Siesta Version : v4.1-b4-351
Architecture : x86_64-linux-n-62-26-19
Compiler version: GNU Fortran (GCC) 9.3.0
Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto
PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa
Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis
PARALLEL version
NetCDF support
NetCDF-4 support
NetCDF-4 MPI-IO support
METIS ordering support
Lua support
* Running on 8 nodes in parallel
>> Start of run: 22-JAN-2021 21:45:11
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.42597
************************** Dump of input data file ****************************
SystemName Water molecule -- md anneal
SystemLabel h2o
NumberOfAtoms 3
NumberOfSpecies 2
MeshCutoff 100 Ry
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 1 H
%endblock ChemicalSpeciesLabel
LatticeConstant 8.0 Ang
%block LatticeVectors
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 0.8
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1
0.757 0.586 0.000 2
-0.757 0.586 0.000 2
%endblock AtomicCoordinatesAndAtomicSpecies
Solution.Method diagon
MeshCutoff 100 Ry
WriteCoorStep .true.
WriteForces .true.
WriteMDHistory .true.
MD.UseSaveXV T
MD.TypeOfRun Anneal
MD.InitialTemperature 600 K
MD.TargetTemperature 0 K
MD.Initial.Time.Step 1
MD.Final.Time.Step 20
MD.Length.Time.Step 0.2 fs
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: Water molecule -- md anneal
reinit: -----------------------------------------------------------------------
reinit: System Label: h2o
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Atomic number: 8 Label: O
Species number: 2 Atomic number: 1 Label: H
Ground state valence configuration: 2s02 2p04
Reading pseudopotential information in formatted form from O.psf
Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.14
2p( 4.00) rc: 1.14
3d( 0.00) rc: 1.14
4f( 0.00) rc: 1.14
Ground state valence configuration: 1s01
Reading pseudopotential information in formatted form from H.psf
Valence configuration for pseudopotential generation:
1s( 1.00) rc: 1.25
2p( 0.00) rc: 1.25
3d( 0.00) rc: 1.25
4f( 0.00) rc: 1.25
For O, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For H, standard SIESTA heuristics set lmxkb to 2
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
===============================================================================
O Z= 8 Mass= 16.000 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
i=1 nzeta=2 polorb=0 (2s)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
i=1 nzeta=2 polorb=1 (2p)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for O (Z = 8)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Valence charge for ps generation: 6.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.1278
V l=1 = -2*Zval/r beyond r= 1.1278
V l=2 = -2*Zval/r beyond r= 1.1278
V l=3 = -2*Zval/r beyond r= 1.1138
All V_l potentials equal beyond r= 1.1278
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.1278
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910
l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047
l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484
l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 3.305093
energy = -1.723766
kinetic = 1.614911
potential(screened) = -3.338677
potential(ionic) = -11.304675
izeta = 2
rmatch = 2.510382
splitnorm = 0.150000
energy = -1.471299
kinetic = 2.446434
potential(screened) = -3.917732
potential(ionic) = -12.476133
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 3.937239
energy = -0.658841
kinetic = 5.005986
potential(screened) = -5.664827
potential(ionic) = -13.452360
izeta = 2
rmatch = 2.541963
splitnorm = 0.150000
energy = -0.367441
kinetic = 7.530509
potential(screened) = -7.897949
potential(ionic) = -16.611953
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 2p
izeta = 1
rc = 3.937239
energy = 2.398520
kinetic = 4.716729
potential(screened) = -2.318209
potential(ionic) = -8.603170
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
2s( 2.00)
2p( 4.00)
Vna: chval, zval: 6.00000 6.00000
Vna: Cut-off radius for the neutral-atom potential: 3.937239
atom: _________________________________________________________________________
===============================================================================
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=1
i=1 nzeta=2 polorb=1 (1s)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for H (Z = 1)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Valence charge for ps generation: 1.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.2343
V l=1 = -2*Zval/r beyond r= 1.2189
V l=2 = -2*Zval/r beyond r= 1.2189
All V_l potentials equal beyond r= 1.2343
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.2343
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
KBgen: Total number of Kleinman-Bylander projectors: 9
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 1s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 4.828263
energy = -0.449375
kinetic = 0.929372
potential(screened) = -1.378747
potential(ionic) = -1.915047
izeta = 2
rmatch = 3.854947
splitnorm = 0.150000
energy = -0.336153
kinetic = 1.505294
potential(screened) = -1.841447
potential(ionic) = -2.413582
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 1s
izeta = 1
rc = 4.828263
energy = 0.706972
kinetic = 1.396397
potential(screened) = -0.689424
potential(ionic) = -1.169792
atom: Total number of Sankey-type orbitals: 5
atm_pop: Valence configuration (for local Pseudopot. screening):
1s( 1.00)
Vna: chval, zval: 1.00000 1.00000
Vna: Cut-off radius for the neutral-atom potential: 4.828263
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 1 H # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
O 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
3.305 2.510
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
3.937 2.542
1.000 1.000
H 1 # Species label, number of l-shells
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.828 3.855
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
Dumping basis to NetCDF file O.ion.nc
Dumping basis to NetCDF file H.ion.nc
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in Angstroms)
siesta: WARNING: XV file not found
siesta: Atomic coordinates (Bohr) and species
siesta: 0.00000 0.00000 0.00000 1 1
siesta: 1.43052 1.10738 0.00000 2 2
siesta: -1.43052 1.10738 0.00000 2 3
siesta: System type = molecule
initatomlists: Number of atoms, orbitals, and projectors: 3 23 34
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Spin configuration = none
redata: Number of spin components = 1
redata: Time-Reversal Symmetry = T
redata: Spin spiral = F
redata: Long output = F
redata: Number of Atomic Species = 2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = NO
redata: Matel table size (NRTAB) = 1024
redata: Mesh Cutoff = 100.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Min. number of SCF Iter = 0
redata: Max. number of SCF Iter = 1000
redata: SCF convergence failure will abort job
redata: SCF mix quantity = Hamiltonian
redata: Mix DM or H after convergence = F
redata: Recompute H after scf cycle = F
redata: Mix DM in first SCF step = T
redata: Write Pulay info on disk = F
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: Require Harris convergence for SCF = F
redata: Harris energy tolerance for SCF = 0.000100 eV
redata: Require DM convergence for SCF = T
redata: DM tolerance for SCF = 0.000100
redata: Require EDM convergence for SCF = F
redata: EDM tolerance for SCF = 0.001000 eV
redata: Require H convergence for SCF = T
redata: Hamiltonian tolerance for SCF = 0.001000 eV
redata: Require (free) Energy convergence for SCF = F
redata: (free) Energy tolerance for SCF = 0.000100 eV
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = F
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Electronic Temperature = 299.9869 K
redata: Fix the spin of the system = F
redata: Dynamics option = Annealing MD run
redata: Initial MD time step = 1
redata: Final MD time step = 20
redata: Length of MD time step = 0.2000 fs
redata: Initial Temperature of MD run = 600.0000 K
redata: Annealing Option = Temperature and Pressure
redata: Target Temperature = 0.0000 Kelvin
redata: Target Pressure = 0.0000 eV/Ang**3
redata: Annealing Relaxation Time = 100.0000 fs
redata: Approx. Bulk Modulus = 0.6241 eV/Ang**3
mix.SCF: Pulay mixing = Pulay
mix.SCF: Variant = stable
mix.SCF: History steps = 2
mix.SCF: Linear mixing weight = 0.250000
mix.SCF: Mixing weight = 0.250000
mix.SCF: SVD condition = 0.1000E-07
redata: Save all siesta data in one NC = F
redata: ***********************************************************************
%block SCF.Mixers
Pulay
%endblock SCF.Mixers
%block SCF.Mixer.Pulay
# Mixing method
method pulay
variant stable
# Mixing options
weight 0.2500
weight.linear 0.2500
history 2
%endblock SCF.Mixer.Pulay
Size of DM history Fstack: 1
Total number of electrons: 8.000000
Total ionic charge: 8.000000
* ProcessorY, Blocksize: 2 3
* Orbital distribution balance (max,min): 3 2
Kpoints in: 1 . Kpoints trimmed: 1
siesta: k-grid: Number of k-points = 1
siesta: k-grid: Cutoff (effective) = 3.200 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.000
siesta: k-grid: 0 1 0 0.000
siesta: k-grid: 0 0 1 0.000
diag: Algorithm = D&C
diag: Parallel over k = F
diag: Use parallel 2D distribution = T
diag: Parallel block-size = 3
diag: Parallel distribution = 2 x 4
diag: Used triangular part = Lower
diag: Absolute tolerance = 0.100E-15
diag: Orthogonalization factor = 0.100E-05
diag: Memory factor = 1.0000
ts: **************************************************************
ts: Save H and S matrices = F
ts: Save DM and EDM matrices = F
ts: Only save the overlap matrix S = F
ts: **************************************************************
************************ Begin: TS CHECKS AND WARNINGS ************************
************************ End: TS CHECKS AND WARNINGS **************************
====================================
Begin MD step = 1
====================================
outcoor: Atomic coordinates (Ang):
0.00000000 0.00000000 0.00000000 1 1 O
0.75700000 0.58600000 0.00000000 2 2 H
-0.75700000 0.58600000 0.00000000 2 3 H
outcell: Unit cell vectors (Ang):
8.000000 0.000000 0.000000
0.000000 8.000000 0.000000
0.000000 0.000000 6.400000
outcell: Cell vector modules (Ang) : 8.000000 8.000000 6.400000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6000
refcount: 1>
new_DM -- step: 1
Initializing Density Matrix...
