -465.823183 0.000825 -1.867782 0.022292 scf: 8 -465.823220 -465.823203 -465.823203 0.000704 -1.870317 0.013852 scf: 9 -465.823211 -465.823208 -465.823208 0.000504 -1.874663 0.006731 scf: 10 -465.823207 -465.823207 -465.823207 0.000198 -1.877969 0.002483 scf: 11 -465.823208 -465.823208 -465.823208 0.000012 -1.879156 0.001992 scf: 12 -465.823208 -465.823208 -465.823208 0.000014 -1.879747 0.001087 scf: 13 -465.823208 -465.823208 -465.823208 0.000015 -1.879834 0.000547 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000154296 max |H_out - H_in| (eV) : 0.0005471635 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) = -465.8232 siesta: E_KS - E_eggbox = -465.8232 siesta: Atomic forces (eV/Ang): 1 0.386384 -0.404584 -0.049337 2 -0.340970 -0.039044 -0.096727 3 -0.081249 0.309517 -0.109022 ---------------------------------------- Tot -0.035835 -0.134111 -0.255086 ---------------------------------------- Max 0.404584 Res 0.248740 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.404584 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.31 -1.26 -1.00 -0.07 -0.32 0.80 (Free)E + p*V (eV/cell) -465.6562 Target enthalpy (eV/cell) -465.8232 siesta: Stress tensor (static) (eV/Ang**3): 0.000276 0.000687 -0.000070 0.000687 -0.000335 0.000266 -0.000070 0.000266 -0.000408 siesta: Pressure (static): 0.24937643 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000192 0.000500 -0.000201 0.000500 -0.000788 -0.000045 -0.000201 -0.000045 -0.000627 siesta: Pressure (total): 0.65329788 kBar siesta: Temp_ion = 603.530 K ==================================== Begin MD step = 2 ==================================== outcoor: Atomic coordinates (Ang): 0.01100322 0.00756293 0.01247427 1 1 O 0.65198852 0.74215549 0.03331847 2 2 H -0.84156866 0.31411629 -0.32426839 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: 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) = 100.000 107.960 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 = 5002 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.842499 -465.820263 -465.820263 0.006362 -1.865504 0.017321 scf: 2 -465.820273 -465.820281 -465.820281 0.000546 -1.866573 0.011691 scf: 3 -465.820297 -465.820291 -465.820291 0.000221 -1.865524 0.002103 scf: 4 -465.820292 -465.820291 -465.820291 0.000037 -1.865429 0.001632 scf: 5 -465.820292 -465.820292 -465.820292 0.000055 -1.865509 0.000702 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000545059 max |H_out - H_in| (eV) : 0.0007019773 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 0.362047 -0.347728 -0.067031 2 -0.441616 -0.096418 -0.115472 3 0.045485 0.307194 -0.070202 ---------------------------------------- Tot -0.034084 -0.136952 -0.252706 ---------------------------------------- Max 0.441616 Res 0.252874 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.441616 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.97 -1.08 -0.95 -0.07 -0.15 0.94 (Free)E + p*V (eV/cell) -465.7300 Target enthalpy (eV/cell) -465.8203 siesta: Stress tensor (static) (eV/Ang**3): 0.000693 0.000772 0.000037 0.000772 -0.000221 0.000269 0.000036 0.000269 -0.000377 siesta: Pressure (static): -0.05081471 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000608 0.000586 -0.000094 0.000585 -0.000674 -0.000041 -0.000095 -0.000041 -0.000595 siesta: Pressure (total): 0.35310675 kBar siesta: Temp_ion = 592.276 K ==================================== Begin MD step = 3 ==================================== outcoor: Atomic coordinates (Ang): 0.01107152 0.00793949 0.01250161 1 1 O 0.65345451 0.74373714 0.03448205 2 2 H -0.84478630 0.30617781 -0.33003255 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: 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) = 100.000 107.960 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 = 4997 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.838524 -465.816610 -465.816610 0.006340 -1.853636 0.016751 scf: 2 -465.816617 -465.816626 -465.816626 0.000592 -1.855394 0.013035 scf: 3 -465.816641 -465.816636 -465.816636 0.000229 -1.853999 0.001967 scf: 4 -465.816637 -465.816636 -465.816636 0.000037 -1.853888 0.001560 scf: 5 -465.816637 -465.816636 -465.816636 0.000053 -1.853948 0.000719 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000530949 max |H_out - H_in| (eV) : 0.0007191727 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) = -465.8166 siesta: Atomic forces (eV/Ang): 1 0.326271 -0.296594 -0.087647 2 -0.535300 -0.148109 -0.134590 3 0.175303 0.303412 -0.028311 ---------------------------------------- Tot -0.033726 -0.141291 -0.250549 ---------------------------------------- Max 0.535300 Res 0.269215 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.535300 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.64 -0.89 -0.90 -0.05 0.03 1.06 (Free)E + p*V (eV/cell) -465.8040 Target enthalpy (eV/cell) -465.8166 siesta: Stress tensor (static) (eV/Ang**3): 0.001109 0.000848 0.000151 0.000847 -0.000118 0.000273 0.000150 0.000273 -0.000342 siesta: Pressure (static): -0.34678193 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.001026 0.000665 0.000021 0.000664 -0.000557 -0.000034 0.000020 -0.000034 -0.000562 siesta: Pressure (total): 0.04960744 kBar siesta: Temp_ion = 578.181 K ==================================== Begin MD step = 4 ==================================== outcoor: Atomic coordinates (Ang): 0.01114764 0.00830894 0.01252685 1 1 O 0.65471741 0.74526260 0.03559458 2 2 H -0.84793742 0.29835444 -0.33580746 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: 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) = 100.000 107.960 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 = 4999 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.833446 -465.812303 -465.812303 0.006300 -1.844005 0.016242 scf: 2 -465.812308 -465.812317 -465.812317 0.000628 -1.846228 0.013957 scf: 3 -465.812333 -465.812328 -465.812328 0.000250 -1.844594 0.001863 scf: 4 -465.812328 -465.812328 -465.812328 0.000037 -1.844474 0.001496 scf: 5 -465.812328 -465.812328 -465.812328 0.000052 -1.844521 0.000713 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000520274 max |H_out - H_in| (eV) : 0.0007134945 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) = -465.8123 siesta: Atomic forces (eV/Ang): 1 0.281016 -0.251517 -0.110640 2 -0.620589 -0.193302 -0.153422 3 0.306461 0.298658 0.015471 ---------------------------------------- Tot -0.033112 -0.146161 -0.248591 ---------------------------------------- Max 0.620589 Res 0.295120 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.620589 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.31 -0.72 -0.84 -0.04 0.23 1.18 (Free)E + p*V (eV/cell) -465.8760 Target enthalpy (eV/cell) -465.8123 siesta: Stress tensor (static) (eV/Ang**3): 0.001519 0.000914 0.000271 0.000913 -0.000026 0.000277 0.000270 0.000277 -0.000303 siesta: Pressure (static): -0.63613230 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.001442 0.000737 0.000144 0.000736 -0.000452 -0.000026 0.000142 -0.000026 -0.000524 siesta: Pressure (total): -0.24917627 kBar siesta: Temp_ion = 561.548 K ==================================== Begin MD step = 5 ==================================== outcoor: Atomic coordinates (Ang): 0.01123049 0.00867237 0.01254944 1 1 O 0.65574489 0.74671473 0.03664891 2 2 H -0.85097229 0.29064437 -0.34157650 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: 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) = 100.000 107.960 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 = 5003 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.827396 -465.807450 -465.807450 0.006241 -1.836546 0.015603 scf: 2 -465.807454 -465.807463 -465.807463 0.000641 -1.838816 0.013727 scf: 3 -465.807477 -465.807472 -465.807472 0.000256 -1.837177 0.001814 scf: 4 -465.807473 -465.807473 -465.807473 0.000035 -1.837061 0.001431 scf: 5 -465.807473 -465.807473 -465.807473 0.000050 -1.837106 0.000679 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000498483 max |H_out - H_in| (eV) : 0.0006792670 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) = -465.8075 siesta: Atomic forces (eV/Ang): 1 0.227727 -0.214215 -0.135201 2 -0.696566 -0.231212 -0.171773 3 0.435994 0.293935 0.060143 ---------------------------------------- Tot -0.032845 -0.151491 -0.246830 ---------------------------------------- Max 0.696566 Res 0.327329 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.696566 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.95 -0.58 -0.77 -0.03 0.43 1.28 (Free)E + p*V (eV/cell) -465.9443 Target enthalpy (eV/cell) -465.8075 siesta: Stress tensor (static) (eV/Ang**3): 0.001914 0.000969 0.000393 0.000968 0.000053 0.000280 0.000392 0.000280 -0.000261 siesta: Pressure (static): -0.91101141 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.001844 0.000801 0.000271 0.000801 -0.000360 -0.000017 0.000270 -0.000017 -0.000482 siesta: Pressure (total): -0.53518746 kBar siesta: Temp_ion = 542.819 K ==================================== Begin MD step = 6 ==================================== outcoor: Atomic coordinates (Ang): 0.01131879 0.00903067 0.01256879 1 1 O 0.65650812 0.74807914 0.03763807 2 2 H -0.85384176 0.28304581 -0.34732272 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: 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) = 100.000 107.960 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 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 38 = 98800 PhiOnMesh: Number of (b)points on node 0 = 2160 PhiOnMesh: nlist on node 0 = 4721 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.820552 -465.802195 -465.802195 