DM filled with atomic data:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.960 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 8
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 9: 20
5 10: 25 7: 25 1: 7
6 1: 10 1: 6 9: 20
7 10: 25 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5165
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -82.119669
siesta: Eions = 815.854478
siesta: Ena = 175.155695
siesta: Ekin = 377.531314
siesta: Enl = -69.272321
siesta: Eso = 0.000000
siesta: Edftu = 0.000000
siesta: DEna = -17.548253
siesta: DUscf = 2.107478
siesta: DUext = 0.000000
siesta: Exc = -117.110096
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -466.820729
siesta: Etot = -464.990661
siesta: FreeEng = -464.990661
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -466.820729 -464.990661 -464.990661 1.433758 -4.421566 7.362816
timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.50
scf: 2 -466.222677 -465.720515 -465.720515 0.059267 -3.209848 2.873260
scf: 3 -465.834534 -465.817252 -465.817252 0.028397 -2.390871 0.344099
scf: 4 -465.822842 -465.820237 -465.820237 0.010402 -2.315513 0.265656
scf: 5 -465.822394 -465.821750 -465.821750 0.021596 -2.104162 0.064327
scf: 6 -465.821894 -465.821832 -465.821832 0.000473 -2.074057 0.029944
scf: 7 -465.821907 -465.821875 -465.821875 0.000931 -2.076615 0.020268
scf: 8 -465.821906 -465.821892 -465.821892 0.000897 -2.081282 0.012963
scf: 9 -465.821896 -465.821895 -465.821895 0.000620 -2.087336 0.005007
scf: 10 -465.821894 -465.821895 -465.821895 0.000099 -2.089924 0.002495
scf: 11 -465.821895 -465.821895 -465.821895 0.000039 -2.090352 0.001641
scf: 12 -465.821895 -465.821895 -465.821895 0.000042 -2.090515 0.000723
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000415343
max |H_out - H_in| (eV) : 0.0007228882
SCF cycle converged after 12 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8219
siesta: E_KS - E_eggbox = -465.8219
siesta: Atomic forces (eV/Ang):
1 0.000000 -0.692488 0.000000
2 0.665998 0.319146 -0.000000
3 -0.665998 0.319146 -0.000000
----------------------------------------
Tot -0.000000 -0.054197 0.000000
----------------------------------------
Max 0.692488
Res 0.417713 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.692488 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.36 -2.33 -1.07 -0.00 0.08 0.36
(Free)E + p*V (eV/cell) -465.1609
Target enthalpy (eV/cell) -465.8219
siesta: Stress tensor (static) (eV/Ang**3):
-0.002568 0.000000 0.000000
-0.000000 -0.001104 0.000000
0.000000 0.000000 -0.000417
siesta: Pressure (static): 2.18394413 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002718 0.000223 0.000048
0.000223 -0.001456 -0.000003
0.000048 -0.000003 -0.000667
siesta: Pressure (total): 2.58550296 kBar
Anneal: Kinetic Energy= 1.1399990885723065E-002
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021414919995
siesta: Temp_ion = 598.800 K
====================================
Begin MD step = 2
====================================
outcoor: Atomic coordinates (Ang):
0.00019044 -0.00042345 0.00038829 1 1 O
0.75259901 0.59325569 -0.00010608 2 2 H
-0.75561594 0.58544756 -0.00604507 2 3 H
outcell: Unit cell vectors (Ang):
8.000070 0.000000 0.000000
0.000000 8.000037 0.000000
0.000000 0.000000 6.400014
outcell: Cell vector modules (Ang) : 8.000070 8.000037 6.400014
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6064
refcount: 1>
new_DM -- step: 2
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.958 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 8
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 9: 20
5 10: 25 7: 25 1: 7
6 1: 10 1: 6 9: 20
7 10: 25 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5155
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.816531 -465.820197 -465.820197 0.005374 -2.111905 0.037640
scf: 2 -465.820041 -465.820181 -465.820181 0.001401 -2.135004 0.054259
scf: 3 -465.820284 -465.820257 -465.820257 0.000824 -2.121385 0.003760
scf: 4 -465.820259 -465.820258 -465.820258 0.000040 -2.121377 0.002010
scf: 5 -465.820259 -465.820259 -465.820259 0.000061 -2.121438 0.000702
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000608644
max |H_out - H_in| (eV) : 0.0007022672
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8203
siesta: Atomic forces (eV/Ang):
1 0.094988 -0.645008 -0.005299
2 0.653026 0.266913 0.001257
3 -0.750913 0.332048 -0.006797
----------------------------------------
Tot -0.002899 -0.046047 -0.010840
----------------------------------------
Max 0.750913
Res 0.421234 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.750913 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.56 -2.24 -1.07 0.01 0.06 0.56
(Free)E + p*V (eV/cell) -465.1494
Target enthalpy (eV/cell) -465.8203
siesta: Stress tensor (static) (eV/Ang**3):
-0.002698 0.000124 -0.000011
0.000124 -0.001048 0.000006
-0.000013 0.000006 -0.000417
siesta: Pressure (static): 2.22335278 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002848 0.000347 0.000037
0.000347 -0.001399 0.000003
0.000035 0.000004 -0.000667
siesta: Pressure (total): 2.62410598 kBar
Anneal: Kinetic Energy= 1.1234558161011222E-002
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021393601630
siesta: Temp_ion = 590.110 K
====================================
Begin MD step = 3
====================================
outcoor: Atomic coordinates (Ang):
0.00038278 -0.00086148 0.00077568 1 1 O
0.74845451 0.60059801 -0.00021147 2 2 H
-0.75451950 0.58502199 -0.01208064 2 3 H
outcell: Unit cell vectors (Ang):
8.000142 0.000000 0.000000
0.000000 8.000074 0.000000
0.000000 0.000000 6.400027
outcell: Cell vector modules (Ang) : 8.000142 8.000074 6.400027
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6128
refcount: 1>
new_DM -- step: 3
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.956 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 8
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 9: 20
5 10: 25 7: 25 1: 7
6 1: 10 1: 6 9: 20
7 10: 25 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5157
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.818499 -465.818615 -465.818615 0.005396 -2.142563 0.042768
scf: 2 -465.818396 -465.818584 -465.818584 0.001627 -2.169029 0.063175
scf: 3 -465.818715 -465.818681 -465.818681 0.000964 -2.153253 0.004075
scf: 4 -465.818683 -465.818682 -465.818682 0.000041 -2.153310 0.002201
scf: 5 -465.818684 -465.818683 -465.818683 0.000063 -2.153459 0.000657
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000631754
max |H_out - H_in| (eV) : 0.0006574151
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8187
siesta: Atomic forces (eV/Ang):
1 0.188005 -0.577369 -0.010205
2 0.627017 0.205147 0.002834
3 -0.820516 0.334583 -0.013502
----------------------------------------
Tot -0.005494 -0.037640 -0.020873
----------------------------------------
Max 0.820516
Res 0.420241 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.820516 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.66 -2.11 -1.07 0.02 0.02 0.73
(Free)E + p*V (eV/cell) -465.1509
Target enthalpy (eV/cell) -465.8187
siesta: Stress tensor (static) (eV/Ang**3):
-0.002775 0.000247 -0.000025
0.000246 -0.000959 0.000012
-0.000026 0.000012 -0.000417
siesta: Pressure (static): 2.21722344 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002906 0.000458 0.000013
0.000458 -0.001320 0.000015
0.000011 0.000015 -0.000665
siesta: Pressure (total): 2.61215475 kBar
Anneal: Kinetic Energy= 1.1073685651262571E-002
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021352931912
siesta: Temp_ion = 581.660 K
====================================
Begin MD step = 4
====================================
outcoor: Atomic coordinates (Ang):
0.00057924 -0.00131245 0.00116205 1 1 O
0.74455603 0.60800329 -0.00031558 2 2 H
-0.75373636 0.58472391 -0.01810927 2 3 H
outcell: Unit cell vectors (Ang):
8.000216 0.000000 0.000000
0.000000 8.000108 0.000000
0.000000 0.000000 6.400041
outcell: Cell vector modules (Ang) : 8.000216 8.000108 6.400041
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6192
refcount: 1>
new_DM -- step: 4
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.954 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 8
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 9: 20
5 10: 25 7: 25 1: 7
6 1: 10 1: 6 9: 20
7 10: 25 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5142
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.820573 -465.817113 -465.817113 0.005444 -2.173877 0.048118
scf: 2 -465.816815 -465.817062 -465.817062 0.001847 -2.203657 0.072639
scf: 3 -465.817228 -465.817185 -465.817185 0.001105 -2.185707 0.004304
scf: 4 -465.817187 -465.817186 -465.817186 0.000042 -2.185819 0.002350
scf: 5 -465.817188 -465.817187 -465.817187 0.000066 -2.186046 0.000654
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000658370
max |H_out - H_in| (eV) : 0.0006536883
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8172
siesta: Atomic forces (eV/Ang):
1 0.276054 -0.489119 -0.015292
2 0.588865 0.134925 0.005016
3 -0.872559 0.325772 -0.020239
----------------------------------------
Tot -0.007639 -0.028421 -0.030515
----------------------------------------
Max 0.872559
Res 0.414804 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.872559 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.66 -1.93 -1.06 0.04 -0.02 0.90
(Free)E + p*V (eV/cell) -465.1643
Target enthalpy (eV/cell) -465.8172
siesta: Stress tensor (static) (eV/Ang**3):
-0.002797 0.000363 -0.000039
0.000363 -0.000839 0.000017
-0.000041 0.000018 -0.000416
siesta: Pressure (static): 2.16454844 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002910 0.000564 -0.000013
0.000564 -0.001207 0.000026
-0.000015 0.000026 -0.000664
siesta: Pressure (total): 2.55381831 kBar
Anneal: Kinetic Energy= 1.0919202069243034E-002
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021322789083
siesta: Temp_ion = 573.546 K
====================================
Begin MD step = 5
====================================
outcoor: Atomic coordinates (Ang):
0.00078191 -0.00177423 0.00154729 1 1 O
0.74088848 0.61544474 -0.00041758 2 2 H
-0.75328549 0.58454969 -0.02413354 2 3 H
outcell: Unit cell vectors (Ang):
8.000291 0.000000 0.000000
0.000000 8.000139 0.000000
0.000000 0.000000 6.400055
outcell: Cell vector modules (Ang) : 8.000291 8.000139 6.400055
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6255
refcount: 1>
new_DM -- step: 5
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.952 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 8
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 9: 20
5 10: 25 7: 25 1: 7
6 1: 10 1: 6 9: 20
7 10: 25 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5148
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.822665 -465.815686 -465.815686 0.005491 -2.205644 0.053166
scf: 2 -465.815296 -465.815608 -465.815608 0.002056 -2.238532 0.081704
scf: 3 -465.815819 -465.815765 -465.815765 0.001239 -2.218535 0.004421
scf: 4 -465.815768 -465.815767 -465.815767 0.000043 -2.218695 0.002433
scf: 5 -465.815768 -465.815767 -465.815767 0.000068 -2.218992 0.000661
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000680728
max |H_out - H_in| (eV) : 0.0006613252
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8158
siesta: Atomic forces (eV/Ang):
1 0.355451 -0.381663 -0.021368
2 0.540718 0.057261 0.007775
3 -0.906185 0.305068 -0.026526
----------------------------------------
Tot -0.010016 -0.019334 -0.040118
----------------------------------------
Max 0.906185
Res 0.405945 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.906185 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.59 -1.70 -1.06 0.06 -0.07 1.06
(Free)E + p*V (eV/cell) -465.1885
Target enthalpy (eV/cell) -465.8158
siesta: Stress tensor (static) (eV/Ang**3):
-0.002769 0.000471 -0.000055
0.000470 -0.000688 0.000021
-0.000057 0.000022 -0.000417
siesta: Pressure (static): 2.06956798 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002868 0.000661 -0.000041
0.000660 -0.001062 0.000035
-0.000043 0.000035 -0.000665
siesta: Pressure (total): 2.45340123 kBar
Anneal: Kinetic Energy= 1.0770801223632791E-002
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021340229015
siesta: Temp_ion = 565.751 K
====================================
Begin MD step = 6
====================================
outcoor: Atomic coordinates (Ang):
0.00099268 -0.00224422 0.00193124 1 1 O
0.73743304 0.62289276 -0.00051643 2 2 H
-0.75317888 0.58449116 -0.03015583 2 3 H
outcell: Unit cell vectors (Ang):
8.000364 0.000000 0.000000
0.000000 8.000166 0.000000
0.000000 0.000000 6.400068
outcell: Cell vector modules (Ang) : 8.000364 8.000166 6.400068
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6315
refcount: 1>
new_DM -- step: 6
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.950 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 8
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 9: 20
5 10: 25 7: 25 1: 7
6 1: 10 1: 6 9: 20
7 10: 25 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5157
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.824657 -465.814295 -465.814295 0.005535 -2.237695 0.057792
scf: 2 -465.813825 -465.814205 -465.814205 0.002249 -2.273409 0.090215
scf: 3 -465.814446 -465.814381 -465.814381 0.001364 -2.251541 0.004445
scf: 4 -465.814384 -465.814383 -465.814383 0.000044 -2.251740 0.002461
scf: 5 -465.814384 -465.814383 -465.814383 0.000070 -2.252099 0.000680
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000700654
max |H_out - H_in| (eV) : 0.0006801501
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8144
siesta: Atomic forces (eV/Ang):
1 0.424544 -0.256177 -0.028457
2 0.484481 -0.026699 0.011063
3 -0.920960 0.272474 -0.031900
----------------------------------------
Tot -0.011935 -0.010402 -0.049294
----------------------------------------
Max 0.920960
Res 0.395201 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.920960 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.45 -1.42 -1.06 0.07 -0.11 1.19
(Free)E + p*V (eV/cell) -465.2236
Target enthalpy (eV/cell) -465.8144
siesta: Stress tensor (static) (eV/Ang**3):
-0.002692 0.000567 -0.000070
0.000566 -0.000508 0.000024
-0.000072 0.000024 -0.000418
siesta: Pressure (static): 1.93193087 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002778 0.000746 -0.000069
0.000746 -0.000884 0.000042
-0.000071 0.000042 -0.000665
siesta: Pressure (total): 2.31054168 kBar
Anneal: Kinetic Energy= 1.0625865595195729E-002
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021349405195
siesta: Temp_ion = 558.138 K
====================================
Begin MD step = 7
====================================
outcoor: Atomic coordinates (Ang):
0.00121319 -0.00271939 0.00231374 1 1 O
0.73416788 0.63031545 -0.00061088 2 2 H
-0.75342131 0.58453568 -0.03617819 2 3 H
outcell: Unit cell vectors (Ang):
8.000435 0.000000 0.000000
0.000000 8.000189 0.000000
0.000000 0.000000 6.400082
outcell: Cell vector modules (Ang) : 8.000435 8.000189 6.400082
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6372
refcount: 1>
new_DM -- step: 7
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.948 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 8
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 9: 20
5 10: 25 7: 25 1: 7
6 1: 10 1: 6 9: 20
7 10: 25 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5159
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.826421 -465.812889 -465.812889 0.005577 -2.269859 0.061890
scf: 2 -465.812327 -465.812776 -465.812776 0.002421 -2.308053 0.097957
scf: 3 -465.813056 -465.812981 -465.812981 0.001476 -2.284527 0.004392
scf: 4 -465.812984 -465.812983 -465.812983 0.000044 -2.284759 0.002443
scf: 5 -465.812984 -465.812983 -465.812983 0.000072 -2.285171 0.000713
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000719618
max |H_out - H_in| (eV) : 0.0007128226
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8130
siesta: Atomic forces (eV/Ang):
1 0.481360 -0.114070 -0.037318
2 0.422216 -0.115657 0.014839
3 -0.917298 0.228253 -0.035992
----------------------------------------
Tot -0.013722 -0.001474 -0.058471
----------------------------------------
Max 0.917298
Res 0.384824 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.917298 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.24 -1.08 -1.07 0.08 -0.16 1.31
(Free)E + p*V (eV/cell) -465.2683
Target enthalpy (eV/cell) -465.8130
siesta: Stress tensor (static) (eV/Ang**3):
-0.002570 0.000648 -0.000085
0.000648 -0.000301 0.000024
-0.000086 0.000024 -0.000419
siesta: Pressure (static): 1.75681028 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002647 0.000818 -0.000097
0.000818 -0.000677 0.000047
-0.000099 0.000047 -0.000665
siesta: Pressure (total): 2.13032089 kBar
Anneal: Kinetic Energy= 1.0479895318708739E-002
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021369592178
siesta: Temp_ion = 550.471 K
====================================
Begin MD step = 8
====================================
outcoor: Atomic coordinates (Ang):
0.00144478 -0.00319635 0.00269459 1 1 O
0.73106893 0.63767907 -0.00069953 2 2 H
-0.75401062 0.58466622 -0.04220217 2 3 H
outcell: Unit cell vectors (Ang):
8.000502 0.000000 0.000000
0.000000 8.000206 0.000000
0.000000 0.000000 6.400096
outcell: Cell vector modules (Ang) : 8.000502 8.000206 6.400096
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6424
refcount: 1>
new_DM -- step: 8
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.946 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 8
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 9: 20
5 10: 25 7: 25 1: 7
6 1: 10 1: 6 9: 20
7 10: 25 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5148
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.827807 -465.811389 -465.811389 0.005615 -2.301955 0.065379
scf: 2 -465.810739 -465.811253 -465.811253 0.002570 -2.342238 0.104763
scf: 3 -465.811572 -465.811487 -465.811487 0.001575 -2.317298 0.004273
scf: 4 -465.811490 -465.811489 -465.811489 0.000045 -2.317556 0.002385
scf: 5 -465.811490 -465.811489 -465.811489 0.000074 -2.318013 0.000737
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000738353
max |H_out - H_in| (eV) : 0.0007366221
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8115
siesta: Atomic forces (eV/Ang):
1 0.524329 0.041245 -0.048038
2 0.355886 -0.208215 0.019022
3 -0.895751 0.173097 -0.038424
----------------------------------------
Tot -0.015537 0.006127 -0.067440
----------------------------------------
Max 0.895751
Res 0.377581 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.895751 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.98 -0.71 -1.07 0.08 -0.20 1.40
(Free)E + p*V (eV/cell) -465.3210
Target enthalpy (eV/cell) -465.8115
siesta: Stress tensor (static) (eV/Ang**3):
-0.002410 0.000714 -0.000097
0.000713 -0.000073 0.000022
-0.000099 0.000022 -0.000420
siesta: Pressure (static): 1.55021226 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002481 0.000875 -0.000123
0.000875 -0.000445 0.000048
-0.000125 0.000048 -0.000666
siesta: Pressure (total): 1.91858682 kBar
Anneal: Kinetic Energy= 1.0327108434862026E-002
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021409663837
siesta: Temp_ion = 542.445 K
====================================
Begin MD step = 9
====================================
outcoor: Atomic coordinates (Ang):
0.00168845 -0.00367136 0.00307353 1 1 O
0.72811064 0.64494859 -0.00078079 2 2 H
-0.75493785 0.58486166 -0.04822868 2 3 H