0.006164 -1.831091 0.014853 scf: 2 -465.802201 -465.802208 -465.802208 0.000630 -1.833008 0.012387 scf: 3 -465.802220 -465.802216 -465.802216 0.000247 -1.831590 0.001726 scf: 4 -465.802216 -465.802216 -465.802216 0.000033 -1.831489 0.001356 scf: 5 -465.802216 -465.802216 -465.802216 0.000046 -1.831543 0.000624 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000461621 max |H_out - H_in| (eV) : 0.0006237034 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) = -465.8022 siesta: Atomic forces (eV/Ang): 1 0.167753 -0.185814 -0.160421 2 -0.762731 -0.261349 -0.189595 3 0.561420 0.290115 0.104724 ---------------------------------------- Tot -0.033558 -0.157048 -0.245292 ---------------------------------------- Max 0.762731 Res 0.362819 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.762731 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 3.56 -0.45 -0.70 -0.01 0.64 1.37 (Free)E + p*V (eV/cell) -466.0077 Target enthalpy (eV/cell) -465.8022 siesta: Stress tensor (static) (eV/Ang**3): 0.002286 0.001013 0.000515 0.001012 0.000117 0.000285 0.000514 0.000285 -0.000218 siesta: Pressure (static): -1.16703114 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002225 0.000857 0.000401 0.000857 -0.000283 -0.000007 0.000399 -0.000007 -0.000437 siesta: Pressure (total): -0.80374177 kBar siesta: Temp_ion = 522.546 K ==================================== Begin MD step = 7 ==================================== outcoor: Atomic coordinates (Ang): 0.01141111 0.00938452 0.01258430 1 1 O 0.65698198 0.74934441 0.03855530 2 2 H -0.85649824 0.27555731 -0.35302921 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: 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) = 100.000 107.960 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 = 4852 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.813121 -465.796710 -465.796710 0.006070 -1.827426 0.014004 scf: 2 -465.796724 -465.796728 -465.796728 0.000597 -1.828619 0.010012 scf: 3 -465.796732 -465.796729 -465.796729 0.000224 -1.827628 0.001654 scf: 4 -465.796729 -465.796729 -465.796729 0.000029 -1.827555 0.001265 scf: 5 -465.796729 -465.796729 -465.796729 0.000041 -1.827631 0.000540 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000414555 max |H_out - H_in| (eV) : 0.0005402997 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) = -465.7967 siesta: Atomic forces (eV/Ang): 1 0.103477 -0.167290 -0.185712 2 -0.818399 -0.283118 -0.206627 3 0.681031 0.287994 0.148540 ---------------------------------------- Tot -0.033891 -0.162414 -0.243799 ---------------------------------------- Max 0.818399 Res 0.399252 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.818399 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 4.14 -0.36 -0.63 0.01 0.85 1.45 (Free)E + p*V (eV/cell) -466.0655 Target enthalpy (eV/cell) -465.7967 siesta: Stress tensor (static) (eV/Ang**3): 0.002634 0.001048 0.000635 0.001048 0.000165 0.000290 0.000634 0.000290 -0.000175 siesta: Pressure (static): -1.40106957 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002582 0.000907 0.000530 0.000906 -0.000223 0.000005 0.000529 0.000005 -0.000390 siesta: Pressure (total): -1.05134801 kBar siesta: Temp_ion = 501.354 K ==================================== Begin MD step = 8 ==================================== outcoor: Atomic coordinates (Ang): 0.01150590 0.00973436 0.01259536 1 1 O 0.65714538 0.75050227 0.03939414 2 2 H -0.85889636 0.26817807 -0.35867935 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: 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) = 100.000 107.960 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 = 4857 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.805324 -465.791171 -465.791171 0.005964 -1.825306 0.013076 scf: 2 -465.791177 -465.791178 -465.791178 0.000542 -1.825438 0.008238 scf: 3 -465.791186 -465.791183 -465.791183 0.000187 -1.825047 0.001569 scf: 4 -465.791183 -465.791183 -465.791183 0.000024 -1.825028 0.001156 scf: 5 -465.791178 -465.791178 -465.791178 0.000038 -1.825152 0.000384 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000381248 max |H_out - H_in| (eV) : 0.0003840590 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) = -465.7912 siesta: Atomic forces (eV/Ang): 1 0.036129 -0.159352 -0.209978 2 -0.862877 -0.296079 -0.222750 3 0.791800 0.287704 0.190440 ---------------------------------------- Tot -0.034948 -0.167726 -0.242288 ---------------------------------------- Max 0.862877 Res 0.434436 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.862877 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 4.65 -0.29 -0.55 0.03 1.05 1.51 (Free)E + p*V (eV/cell) -466.1155 Target enthalpy (eV/cell) -465.7912 siesta: Stress tensor (static) (eV/Ang**3): 0.002942 0.001072 0.000749 0.001071 0.000194 0.000296 0.000748 0.000296 -0.000133 siesta: Pressure (static): -1.60424565 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002900 0.000946 0.000655 0.000945 -0.000181 0.000019 0.000654 0.000019 -0.000344 siesta: Pressure (total): -1.26870723 kBar siesta: Temp_ion = 479.921 K ==================================== Begin MD step = 9 ==================================== outcoor: Atomic coordinates (Ang): 0.01160157 0.01008039 0.01260140 1 1 O 0.65698142 0.75154780 0.04014849 2 2 H -0.86099410 0.26090797 -0.36425724 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: 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) = 100.000 107.960 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 = 4853 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.797365 -465.785737 -465.785737 0.005844 -1.824466 0.012076 scf: 2 -465.785750 -465.785749 -465.785749 0.000526 -1.823227 0.007496 scf: 3 -465.785755 -465.785753 -465.785753 0.000160 -1.823592 0.001483 scf: 4 -465.785753 -465.785753 -465.785753 0.000019 -1.823662 0.001043 scf: 5 -465.785753 -465.785753 -465.785753 0.000043 -1.823903 0.000226 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000428280 max |H_out - H_in| (eV) : 0.0002264373 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) = -465.7858 siesta: Atomic forces (eV/Ang): 1 -0.032643 -0.162575 -0.232650 2 -0.896063 -0.300094 -0.237944 3 0.893073 0.289723 0.229940 ---------------------------------------- Tot -0.035633 -0.172946 -0.240654 ---------------------------------------- Max 0.896063 Res 0.467335 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.896063 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.10 -0.25 -0.48 0.06 1.24 1.56 (Free)E + p*V (eV/cell) -466.1581 Target enthalpy (eV/cell) -465.7858 siesta: Stress tensor (static) (eV/Ang**3): 0.003214 0.001085 0.000856 0.001085 0.000206 0.000303 0.000855 0.000303 -0.000092 siesta: Pressure (static): -1.77779049 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003181 0.000976 0.000775 0.000976 -0.000157 0.000035 0.000775 0.000035 -0.000297 siesta: Pressure (total): -1.45659632 kBar siesta: Temp_ion = 458.937 K ==================================== Begin MD step = 10 ==================================== outcoor: Atomic coordinates (Ang): 0.01169645 0.01042253 0.01260186 1 1 O 0.65647753 0.75247950 0.04081256 2 2 H -0.86275303 0.25374778 -0.36974790 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: 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) = 100.000 107.960 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 -465.789475 -465.780590 -465.780590 0.005712 -1.824612 0.010963 scf: 2 -465.780603 -465.780601 -465.780601 0.000511 -1.821810 0.006681 scf: 3 -465.780607 -465.780604 -465.780604 0.000159 -1.823059 0.001418 scf: 4 -465.780605 -465.780605 -465.780605 0.000018 -1.823223 0.000963 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000180429 max |H_out - H_in| (eV) : 0.0009631713 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) = -465.7806 siesta: Atomic forces (eV/Ang): 1 -0.102003 -0.176953 -0.253473 2 -0.917819 -0.294852 -0.251097 3 0.983028 0.293261 0.265488 ---------------------------------------- Tot -0.036794 -0.178543 -0.239081 ---------------------------------------- Max 0.983028 Res 0.496787 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.983028 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.47 -0.24 -0.40 0.08 1.42 1.59 (Free)E + p*V (eV/cell) -466.1918 Target enthalpy (eV/cell) -465.7806 siesta: Stress tensor (static) (eV/Ang**3): 0.003442 0.001086 0.000953 0.001085 0.000198 0.000310 0.000950 0.000310 -0.000054 siesta: Pressure (static): -1.91551572 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003417 0.000996 0.000887 0.000994 -0.000153 0.000050 0.000884 0.000050 -0.000252 siesta: Pressure (total): -1.60836526 kBar siesta: Temp_ion = 439.080 K ==================================== Begin MD step = 11 ==================================== outcoor: Atomic coordinates (Ang): 0.01178888 0.01076042 0.01259625 1 1 O 0.65562545 0.75329933 0.04138138 2 2 H -0.86413904 0.24669885 -0.37513784 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: 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) = 100.000 107.960 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 = 4855 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.781856 -465.775881 -465.775881 0.005573 -1.825563 0.010035 scf: 2 -465.775890 -465.775891 -465.775891 0.000571 -1.820992 0.008022 scf: 3 -465.775897 -465.775895 -465.775895 0.000242 -1.823302 0.001700 scf: 4 -465.775895 -465.775895 -465.775895 0.000021 -1.823489 0.000930 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000210684 max |H_out - H_in| (eV) : 0.0009295151 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) = -465.7759 siesta: Atomic