outcell: Unit cell vectors (Ang):
8.000566 0.000000 0.000000
0.000000 8.000217 0.000000
0.000000 0.000000 6.400109
outcell: Cell vector modules (Ang) : 8.000566 8.000217 6.400109
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6471
refcount: 1>
new_DM -- step: 9
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.944 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 8
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 9: 20
5 10: 25 7: 25 1: 7
6 1: 10 1: 6 9: 20
7 10: 25 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5156
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.828664 -465.809706 -465.809706 0.005649 -2.333813 0.068162
scf: 2 -465.808977 -465.809549 -465.809549 0.002690 -2.375733 0.110452
scf: 3 -465.809903 -465.809809 -465.809809 0.001656 -2.349662 0.004100
scf: 4 -465.809811 -465.809810 -465.809810 0.000046 -2.349938 0.002295
scf: 5 -465.809811 -465.809811 -465.809811 0.000076 -2.350431 0.000751
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000757552
max |H_out - H_in| (eV) : 0.0007510311
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8098
siesta: Atomic forces (eV/Ang):
1 0.552874 0.207894 -0.061005
2 0.287788 -0.302801 0.023589
3 -0.857294 0.107952 -0.038873
----------------------------------------
Tot -0.016632 0.013045 -0.076289
----------------------------------------
Max 0.857294
Res 0.376504 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.857294 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.66 -0.30 -1.07 0.07 -0.24 1.46
(Free)E + p*V (eV/cell) -465.3809
Target enthalpy (eV/cell) -465.8098
siesta: Stress tensor (static) (eV/Ang**3):
-0.002218 0.000761 -0.000107
0.000760 0.000177 0.000016
-0.000108 0.000016 -0.000420
siesta: Pressure (static): 1.31446975 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002286 0.000915 -0.000146
0.000914 -0.000188 0.000044
-0.000148 0.000045 -0.000667
siesta: Pressure (total): 1.67746924 kBar
Anneal: Kinetic Energy= 1.0161117365229474E-002
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021425307277
siesta: Temp_ion = 533.726 K
====================================
Begin MD step = 10
====================================
outcoor: Atomic coordinates (Ang):
0.00194487 -0.00414044 0.00345026 1 1 O
0.72526685 0.65208829 -0.00085294 2 2 H
-0.75618770 0.58509714 -0.05425788 2 3 H
outcell: Unit cell vectors (Ang):
8.000625 0.000000 0.000000
0.000000 8.000222 0.000000
0.000000 0.000000 6.400123
outcell: Cell vector modules (Ang) : 8.000625 8.000222 6.400123
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6512
refcount: 1>
new_DM -- step: 10
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.943 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 8
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 9: 20
5 10: 25 7: 25 1: 7
6 1: 10 1: 6 9: 20
7 10: 25 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5160
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.828837 -465.807739 -465.807739 0.005677 -2.365246 0.070173
scf: 2 -465.806944 -465.807564 -465.807564 0.002780 -2.408319 0.114889
scf: 3 -465.807946 -465.807845 -465.807845 0.001718 -2.381421 0.003884
scf: 4 -465.807847 -465.807846 -465.807846 0.000046 -2.381710 0.002178
scf: 5 -465.807848 -465.807847 -465.807847 0.000078 -2.382230 0.000756
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000777459
max |H_out - H_in| (eV) : 0.0007557535
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8078
siesta: Atomic forces (eV/Ang):
1 0.566828 0.382563 -0.076419
2 0.219579 -0.397546 0.028402
3 -0.803889 0.034229 -0.037178
----------------------------------------
Tot -0.017481 0.019247 -0.085194
----------------------------------------
Max 0.803889
Res 0.384324 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.803889 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.31 0.14 -1.07 0.06 -0.27 1.50
(Free)E + p*V (eV/cell) -465.4462
Target enthalpy (eV/cell) -465.8078
siesta: Stress tensor (static) (eV/Ang**3):
-0.002001 0.000789 -0.000113
0.000789 0.000442 0.000006
-0.000115 0.000006 -0.000421
siesta: Pressure (static): 1.05719649 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002069 0.000936 -0.000166
0.000936 0.000088 0.000036
-0.000168 0.000036 -0.000667
siesta: Pressure (total): 1.41435743 kBar
Anneal: Kinetic Energy= 9.9758265514424318E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021437897386
siesta: Temp_ion = 523.994 K
====================================
Begin MD step = 11
====================================
outcoor: Atomic coordinates (Ang):
0.00221433 -0.00459943 0.00382440 1 1 O
0.72251144 0.65906245 -0.00091419 2 2 H
-0.75773922 0.58534460 -0.06028914 2 3 H
outcell: Unit cell vectors (Ang):
8.000678 0.000000 0.000000
0.000000 8.000220 0.000000
0.000000 0.000000 6.400137
outcell: Cell vector modules (Ang) : 8.000678 8.000220 6.400137
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6547
refcount: 1>
new_DM -- step: 11
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 8
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 9: 20
5 10: 25 7: 25 1: 7
6 1: 10 1: 6 9: 20
7 10: 25 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5152
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.828229 -465.805433 -465.805433 0.005701 -2.396078 0.071346
scf: 2 -465.804590 -465.805245 -465.805245 0.002835 -2.439781 0.117937
scf: 3 -465.805647 -465.805541 -465.805541 0.001759 -2.412386 0.003633
scf: 4 -465.805543 -465.805542 -465.805542 0.000047 -2.412681 0.002040
scf: 5 -465.805543 -465.805543 -465.805543 0.000080 -2.413219 0.000751
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000798060
max |H_out - H_in| (eV) : 0.0007507479
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8055
siesta: Atomic forces (eV/Ang):
1 0.566116 0.561853 -0.093952
2 0.152503 -0.490944 0.033463
3 -0.737006 -0.046536 -0.033163
----------------------------------------
Tot -0.018386 0.024373 -0.093652
----------------------------------------
Max 0.737006
Res 0.402332 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.737006 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.93 0.61 -1.07 0.04 -0.29 1.51
(Free)E + p*V (eV/cell) -465.5165
Target enthalpy (eV/cell) -465.8055
siesta: Stress tensor (static) (eV/Ang**3):
-0.001758 0.000799 -0.000116
0.000799 0.000718 -0.000007
-0.000118 -0.000007 -0.000420
siesta: Pressure (static): 0.77981758 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001827 0.000940 -0.000181
0.000940 0.000378 0.000023
-0.000183 0.000023 -0.000667
siesta: Pressure (total): 1.13046228 kBar
Anneal: Kinetic Energy= 9.7662488942559193E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021425948327
siesta: Temp_ion = 512.985 K
====================================
Begin MD step = 12
====================================
outcoor: Atomic coordinates (Ang):
0.00249680 -0.00504406 0.00419555 1 1 O
0.71981876 0.66583596 -0.00096264 2 2 H
-0.75956641 0.58557337 -0.06632093 2 3 H
outcell: Unit cell vectors (Ang):
8.000725 0.000000 0.000000
0.000000 8.000209 0.000000
0.000000 0.000000 6.400151
outcell: Cell vector modules (Ang) : 8.000725 8.000209 6.400151
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6575
refcount: 1>
new_DM -- step: 12
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.940 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 8
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 9: 20
5 10: 25 7: 25 1: 7
6 1: 10 1: 6 9: 20
7 10: 25 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5166
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.826759 -465.802739 -465.802739 0.005718 -2.426116 0.071640
scf: 2 -465.801868 -465.802543 -465.802543 0.002854 -2.469909 0.119493
scf: 3 -465.802955 -465.802846 -465.802846 0.001778 -2.442364 0.003356
scf: 4 -465.802848 -465.802847 -465.802847 0.000047 -2.442659 0.001886
scf: 5 -465.802849 -465.802848 -465.802848 0.000082 -2.443206 0.000736
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000819282
max |H_out - H_in| (eV) : 0.0007361624
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8028
siesta: Atomic forces (eV/Ang):
1 0.551541 0.742240 -0.113585
2 0.088376 -0.581289 0.038643
3 -0.659127 -0.132776 -0.026834
----------------------------------------
Tot -0.019210 0.028175 -0.101776
----------------------------------------
Max 0.742240
Res 0.430506 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.742240 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.52 1.08 -1.07 0.01 -0.31 1.48
(Free)E + p*V (eV/cell) -465.5894
Target enthalpy (eV/cell) -465.8028
siesta: Stress tensor (static) (eV/Ang**3):
-0.001500 0.000790 -0.000116
0.000790 0.000998 -0.000024
-0.000118 -0.000024 -0.000419
siesta: Pressure (static): 0.49162441 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001573 0.000925 -0.000192
0.000925 0.000676 0.000005
-0.000194 0.000005 -0.000666
siesta: Pressure (total): 0.83489992 kBar
Anneal: Kinetic Energy= 9.5290603453318835E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021377427446
siesta: Temp_ion = 500.527 K
====================================
Begin MD step = 13
====================================
outcoor: Atomic coordinates (Ang):
0.00279190 -0.00547003 0.00456324 1 1 O
0.71716436 0.67237496 -0.00099634 2 2 H
-0.76163915 0.58575080 -0.07235084 2 3 H
outcell: Unit cell vectors (Ang):
8.000765 0.000000 0.000000
0.000000 8.000192 0.000000
0.000000 0.000000 6.400164
outcell: Cell vector modules (Ang) : 8.000765 8.000192 6.400164
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6595
refcount: 1>
new_DM -- step: 13
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 10: 25 7: 25 1: 8
2 1: 9 7: 25 1: 7
3 11: 25 1: 6 9: 20
4 11: 25 1: 6 1: 8
5 1: 10 1: 6 9: 20
6 1: 10 1: 6 1: 8
7 10: 25 7: 25 9: 20
8 1: 9 7: 25 8: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5158