forces (eV/Ang): 1 -0.169490 -0.201778 -0.271016 2 -0.928229 -0.280612 -0.263657 3 1.060463 0.299564 0.297498 ---------------------------------------- Tot -0.037257 -0.182826 -0.237175 ---------------------------------------- Max 1.060463 Res 0.522343 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.060463 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.78 -0.26 -0.33 0.11 1.58 1.61 (Free)E + p*V (eV/cell) -466.2175 Target enthalpy (eV/cell) -465.7759 siesta: Stress tensor (static) (eV/Ang**3): 0.003626 0.001079 0.001041 0.001077 0.000175 0.000319 0.001038 0.000319 -0.000017 siesta: Pressure (static): -2.02116046 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003607 0.001009 0.000989 0.001006 -0.000164 0.000068 0.000986 0.000069 -0.000209 siesta: Pressure (total): -1.72729976 kBar siesta: Temp_ion = 420.960 K ==================================== Begin MD step = 12 ==================================== outcoor: Atomic coordinates (Ang): 0.01187726 0.01109349 0.01258415 1 1 O 0.65442122 0.75401271 0.04185017 2 2 H -0.86512273 0.23976356 -0.38041492 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: 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) = 100.000 107.960 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 -465.774707 -465.771758 -465.771758 0.005418 -1.827050 0.010076 scf: 2 -465.771758 -465.771765 -465.771765 0.000725 -1.820356 0.014448 scf: 3 -465.771773 -465.771771 -465.771771 0.000352 -1.824087 0.002087 scf: 4 -465.771771 -465.771771 -465.771771 0.000031 -1.824230 0.001143 scf: 5 -465.771771 -465.771771 -465.771771 0.000049 -1.824388 0.000295 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000485203 max |H_out - H_in| (eV) : 0.0002953515 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) = -465.7718 siesta: Atomic forces (eV/Ang): 1 -0.233629 -0.237778 -0.285542 2 -0.927601 -0.257577 -0.275362 3 1.124376 0.309081 0.325703 ---------------------------------------- Tot -0.036853 -0.186275 -0.235202 ---------------------------------------- Max 1.124376 Res 0.543763 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.124376 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 6.00 -0.31 -0.27 0.14 1.73 1.62 (Free)E + p*V (eV/cell) -466.2345 Target enthalpy (eV/cell) -465.7718 siesta: Stress tensor (static) (eV/Ang**3): 0.003764 0.001064 0.001115 0.001063 0.000136 0.000329 0.001114 0.000329 0.000016 siesta: Pressure (static): -2.09182896 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003748 0.001013 0.001079 0.001012 -0.000191 0.000089 0.001077 0.000089 -0.000167 siesta: Pressure (total): -1.81009522 kBar siesta: Temp_ion = 405.059 K ==================================== Begin MD step = 13 ==================================== outcoor: Atomic coordinates (Ang): 0.01196005 0.01142086 0.01256522 1 1 O 0.65286510 0.75462837 0.04221450 2 2 H -0.86567988 0.23294553 -0.38556844 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: 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) = 100.000 107.960 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 = 4850 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.768175 -465.768317 -465.768317 0.005277 -1.828634 0.013258 scf: 2 -465.768307 -465.768321 -465.768321 0.000855 -1.820330 0.019148 scf: 3 -465.768333 -465.768330 -465.768330 0.000440 -1.825142 0.002191 scf: 4 -465.768331 -465.768330 -465.768330 0.000036 -1.825237 0.001258 scf: 5 -465.768331 -465.768331 -465.768331 0.000057 -1.825335 0.000298 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000573807 max |H_out - H_in| (eV) : 0.0002978704 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) = -465.7683 siesta: Atomic forces (eV/Ang): 1 -0.295366 -0.284477 -0.295837 2 -0.915768 -0.225565 -0.285161 3 1.173743 0.319755 0.348129 ---------------------------------------- Tot -0.037391 -0.190287 -0.232869 ---------------------------------------- Max 1.173743 Res 0.560518 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.173743 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 6.14 -0.38 -0.21 0.18 1.85 1.61 (Free)E + p*V (eV/cell) -466.2414 Target enthalpy (eV/cell) -465.7683 siesta: Stress tensor (static) (eV/Ang**3): 0.003850 0.001035 0.001178 0.001034 0.000078 0.000341 0.001177 0.000341 0.000045 siesta: Pressure (static): -2.12169710 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003833 0.001004 0.001156 0.001004 -0.000238 0.000110 0.001155 0.000110 -0.000130 siesta: Pressure (total): -1.85060522 kBar siesta: Temp_ion = 391.777 K ==================================== Begin MD step = 14 ==================================== outcoor: Atomic coordinates (Ang): 0.01203576 0.01174142 0.01253920 1 1 O 0.65096156 0.75515846 0.04247065 2 2 H -0.86579175 0.22624880 -0.39058990 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: 