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.824388 -465.799637 -465.799637 0.005730 -2.455173 0.071030
scf: 2 -465.798761 -465.799437 -465.799437 0.002836 -2.498504 0.119486
scf: 3 -465.799850 -465.799741 -465.799741 0.001773 -2.471162 0.003062
scf: 4 -465.799743 -465.799742 -465.799742 0.000048 -2.471453 0.001722
scf: 5 -465.799743 -465.799743 -465.799743 0.000084 -2.471999 0.000713
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000841019
max |H_out - H_in| (eV) : 0.0007125184
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7997
siesta: Atomic forces (eV/Ang):
1 0.525004 0.921504 -0.135169
2 0.028352 -0.667074 0.043909
3 -0.572733 -0.222617 -0.018279
----------------------------------------
Tot -0.019377 0.031813 -0.109539
----------------------------------------
Max 0.921504
Res 0.467702 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.921504 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.10 1.57 -1.06 -0.03 -0.32 1.43
(Free)E + p*V (eV/cell) -465.6638
Target enthalpy (eV/cell) -465.7997
siesta: Stress tensor (static) (eV/Ang**3):
-0.001232 0.000766 -0.000111
0.000766 0.001281 -0.000044
-0.000113 -0.000044 -0.000417
siesta: Pressure (static): 0.19676631 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001310 0.000895 -0.000197
0.000895 0.000978 -0.000018
-0.000199 -0.000018 -0.000663
siesta: Pressure (total): 0.53170287 kBar
Anneal: Kinetic Energy= 9.2631540930009446E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021299712520
siesta: Temp_ion = 486.560 K
====================================
Begin MD step = 14
====================================
outcoor: Atomic coordinates (Ang):
0.00309897 -0.00587310 0.00492696 1 1 O
0.71452540 0.67864736 -0.00101333 2 2 H
-0.76392420 0.58584293 -0.07837564 2 3 H
outcell: Unit cell vectors (Ang):
8.000799 0.000000 0.000000
0.000000 8.000166 0.000000
0.000000 0.000000 6.400178
outcell: Cell vector modules (Ang) : 8.000799 8.000166 6.400178
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6608
refcount: 1>
new_DM -- step: 14
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 10: 25 7: 25 1: 8
2 1: 9 7: 25 1: 7
3 11: 25 1: 6 9: 20
4 11: 25 1: 6 1: 8
5 1: 10 1: 6 9: 20
6 1: 10 1: 6 1: 8
7 10: 25 7: 25 9: 20
8 1: 9 7: 25 8: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5154
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.821136 -465.796152 -465.796152 0.005735 -2.483055 0.069505
scf: 2 -465.795295 -465.795955 -465.795955 0.002779 -2.525368 0.117865
scf: 3 -465.796356 -465.796251 -465.796251 0.001744 -2.498589 0.002933
scf: 4 -465.796253 -465.796252 -465.796252 0.000049 -2.498869 0.001701
scf: 5 -465.796253 -465.796253 -465.796253 0.000086 -2.499405 0.000681
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000862421
max |H_out - H_in| (eV) : 0.0006806901
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7963
siesta: Atomic forces (eV/Ang):
1 0.486096 1.095622 -0.158787
2 -0.026327 -0.747002 0.049211
3 -0.479686 -0.314380 -0.007501
----------------------------------------
Tot -0.019917 0.034240 -0.117077
----------------------------------------
Max 1.095622
Res 0.511208 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.095622 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.68 2.05 -1.06 -0.07 -0.32 1.36
(Free)E + p*V (eV/cell) -465.7376
Target enthalpy (eV/cell) -465.7963
siesta: Stress tensor (static) (eV/Ang**3):
-0.000963 0.000724 -0.000101
0.000724 0.001557 -0.000067
-0.000103 -0.000067 -0.000414
siesta: Pressure (static): -0.09610725 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001048 0.000847 -0.000197
0.000847 0.001278 -0.000046
-0.000198 -0.000046 -0.000660
siesta: Pressure (total): 0.22948167 kBar
Anneal: Kinetic Energy= 8.9698013969721994E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021169088718
siesta: Temp_ion = 471.151 K
====================================
Begin MD step = 15
====================================
outcoor: Atomic coordinates (Ang):
0.00341706 -0.00624914 0.00528616 1 1 O
0.71188113 0.68462339 -0.00101164 2 2 H
-0.76638585 0.58581516 -0.08439125 2 3 H
outcell: Unit cell vectors (Ang):
8.000826 0.000000 0.000000
0.000000 8.000133 0.000000
0.000000 0.000000 6.400191
outcell: Cell vector modules (Ang) : 8.000826 8.000133 6.400191
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6613
refcount: 1>
new_DM -- step: 15
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 10: 25 7: 25 1: 8
2 1: 9 7: 25 1: 7
3 11: 25 1: 6 1: 12
4 11: 25 1: 6 13: 20
5 1: 10 1: 6 9: 20
6 1: 10 1: 6 1: 8
7 10: 25 7: 25 9: 20
8 1: 9 7: 25 8: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5153
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.817070 -465.792346 -465.792346 0.005733 -2.509564 0.067072
scf: 2 -465.791528 -465.792153 -465.792153 0.002682 -2.550318 0.114605
scf: 3 -465.792538 -465.792439 -465.792439 0.001689 -2.524455 0.002885
scf: 4 -465.792441 -465.792440 -465.792440 0.000049 -2.524721 0.001710
scf: 5 -465.792441 -465.792441 -465.792441 0.000088 -2.525238 0.000642
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000882922
max |H_out - H_in| (eV) : 0.0006417773
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7924
siesta: Atomic forces (eV/Ang):
1 0.436690 1.262222 -0.184252
2 -0.074724 -0.819790 0.054482
3 -0.382651 -0.406276 0.005085
----------------------------------------
Tot -0.020686 0.036156 -0.124685
----------------------------------------
Max 1.262222
Res 0.558765 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.262222 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.26 2.51 -1.05 -0.12 -0.31 1.25
(Free)E + p*V (eV/cell) -465.8094
Target enthalpy (eV/cell) -465.7924
siesta: Stress tensor (static) (eV/Ang**3):
-0.000698 0.000666 -0.000089
0.000666 0.001823 -0.000094
-0.000090 -0.000094 -0.000411
siesta: Pressure (static): -0.38149370 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000789 0.000782 -0.000191
0.000782 0.001568 -0.000078
-0.000193 -0.000078 -0.000655
siesta: Pressure (total): -0.06621643 kBar
Anneal: Kinetic Energy= 8.6527564715973716E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000021018134564
siesta: Temp_ion = 454.498 K
====================================
Begin MD step = 16
====================================
outcoor: Atomic coordinates (Ang):
0.00374495 -0.00659423 0.00564023 1 1 O
0.70921322 0.69027608 -0.00098931 2 2 H
-0.76898697 0.58563292 -0.09039292 2 3 H
outcell: Unit cell vectors (Ang):
8.000846 0.000000 0.000000
0.000000 8.000092 0.000000
0.000000 0.000000 6.400205
outcell: Cell vector modules (Ang) : 8.000846 8.000092 6.400205
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6612
refcount: 1>
new_DM -- step: 16
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 10: 25 7: 25 1: 9
2 1: 9 7: 25 1: 7
3 11: 25 1: 6 1: 12
4 11: 25 1: 6 13: 20
5 1: 10 1: 6 9: 20
6 1: 10 1: 6 1: 8
7 10: 25 7: 25 10: 20
8 1: 9 7: 25 8: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5150
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.812266 -465.788280 -465.788280 0.005726 -2.534497 0.063753
scf: 2 -465.787532 -465.788107 -465.788107 0.002548 -2.573165 0.109709
scf: 3 -465.788455 -465.788364 -465.788364 0.001610 -2.548565 0.002834
scf: 4 -465.788366 -465.788365 -465.788365 0.000050 -2.548812 0.001716
scf: 5 -465.788366 -465.788366 -465.788366 0.000090 -2.549302 0.000597
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000901830
max |H_out - H_in| (eV) : 0.0005974357
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7884
siesta: Atomic forces (eV/Ang):
1 0.378639 1.418337 -0.210797
2 -0.116134 -0.884468 0.059673
3 -0.283842 -0.496691 0.019275
----------------------------------------
Tot -0.021336 0.037177 -0.131850
----------------------------------------
Max 1.418337
Res 0.607952 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.418337 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.86 2.96 -1.04 -0.18 -0.29 1.13
(Free)E + p*V (eV/cell) -465.8778
Target enthalpy (eV/cell) -465.7884
siesta: Stress tensor (static) (eV/Ang**3):
-0.000442 0.000596 -0.000073
0.000596 0.002074 -0.000122
-0.000074 -0.000122 -0.000407
siesta: Pressure (static): -0.65390244 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000539 0.000705 -0.000182
0.000705 0.001844 -0.000113
-0.000183 -0.000113 -0.000651
siesta: Pressure (total): -0.34976896 kBar
Anneal: Kinetic Energy= 8.3182027924379089E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000020848728708
siesta: Temp_ion = 436.925 K
====================================
Begin MD step = 17
====================================
outcoor: Atomic coordinates (Ang):
0.00408125 -0.00690468 0.00598855 1 1 O
0.70650607 0.69558158 -0.00094440 2 2 H
-0.77168987 0.58526228 -0.09637530 2 3 H
outcell: Unit cell vectors (Ang):
8.000860 0.000000 0.000000
0.000000 8.000044 0.000000
0.000000 0.000000 6.400218
outcell: Cell vector modules (Ang) : 8.000860 8.000044 6.400218
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6603
refcount: 1>
new_DM -- step: 17
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 10: 25 7: 25 1: 9
2 1: 9 7: 25 1: 7
3 11: 25 1: 6 1: 12
4 11: 25 1: 6 13: 20
5 1: 10 1: 6 9: 20
6 1: 10 1: 6 1: 8
7 10: 25 7: 25 10: 20
8 1: 9 7: 25 8: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5157
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.806868 -465.784072 -465.784072 0.005712 -2.557661 0.059587
scf: 2 -465.783408 -465.783918 -465.783918 0.002376 -2.593745 0.103229
scf: 3 -465.784226 -465.784146 -465.784146 0.001506 -2.570739 0.002780
scf: 4 -465.784148 -465.784147 -465.784147 0.000050 -2.570964 0.001719
scf: 5 -465.784148 -465.784147 -465.784147 0.000092 -2.571418 0.000549
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000918332
max |H_out - H_in| (eV) : 0.0005491067
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7841
siesta: Atomic forces (eV/Ang):
1 0.313458 1.562438 -0.238367
2 -0.150085 -0.940192 0.064761
3 -0.185436 -0.584052 0.034653
----------------------------------------
Tot -0.022063 0.038194 -0.138954
----------------------------------------
Max 1.562438
Res 0.656901 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.562438 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.48 3.37 -1.03 -0.24 -0.27 0.99
(Free)E + p*V (eV/cell) -465.9421
Target enthalpy (eV/cell) -465.7841
siesta: Stress tensor (static) (eV/Ang**3):
-0.000200 0.000515 -0.000055
0.000515 0.002306 -0.000152
-0.000056 -0.000152 -0.000402
siesta: Pressure (static): -0.91011910 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000302 0.000615 -0.000167
0.000615 0.002103 -0.000152
-0.000169 -0.000152 -0.000644
siesta: Pressure (total): -0.61774428 kBar
Anneal: Kinetic Energy= 7.9743537019221003E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000020624789330
siesta: Temp_ion = 418.864 K
====================================
Begin MD step = 18
====================================
outcoor: Atomic coordinates (Ang):
0.00442437 -0.00717712 0.00633048 1 1 O
0.70374691 0.70051949 -0.00087505 2 2 H
-0.77445706 0.58467055 -0.10233260 2 3 H
outcell: Unit cell vectors (Ang):
8.000868 0.000000 0.000000
0.000000 7.999989 0.000000
0.000000 0.000000 6.400231
outcell: Cell vector modules (Ang) : 8.000868 7.999989 6.400231
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6587
refcount: 1>
new_DM -- step: 18
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 10: 25 7: 25 11: 20
4 11: 25 1: 6 13: 20
5 10: 25 7: 25 1: 10
6 1: 10 1: 6 9: 20
7 1: 9 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5152
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.801025 -465.779839 -465.779839 0.005692 -2.578865 0.054620
scf: 2 -465.779273 -465.779707 -465.779707 0.002169 -2.611898 0.095217
scf: 3 -465.779970 -465.779902 -465.779902 0.001380 -2.590799 0.002723
scf: 4 -465.779903 -465.779903 -465.779903 0.000050 -2.590998 0.001719
scf: 5 -465.779904 -465.779903 -465.779903 0.000093 -2.591408 0.000499
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000931303
max |H_out - H_in| (eV) : 0.0004986932
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7799
siesta: Atomic forces (eV/Ang):
1 0.241911 1.692602 -0.266968
2 -0.176101 -0.986334 0.069660
3 -0.088950 -0.667185 0.050995
----------------------------------------
Tot -0.023140 0.039084 -0.146314
----------------------------------------
Max 1.692602
Res 0.703883 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.692602 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.13 3.75 -1.02 -0.31 -0.24 0.82
(Free)E + p*V (eV/cell) -466.0018
Target enthalpy (eV/cell) -465.7799
siesta: Stress tensor (static) (eV/Ang**3):
0.000028 0.000422 -0.000032
0.000422 0.002517 -0.000184
-0.000034 -0.000184 -0.000396
siesta: Pressure (static): -1.14800767 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000079 0.000513 -0.000147
0.000513 0.002339 -0.000194
-0.000149 -0.000194 -0.000636
siesta: Pressure (total): -0.86771778 kBar
Anneal: Kinetic Energy= 7.6308841629548884E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000020342078699
siesta: Temp_ion = 400.823 K
====================================
Begin MD step = 19
====================================
outcoor: Atomic coordinates (Ang):
0.00477259 -0.00740851 0.00666533 1 1 O
0.70092602 0.70507310 -0.00077942 2 2 H
-0.77725186 0.58382671 -0.10825867 2 3 H
outcell: Unit cell vectors (Ang):
8.000870 0.000000 0.000000
0.000000 7.999929 0.000000
0.000000 0.000000 6.400244
outcell: Cell vector modules (Ang) : 8.000870 7.999929 6.400244
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6566
refcount: 1>
new_DM -- step: 19
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 11: 25 1: 6 13: 20
4 10: 25 7: 25 13: 20
5 10: 25 7: 25 1: 12
6 1: 10 1: 6 9: 20
7 1: 9 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5138
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.794933 -465.775738 -465.775738 0.005667 -2.597923 0.048921
scf: 2 -465.775279 -465.775632 -465.775632 0.001929 -2.627477 0.085785
scf: 3 -465.775845 -465.775790 -465.775790 0.001231 -2.608573 0.002664
scf: 4 -465.775791 -465.775791 -465.775791 0.000051 -2.608744 0.001714
scf: 5 -465.775791 -465.775791 -465.775791 0.000094 -2.609102 0.000447
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000939769
max |H_out - H_in| (eV) : 0.0004474306
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7758
siesta: Atomic forces (eV/Ang):
1 0.165985 1.806635 -0.295913
2 -0.193791 -1.022381 0.074369
3 0.003637 -0.744828 0.067765
----------------------------------------
Tot -0.024169 0.039426 -0.153779
----------------------------------------
Max 1.806635
Res 0.747349 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.806635 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.20 4.08 -1.00 -0.38 -0.20 0.65
(Free)E + p*V (eV/cell) -466.0550
Target enthalpy (eV/cell) -465.7758
siesta: Stress tensor (static) (eV/Ang**3):
0.000235 0.000322 -0.000008
0.000322 0.002701 -0.000216
-0.000010 -0.000216 -0.000389
siesta: Pressure (static): -1.36040935 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000124 0.000403 -0.000124
0.000403 0.002547 -0.000237
-0.000125 -0.000237 -0.000626
siesta: Pressure (total): -1.09219070 kBar
Anneal: Kinetic Energy= 7.2983901388735152E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000020013349429
siesta: Temp_ion = 383.358 K
====================================
Begin MD step = 20
====================================
outcoor: Atomic coordinates (Ang):
0.00512408 -0.00759621 0.00699244 1 1 O
0.69803687 0.70922959 -0.00065581 2 2 H
-0.78003920 0.58270190 -0.11414722 2 3 H
outcell: Unit cell vectors (Ang):
8.000867 0.000000 0.000000
0.000000 7.999863 0.000000
0.000000 0.000000 6.400257
outcell: Cell vector modules (Ang) : 8.000867 7.999863 6.400257
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6539
refcount: 1>
new_DM -- step: 20
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 11: 25 1: 6 13: 20
4 10: 25 7: 25 13: 20
5 10: 25 7: 25 1: 12
6 1: 10 1: 6 9: 20
7 1: 9 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5144
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.788792 -465.771924 -465.771924 0.005638 -2.614666 0.042567
scf: 2 -465.771574 -465.771844 -465.771844 0.001660 -2.640363 0.075063
scf: 3 -465.772008 -465.771965 -465.771965 0.001063 -2.623912 0.002601
scf: 4 -465.771966 -465.771966 -465.771966 0.000051 -2.624052 0.001705
scf: 5 -465.771967 -465.771966 -465.771966 0.000094 -2.624352 0.000397
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000942556
max |H_out - H_in| (eV) : 0.0003966087
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7720
siesta: Atomic forces (eV/Ang):
1 0.087116 1.903051 -0.324466
2 -0.203126 -1.048034 0.078883
3 0.091229 -0.815976 0.084644
----------------------------------------
Tot -0.024780 0.039040 -0.160939
----------------------------------------
Max 1.903051
Res 0.786104 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.903051 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.49 4.36 -0.99 -0.45 -0.16 0.46
(Free)E + p*V (eV/cell) -466.1017
Target enthalpy (eV/cell) -465.7720
siesta: Stress tensor (static) (eV/Ang**3):
0.000421 0.000216 0.000017
0.000216 0.002855 -0.000249
0.000016 -0.000249 -0.000381
siesta: Pressure (static): -1.54599740 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000306 0.000286 -0.000098
0.000285 0.002723 -0.000282
-0.000099 -0.000282 -0.000615
siesta: Pressure (total): -1.28946396 kBar
Anneal: Kinetic Energy= 6.9877973744517478E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000019651009786
siesta: Temp_ion = 367.044 K
siesta: Program's energy decomposition (eV):
siesta: Ebs = -102.658498
siesta: Eions = 815.854478
siesta: Ena = 174.895789
siesta: Ekin = 349.779852
siesta: Enl = -60.996289
siesta: Eso = 0.000000
siesta: Edftu = 0.000000
siesta: DEna = -1.935424
siesta: DUscf = 0.726353
siesta: DUext = 0.000000
siesta: Exc = -112.387769
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.094884
siesta: Eharris = -465.677082
siesta: Etot = -465.677082
siesta: FreeEng = -465.677082
siesta: Final energy (eV):
siesta: Band Struct. = -102.658498
siesta: Kinetic = 349.779852
siesta: Hartree = 411.886546
siesta: Edftu = 0.000000
siesta: Eso = 0.000000
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -112.387769
siesta: Ion-electron = -1128.963181
siesta: Ion-ion = 13.912586
siesta: Ekinion = 0.094884
siesta: Total = -465.677082
siesta: Fermi = -2.624352
siesta: Atomic forces (eV/Ang):
siesta: 1 0.087116 1.903051 -0.324466
siesta: 2 -0.203126 -1.048034 0.078883
siesta: 3 0.091229 -0.815976 0.084644
siesta: ----------------------------------------
siesta: Tot -0.024780 0.039040 -0.160939
siesta: Stress tensor (static) (eV/Ang**3):
siesta: 0.000421 0.000216 0.000017
siesta: 0.000216 0.002855 -0.000249
siesta: 0.000016 -0.000249 -0.000381
siesta: Cell volume = 409.653862 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: -0.00001051 0.00000261 Ry/Bohr**3
siesta: -0.00096493 0.00024003 eV/Ang**3
siesta: -1.54599740 0.38457449 kBar
(Free)E+ p_basis*V_orbitals = -465.186799
(Free)Eharris+ p_basis*V_orbitals = -465.186799
siesta: Electric dipole (a.u.) = -0.041818 0.591095 -0.058783
siesta: Electric dipole (Debye) = -0.106290 1.502414 -0.149412
cite: Please see "h2o.bib" for an exhaustive BiBTeX file.
cite: Please clearly indicate Siesta version in published work: v4.1-b4-351
cite: This calculation has made use of the following articles
cite: which are encouraged to be cited in a published work.