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) = 100.000 107.960 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 = 4841 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.762395 -465.765639 -465.765639 0.005117 -1.830502 0.017279 scf: 2 -465.765612 -465.765639 -465.765639 0.001012 -1.820062 0.025381 scf: 3 -465.765659 -465.765654 -465.765654 0.000547 -1.826309 0.002193 scf: 4 -465.765655 -465.765654 -465.765654 0.000039 -1.826352 0.001324 scf: 5 -465.765655 -465.765654 -465.765654 0.000065 -1.826380 0.000290 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000649752 max |H_out - H_in| (eV) : 0.0002901622 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 -0.352313 -0.341628 -0.301461 2 -0.893558 -0.185132 -0.293545 3 1.207537 0.332135 0.364578 ---------------------------------------- Tot -0.038334 -0.194625 -0.230428 ---------------------------------------- Max 1.207537 Res 0.572711 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.207537 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 6.19 -0.48 -0.16 0.21 1.95 1.58 (Free)E + p*V (eV/cell) -466.2383 Target enthalpy (eV/cell) -465.7657 siesta: Stress tensor (static) (eV/Ang**3): 0.003882 0.000997 0.001224 0.000997 0.000003 0.000354 0.001223 0.000354 0.000067 siesta: Pressure (static): -2.11086986 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003862 0.000987 0.001217 0.000986 -0.000301 0.000134 0.001215 0.000134 -0.000099 siesta: Pressure (total): -1.84866725 kBar siesta: Temp_ion = 381.407 K ==================================== Begin MD step = 15 ==================================== outcoor: Atomic coordinates (Ang): 0.01210303 0.01205379 0.01250596 1 1 O 0.64871904 0.75561832 0.04261543 2 2 H -0.86544551 0.21967808 -0.39547304 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: 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) = 100.000 107.960 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 -465.757434 -465.763742 -465.763742 0.004956 -1.832327 0.021300 scf: 2 -465.763693 -465.763736 -465.763736 0.001166 -1.819753 0.031593 scf: 3 -465.763765 -465.763757 -465.763757 0.000649 -1.827416 0.002166 scf: 4 -465.763758 -465.763758 -465.763758 0.000040 -1.827418 0.001355 scf: 5 -465.763759 -465.763758 -465.763758 0.000069 -1.827386 0.000296 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000686979 max |H_out - H_in| (eV) : 0.0002961707 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) = -465.7638 siesta: Atomic forces (eV/Ang): 1 -0.403704 -0.408070 -0.302188 2 -0.861250 -0.136581 -0.300394 3 1.225609 0.345992 0.374761 ---------------------------------------- Tot -0.039344 -0.198659 -0.227821 ---------------------------------------- Max 1.225609 Res 0.580587 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.225609 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 6.15 -0.61 -0.12 0.25 2.02 1.53 (Free)E + p*V (eV/cell) -466.2256 Target enthalpy (eV/cell) -465.7638 siesta: Stress tensor (static) (eV/Ang**3): 0.003864 0.000949 0.001253 0.000949 -0.000087 0.000368 0.001252 0.000368 0.000083 siesta: Pressure (static): -2.06167916 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003836 0.000959 0.001260 0.000958 -0.000380 0.000158 0.001259 0.000158 -0.000074 siesta: Pressure (total): -1.80641711 kBar siesta: Temp_ion = 374.081 K ==================================== Begin MD step = 16 ==================================== outcoor: Atomic coordinates (Ang): 0.01216063 0.01235640 0.01246548 1 1 O 0.64614978 0.75602636 0.04264626 2 2 H -0.86463432 0.21323861 -0.40021401 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: 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) = 100.000 107.960 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 -465.753351 -465.762628 -465.762628 0.005156 -1.833995 0.025200 scf: 2 -465.762554 -465.762617 -465.762617 0.001313 -1.819361 0.037586 scf: 3 -465.762657 -465.762646 -465.762646 0.000743 -1.828371 0.002288 scf: 4 -465.762647 -465.762647 -465.762647 0.000042 -1.828345 0.001372 scf: 5 -465.762648 -465.762647 -465.762647 0.000077 -1.828261 0.000326 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000772452 max |H_out - H_in| (eV) : 0.0003264774 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) = -465.7626 siesta: Atomic forces (eV/Ang): 1 -0.448499 -0.483207 -0.297621 2 -0.819836 -0.080575 -0.305849 3 1.227575 0.361168 0.378236 ---------------------------------------- Tot -0.040760 -0.202614 -0.225234 ---------------------------------------- Max 1.227575 Res 0.584601 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.227575 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 6.02 -0.76 -0.09 0.29 2.06 1.48 (Free)E + p*V (eV/cell) -466.2036 Target enthalpy (eV/cell) -465.7626 siesta: Stress tensor (static) (eV/Ang**3): 