Primary SIESTA paper
DOI: www.doi.org/10.1088/0953-8984/14/11/302
>> End of run: 22-JAN-2021 21:45:14
Job completed
Siesta Version : v4.1-b4-351
Architecture : x86_64-linux-n-62-26-19
Compiler version: GNU Fortran (GCC) 9.3.0
Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto
PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa
Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis
PARALLEL version
NetCDF support
NetCDF-4 support
NetCDF-4 MPI-IO support
METIS ordering support
Lua support
* Running on 8 nodes in parallel
>> Start of run: 22-JAN-2021 21:45:16
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.47749
************************** Dump of input data file ****************************
SystemName Water molecule -- md anneal
SystemLabel h2o
NumberOfAtoms 3
NumberOfSpecies 2
MeshCutoff 100 Ry
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 1 H
%endblock ChemicalSpeciesLabel
LatticeConstant 8.0 Ang
%block LatticeVectors
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 0.8
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1
0.757 0.586 0.000 2
-0.757 0.586 0.000 2
%endblock AtomicCoordinatesAndAtomicSpecies
Solution.Method diagon
MeshCutoff 100 Ry
WriteCoorStep .true.
WriteForces .true.
WriteMDHistory .true.
MD.UseSaveXV T
MD.TypeOfRun Anneal
MD.InitialTemperature 600 K
MD.TargetTemperature 0 K
MD.Initial.Time.Step 1
MD.Final.Time.Step 20
MD.Length.Time.Step 0.2 fs
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: Water molecule -- md anneal
reinit: -----------------------------------------------------------------------
reinit: System Label: h2o
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Atomic number: 8 Label: O
Species number: 2 Atomic number: 1 Label: H
Ground state valence configuration: 2s02 2p04
Reading pseudopotential information in formatted form from O.psf
Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.14
2p( 4.00) rc: 1.14
3d( 0.00) rc: 1.14
4f( 0.00) rc: 1.14
Ground state valence configuration: 1s01
Reading pseudopotential information in formatted form from H.psf
Valence configuration for pseudopotential generation:
1s( 1.00) rc: 1.25
2p( 0.00) rc: 1.25
3d( 0.00) rc: 1.25
4f( 0.00) rc: 1.25
For O, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For H, standard SIESTA heuristics set lmxkb to 2
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
===============================================================================
O Z= 8 Mass= 16.000 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
i=1 nzeta=2 polorb=0 (2s)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
i=1 nzeta=2 polorb=1 (2p)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for O (Z = 8)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Valence charge for ps generation: 6.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.1278
V l=1 = -2*Zval/r beyond r= 1.1278
V l=2 = -2*Zval/r beyond r= 1.1278
V l=3 = -2*Zval/r beyond r= 1.1138
All V_l potentials equal beyond r= 1.1278
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.1278
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910
l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047
l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484
l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 3.305093
energy = -1.723766
kinetic = 1.614911
potential(screened) = -3.338677
potential(ionic) = -11.304675
izeta = 2
rmatch = 2.510382
splitnorm = 0.150000
energy = -1.471299
kinetic = 2.446434
potential(screened) = -3.917732
potential(ionic) = -12.476133
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 3.937239
energy = -0.658841
kinetic = 5.005986
potential(screened) = -5.664827
potential(ionic) = -13.452360
izeta = 2
rmatch = 2.541963
splitnorm = 0.150000
energy = -0.367441
kinetic = 7.530509
potential(screened) = -7.897949
potential(ionic) = -16.611953
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 2p
izeta = 1
rc = 3.937239
energy = 2.398520
kinetic = 4.716729
potential(screened) = -2.318209
potential(ionic) = -8.603170
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
2s( 2.00)
2p( 4.00)
Vna: chval, zval: 6.00000 6.00000
Vna: Cut-off radius for the neutral-atom potential: 3.937239
atom: _________________________________________________________________________
===============================================================================
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=1
i=1 nzeta=2 polorb=1 (1s)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for H (Z = 1)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Valence charge for ps generation: 1.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.2343
V l=1 = -2*Zval/r beyond r= 1.2189
V l=2 = -2*Zval/r beyond r= 1.2189
All V_l potentials equal beyond r= 1.2343
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.2343
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
KBgen: Total number of Kleinman-Bylander projectors: 9
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 1s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 4.828263
energy = -0.449375
kinetic = 0.929372
potential(screened) = -1.378747
potential(ionic) = -1.915047
izeta = 2
rmatch = 3.854947
splitnorm = 0.150000
energy = -0.336153
kinetic = 1.505294
potential(screened) = -1.841447
potential(ionic) = -2.413582
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 1s
izeta = 1
rc = 4.828263
energy = 0.706972
kinetic = 1.396397
potential(screened) = -0.689424
potential(ionic) = -1.169792
atom: Total number of Sankey-type orbitals: 5
atm_pop: Valence configuration (for local Pseudopot. screening):
1s( 1.00)
Vna: chval, zval: 1.00000 1.00000
Vna: Cut-off radius for the neutral-atom potential: 4.828263
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 1 H # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
O 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
3.305 2.510
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
3.937 2.542
1.000 1.000
H 1 # Species label, number of l-shells
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.828 3.855
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
Dumping basis to NetCDF file O.ion.nc
Dumping basis to NetCDF file H.ion.nc
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in Angstroms)
ioxv: Reading coordinates and velocities from file
! Info in XV file prevails over previous structure input
siesta: Atomic coordinates (Bohr) and species
siesta: 0.01035 -0.01462 0.01382 1 1
siesta: 1.31350 1.34734 -0.00095 2 2
siesta: -1.47925 1.09844 -0.22675 2 3
siesta: System type = molecule
initatomlists: Number of atoms, orbitals, and projectors: 3 23 34
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Spin configuration = none
redata: Number of spin components = 1
redata: Time-Reversal Symmetry = T
redata: Spin spiral = F
redata: Long output = F
redata: Number of Atomic Species = 2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = NO
redata: Matel table size (NRTAB) = 1024
redata: Mesh Cutoff = 100.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Min. number of SCF Iter = 0
redata: Max. number of SCF Iter = 1000
redata: SCF convergence failure will abort job
redata: SCF mix quantity = Hamiltonian
redata: Mix DM or H after convergence = F
redata: Recompute H after scf cycle = F
redata: Mix DM in first SCF step = T
redata: Write Pulay info on disk = F
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: Require Harris convergence for SCF = F
redata: Harris energy tolerance for SCF = 0.000100 eV
redata: Require DM convergence for SCF = T
redata: DM tolerance for SCF = 0.000100
redata: Require EDM convergence for SCF = F
redata: EDM tolerance for SCF = 0.001000 eV
redata: Require H convergence for SCF = T
redata: Hamiltonian tolerance for SCF = 0.001000 eV
redata: Require (free) Energy convergence for SCF = F
redata: (free) Energy tolerance for SCF = 0.000100 eV
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = F
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Electronic Temperature = 299.9869 K
redata: Fix the spin of the system = F
redata: Dynamics option = Annealing MD run
redata: Initial MD time step = 1
redata: Final MD time step = 20
redata: Length of MD time step = 0.2000 fs
redata: Initial Temperature of MD run = 600.0000 K
redata: Annealing Option = Temperature and Pressure
redata: Target Temperature = 0.0000 Kelvin
redata: Target Pressure = 0.0000 eV/Ang**3
redata: Annealing Relaxation Time = 100.0000 fs
redata: Approx. Bulk Modulus = 0.6241 eV/Ang**3
mix.SCF: Pulay mixing = Pulay
mix.SCF: Variant = stable
mix.SCF: History steps = 2
mix.SCF: Linear mixing weight = 0.250000
mix.SCF: Mixing weight = 0.250000
mix.SCF: SVD condition = 0.1000E-07
redata: Save all siesta data in one NC = F
redata: ***********************************************************************
%block SCF.Mixers
Pulay
%endblock SCF.Mixers
%block SCF.Mixer.Pulay
# Mixing method
method pulay
variant stable
# Mixing options
weight 0.2500
weight.linear 0.2500
history 2
%endblock SCF.Mixer.Pulay
Size of DM history Fstack: 1
Total number of electrons: 8.000000
Total ionic charge: 8.000000
* ProcessorY, Blocksize: 2 3
* Orbital distribution balance (max,min): 3 2
Kpoints in: 1 . Kpoints trimmed: 1
siesta: k-grid: Number of k-points = 1
siesta: k-grid: Cutoff (effective) = 3.200 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.000
siesta: k-grid: 0 1 0 0.000
siesta: k-grid: 0 0 1 0.000
diag: Algorithm = D&C
diag: Parallel over k = F
diag: Use parallel 2D distribution = T
diag: Parallel block-size = 3
diag: Parallel distribution = 2 x 4
diag: Used triangular part = Lower
diag: Absolute tolerance = 0.100E-15
diag: Orthogonalization factor = 0.100E-05
diag: Memory factor = 1.0000
ts: **************************************************************
ts: Save H and S matrices = F
ts: Save DM and EDM matrices = F
ts: Only save the overlap matrix S = F
ts: **************************************************************
************************ Begin: TS CHECKS AND WARNINGS ************************
************************ End: TS CHECKS AND WARNINGS **************************
====================================
Begin MD step = 1
====================================
outcoor: Atomic coordinates (Ang):
0.00547694 -0.00773800 0.00731113 1 1 O
0.69507612 0.71298010 -0.00050255 2 2 H
-0.78278591 0.58126978 -0.11999193 2 3 H
outcell: Unit cell vectors (Ang):
8.000860 0.000000 0.000000
0.000000 7.999793 0.000000
0.000000 0.000000 6.400270
outcell: Cell vector modules (Ang) : 8.000860 7.999793 6.400270
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6507
refcount: 1>
new_DM -- step: 1
Initializing Density Matrix...