0.003796 0.000893 0.001266 0.000892 -0.000190 0.000383 0.001265 0.000382 0.000093 siesta: Pressure (static): -1.97530740 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003757 0.000922 0.001286 0.000921 -0.000471 0.000184 0.001284 0.000183 -0.000055 siesta: Pressure (total): -1.72494818 kBar siesta: Temp_ion = 369.784 K ==================================== Begin MD step = 17 ==================================== outcoor: Atomic coordinates (Ang): 0.01220750 0.01264743 0.01241788 1 1 O 0.64326951 0.75640384 0.04256106 2 2 H -0.86335743 0.20693615 -0.40481149 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: 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) = 100.000 107.960 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 -465.750153 -465.762259 -465.762259 0.005622 -1.835431 0.028890 scf: 2 -465.762157 -465.762241 -465.762241 0.001448 -1.818866 0.043178 scf: 3 -465.762294 -465.762280 -465.762280 0.000827 -1.829125 0.002481 scf: 4 -465.762281 -465.762280 -465.762280 0.000048 -1.829076 0.001389 scf: 5 -465.762281 -465.762281 -465.762281 0.000087 -1.828951 0.000362 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000874903 max |H_out - H_in| (eV) : 0.0003621526 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) = -465.7623 siesta: Atomic forces (eV/Ang): 1 -0.486440 -0.565442 -0.288130 2 -0.769852 -0.017640 -0.309804 3 1.213697 0.377438 0.374871 ---------------------------------------- Tot -0.042595 -0.205644 -0.223063 ---------------------------------------- Max 1.213697 Res 0.585413 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.213697 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.81 -0.92 -0.07 0.33 2.07 1.40 (Free)E + p*V (eV/cell) -466.1733 Target enthalpy (eV/cell) -465.7623 siesta: Stress tensor (static) (eV/Ang**3): 0.003682 0.000827 0.001264 0.000826 -0.000305 0.000398 0.001263 0.000397 0.000097 siesta: Pressure (static): -1.85530577 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003628 0.000875 0.001295 0.000874 -0.000574 0.000209 0.001294 0.000209 -0.000043 siesta: Pressure (total): -1.60782215 kBar siesta: Temp_ion = 368.359 K ==================================== Begin MD step = 18 ==================================== outcoor: Atomic coordinates (Ang): 0.01224271 0.01292492 0.01236338 1 1 O 0.64009717 0.75677462 0.04235832 2 2 H -0.86162010 0.20077689 -0.40926675 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: 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) = 100.000 107.960 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 = 4821 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.747816 -465.762559 -465.762559 0.006064 -1.836596 0.032283 scf: 2 -465.762430 -465.762535 -465.762535 0.001569 -1.818281 0.048222 scf: 3 -465.762601 -465.762584 -465.762584 0.000901 -1.829661 0.002649 scf: 4 -465.762585 -465.762584 -465.762584 0.000052 -1.829595 0.001488 scf: 5 -465.762585 -465.762585 -465.762585 0.000096 -1.829436 0.000403 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000960678 max |H_out - H_in| (eV) : 0.0004030267 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) = -465.7626 siesta: Atomic forces (eV/Ang): 1 -0.515028 -0.654836 -0.272064 2 -0.712294 0.051322 -0.312315 3 1.183324 0.394356 0.364067 ---------------------------------------- Tot -0.043998 -0.209157 -0.220312 ---------------------------------------- Max 1.183324 Res 0.583470 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.183324 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.52 -1.10 -0.06 0.38 2.05 1.31 (Free)E + p*V (eV/cell) -466.1335 Target enthalpy (eV/cell) -465.7626 siesta: Stress tensor (static) (eV/Ang**3): 0.003518 0.000755 0.001241 0.000754 -0.000432 0.000414 0.001240 0.000413 0.000092 siesta: Pressure (static): -1.69729394 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003445 0.000821 0.001282 0.000820 -0.000689 0.000235 0.001281 0.000235 -0.000039 siesta: Pressure (total): -1.45076394 kBar siesta: Temp_ion = 369.524 K ==================================== Begin MD step = 19 ==================================== outcoor: Atomic coordinates (Ang): 0.01226560 0.01318673 0.01230236 1 1 O 0.63665462 0.75716488 0.04203711 2 2 H -0.85943385 0.19476723 -0.41358391 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: 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) = 100.000 107.960 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 = 4819 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.746287 -465.763431 -465.763431 0.006468 -1.837478 0.035294 scf: 2 -465.763276 -465.763401 -465.763401 0.001672 -1.817645 0.052578 scf: 3 -465.763480 -465.763459 -465.763459 0.000963 -1.829986 0.002799 scf: 4 -465.763460 -465.763460 -465.763460 0.000056 -1.829909 0.001575 scf: 5 -465.763460 -465.763460 -465.763460 0.000103 -1.829724 0.000449 scf: 6 -465.763460 -465.763460 -465.763460 0.000010 -1.829685 0.000260 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000097427 max |H_out - H_in| (eV) : 0.0002600409 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) = -465.7635 siesta: Atomic forces (eV/Ang): 1 -0.533882 -0.749521 -0.249730 2 -0.648530 0.125114 -0.313686 3 1.136501 0.411796 0.345643 ---------------------------------------- Tot -0.045911 -0.212610 -0.217773 ---------------------------------------- Max 1.136501 Res 0.579703 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.136501 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.15 -1.30 -0.07 0.42 2.00 1.22 (Free)E + p*V (eV/cell) -466.0852 Target enthalpy (eV/cell) -465.7635 siesta: Stress tensor (static) (eV/Ang**3): 0.003309 0.000678 0.001200 0.000677 -0.000568 0.000430 0.001199 0.000430 0.000078 siesta: Pressure (static): -1.50592267 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.003215 0.000761 0.001250 0.000761 -0.000812 0.000262 0.001249 0.000262 -0.000045 siesta: Pressure (total): -1.25861299 kBar siesta: Temp_ion = 372.893 K ==================================== Begin MD step = 20 ==================================== outcoor: Atomic coordinates (Ang): 0.01227569 0.01343060 0.01223536 1 1 O 0.63296603 0.75760260 0.04159689 2 2 H -0.85681646 0.18891379 -0.41776993 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: 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) = 100.000 107.960 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 = 4816 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) scf: 1 -465.745492 -465.764754 -465.764754 0.006843 -1.838097 0.037910 scf: 2 -465.764575 -465.764719 -465.764719 0.001756 -1.816996 0.056202 scf: 3 -465.764809 -465.764785 -465.764785 0.001012 -1.830131 0.002930 scf: 4 -465.764787 -465.764786 -465.764786 0.000059 -1.830046 0.001649 scf: 5 -465.764787 -465.764786 -465.764786 0.000109 -1.829840 0.000518 scf: 6 -465.764786 -465.764786 -465.764786 0.000011 -1.829793 0.000309 SCF Convergence by DM+H criterion max |DM_out - DM_in| : 0.0000110611 max |H_out - H_in| (eV) : 0.0003089775 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) = -465.7648 siesta: Atomic forces (eV/Ang): 1 -0.542424 -0.847938 -0.220926 2 -0.579369 0.203037 -0.313582 3 1.073763 0.429257 0.319370 ---------------------------------------- Tot -0.048029 -0.215644 -0.215138 ---------------------------------------- Max 1.073763 Res 0.575083 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.073763 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 4.71 -1.51 -0.10 0.46 1.92 1.11 (Free)E + p*V (eV/cell) -466.0290 Target enthalpy (eV/cell) -465.7648 siesta: Stress tensor (static) (eV/Ang**3): 0.003057 0.000594 0.001140 0.000593 -0.000711 0.000447 0.001140 0.000447 0.000056 siesta: Pressure (static): -1.28307235 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002939 0.000694 0.001197 0.000693 -0.000943 0.000289 0.001196 0.000289 -0.000061 siesta: Pressure (total): -1.03350821 kBar siesta: Temp_ion = 378.000 K siesta: Program's energy decomposition (eV): siesta: Ebs = -102.377839 siesta: Eions = 815.854478 siesta: Ena = 175.055262 siesta: Ekin = 352.539931 siesta: Enl = -62.869075 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -2.691593 siesta: DUscf = 0.782208 siesta: DUext = 0.000000 siesta: Exc = -112.727041 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.097717 siesta: Eharris = -465.667070 siesta: Etot = -465.667070 siesta: FreeEng = -465.667070 siesta: Final energy (eV): siesta: Band Struct. = -102.377839 siesta: Kinetic = 352.539931 siesta: Hartree = 414.202777 siesta: Edftu = 0.000000 siesta: Eso = 0.000000 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -112.727041 siesta: Ion-electron = -1135.626479 siesta: Ion-ion = 15.846026 siesta: Ekinion = 0.097717 siesta: Total = -465.667070 siesta: Fermi = -1.829793 siesta: Atomic forces (eV/Ang): siesta: 1 -0.542424 -0.847938 -0.220926 siesta: 2 -0.579369 0.203037 -0.313582 siesta: 3 1.073763 0.429257 0.319370 siesta: ---------------------------------------- siesta: Tot -0.048029 -0.215644 -0.215138 siesta: Stress tensor (static) (eV/Ang**3): siesta: 0.003057 0.000594 0.001140 siesta: 0.000593 -0.000711 0.000447 siesta: 0.001140 0.000447 0.000056 siesta: Cell volume = 409.600000 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: -0.00000872 0.00000173 Ry/Bohr**3 siesta: -0.00080082 0.00015908 eV/Ang**3 siesta: -1.28307235 0.25487437 kBar (Free)E+ p_basis*V_orbitals = -465.179619 (Free)Eharris+ p_basis*V_orbitals = -465.179619 siesta: Electric dipole (a.u.) = -0.119974 0.436779 -0.192833 siesta: Electric dipole (Debye) = -0.304943 1.110183 -0.490133 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 23:13:01 Job completed