DM filled with atomic data:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 11: 25 1: 6 13: 20
4 10: 25 7: 25 13: 20
5 10: 25 7: 25 1: 12
6 1: 10 1: 6 9: 20
7 1: 9 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5134
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -82.248710
siesta: Eions = 815.854478
siesta: Ena = 174.888588
siesta: Ekin = 371.440794
siesta: Enl = -66.753861
siesta: Eso = 0.000000
siesta: Edftu = 0.000000
siesta: DEna = -14.729445
siesta: DUscf = 1.907936
siesta: DUext = 0.000000
siesta: Exc = -115.932246
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -467.458224
siesta: Etot = -465.032713
siesta: FreeEng = -465.032713
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -467.458224 -465.032713 -465.032713 1.368509 -4.716330 6.820511
timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.46
scf: 2 -466.124405 -465.690439 -465.690439 0.055452 -3.617197 2.516610
scf: 3 -465.777135 -465.763951 -465.763951 0.023387 -2.942435 0.377763
scf: 4 -465.769530 -465.766905 -465.766905 0.011261 -2.860720 0.279767
scf: 5 -465.769043 -465.768373 -465.768373 0.023845 -2.632959 0.051883
scf: 6 -465.768619 -465.768510 -465.768510 0.001682 -2.627880 0.032799
scf: 7 -465.768584 -465.768550 -465.768550 0.001042 -2.627573 0.016989
scf: 8 -465.768570 -465.768561 -465.768561 0.000590 -2.629876 0.011150
scf: 9 -465.768564 -465.768563 -465.768563 0.000505 -2.633717 0.004399
scf: 10 -465.768563 -465.768563 -465.768563 0.000093 -2.635628 0.002177
scf: 11 -465.768563 -465.768563 -465.768563 0.000024 -2.637068 0.001669
scf: 12 -465.768563 -465.768563 -465.768563 0.000020 -2.637377 0.000969
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000195130
max |H_out - H_in| (eV) : 0.0009685243
SCF cycle converged after 12 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7686
siesta: E_KS - E_eggbox = -465.7686
siesta: Atomic forces (eV/Ang):
1 0.005865 1.981772 -0.352854
2 -0.203855 -1.062904 0.082833
3 0.172252 -0.879733 0.101696
----------------------------------------
Tot -0.025738 0.039134 -0.168325
----------------------------------------
Max 1.981772
Res 0.819491 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.981772 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.75 4.59 -0.97 -0.52 -0.11 0.26
(Free)E + p*V (eV/cell) -466.1413
Target enthalpy (eV/cell) -465.7686
siesta: Stress tensor (static) (eV/Ang**3):
0.000581 0.000103 0.000044
0.000103 0.002981 -0.000281
0.000044 -0.000281 -0.000372
siesta: Pressure (static): -1.70329087 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000465 0.000161 -0.000069
0.000161 0.002867 -0.000327
-0.000069 -0.000327 -0.000603
siesta: Pressure (total): -1.45767265 kBar
Anneal: Kinetic Energy= 6.7095614319705559E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000019245851484
siesta: Temp_ion = 352.429 K
====================================
Begin MD step = 2
====================================
outcoor: Atomic coordinates (Ang):
0.00582924 -0.00783209 0.00762074 1 1 O
0.69204368 0.71631987 -0.00031820 2 2 H
-0.78546144 0.57950688 -0.12578643 2 3 H
outcell: Unit cell vectors (Ang):
8.000848 0.000000 0.000000
0.000000 7.999719 0.000000
0.000000 0.000000 6.400282
outcell: Cell vector modules (Ang) : 8.000848 7.999719 6.400282
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6471
refcount: 1>
new_DM -- step: 2
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 11: 25 1: 6 13: 20
4 10: 25 7: 25 13: 20
5 10: 25 7: 25 1: 12
6 1: 10 1: 6 9: 20
7 1: 9 7: 25 8: 20
8 1: 10 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5138
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.777099 -465.765700 -465.765700 0.005584 -2.640755 0.028191
scf: 2 -465.765545 -465.765667 -465.765667 0.001046 -2.657572 0.050431
scf: 3 -465.765741 -465.765722 -465.765722 0.000675 -2.646782 0.002398
scf: 4 -465.765723 -465.765723 -465.765723 0.000050 -2.646834 0.001673
scf: 5 -465.765723 -465.765723 -465.765723 0.000093 -2.646978 0.000364
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000927121
max |H_out - H_in| (eV) : 0.0003639528
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7657
siesta: Atomic forces (eV/Ang):
1 -0.076152 2.041720 -0.380328
2 -0.196272 -1.067216 0.087158
3 0.245621 -0.935613 0.117345
----------------------------------------
Tot -0.026804 0.038890 -0.175825
----------------------------------------
Max 2.041720
Res 0.846799 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.041720 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.96 4.77 -0.95 -0.59 -0.06 0.05
(Free)E + p*V (eV/cell) -466.1728
Target enthalpy (eV/cell) -465.7657
siesta: Stress tensor (static) (eV/Ang**3):
0.000714 -0.000012 0.000070
-0.000012 0.003073 -0.000312
0.000069 -0.000312 -0.000364
siesta: Pressure (static): -1.82794215 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000597 0.000033 -0.000038
0.000032 0.002975 -0.000371
-0.000040 -0.000371 -0.000590
siesta: Pressure (total): -1.59210176 kBar
Anneal: Kinetic Energy= 6.4733760974677390E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000018827137236
siesta: Temp_ion = 340.023 K
====================================
Begin MD step = 3
====================================
outcoor: Atomic coordinates (Ang):
0.00617901 -0.00787714 0.00792063 1 1 O
0.68894264 0.71924819 -0.00010118 2 2 H
-0.78803818 0.57739275 -0.13152487 2 3 H
outcell: Unit cell vectors (Ang):
8.000832 0.000000 0.000000
0.000000 7.999642 0.000000
0.000000 0.000000 6.400294
outcell: Cell vector modules (Ang) : 8.000832 7.999642 6.400294
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6431
refcount: 1>
new_DM -- step: 3
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 13: 20
5 10: 25 7: 25 1: 13
6 1: 10 1: 6 9: 20
7 1: 10 1: 6 1: 8
8 10: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5137
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.771901 -465.763542 -465.763542 0.005528 -2.649548 0.020455
scf: 2 -465.763463 -465.763527 -465.763527 0.000758 -2.661912 0.036752
scf: 3 -465.763567 -465.763557 -465.763557 0.000487 -2.654048 0.002275
scf: 4 -465.763558 -465.763558 -465.763558 0.000049 -2.654070 0.001598
scf: 5 -465.763558 -465.763558 -465.763558 0.000088 -2.654158 0.000360
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000879102
max |H_out - H_in| (eV) : 0.0003600325
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7636
siesta: Atomic forces (eV/Ang):
1 -0.158386 2.081900 -0.406536
2 -0.180307 -1.060608 0.090903
3 0.310606 -0.982874 0.132476
----------------------------------------
Tot -0.028087 0.038419 -0.183157
----------------------------------------
Max 2.081900
Res 0.867333 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.081900 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.12 4.88 -0.92 -0.66 -0.01 -0.16
(Free)E + p*V (eV/cell) -466.1963
Target enthalpy (eV/cell) -465.7636
siesta: Stress tensor (static) (eV/Ang**3):
0.000817 -0.000130 0.000097
-0.000130 0.003132 -0.000341
0.000095 -0.000341 -0.000354
siesta: Pressure (static): -1.92021622 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000701 -0.000098 -0.000007
-0.000099 0.003045 -0.000414
-0.000008 -0.000414 -0.000576
siesta: Pressure (total): -1.69267556 kBar
Anneal: Kinetic Energy= 6.2874628920203054E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000018361225189
siesta: Temp_ion = 330.258 K
====================================
Begin MD step = 4
====================================
outcoor: Atomic coordinates (Ang):
0.00652428 -0.00787230 0.00821020 1 1 O
0.68577925 0.72176848 0.00014985 2 2 H
-0.79049178 0.57491026 -0.13720164 2 3 H
outcell: Unit cell vectors (Ang):
8.000814 0.000000 0.000000
0.000000 7.999564 0.000000
0.000000 0.000000 6.400306
outcell: Cell vector modules (Ang) : 8.000814 7.999564 6.400306
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6390
refcount: 1>
new_DM -- step: 4
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 7: 25 1: 5 1: 6
3 7: 25 1: 5 7: 20
4 1: 6 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 6 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 13: 20
5 10: 25 7: 25 1: 13
6 1: 10 1: 6 9: 20
7 1: 10 1: 6 1: 8
8 10: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5132
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.767322 -465.762135 -465.762135 0.005486 -2.655681 0.013072
scf: 2 -465.762110 -465.762133 -465.762133 0.000551 -2.663208 0.022565
scf: 3 -465.762149 -465.762145 -465.762145 0.000287 -2.658503 0.002072
scf: 4 -465.762145 -465.762145 -465.762145 0.000046 -2.658468 0.001447
scf: 5 -465.762146 -465.762145 -465.762145 0.000076 -2.658470 0.000353
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000763679
max |H_out - H_in| (eV) : 0.0003534431
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7621
siesta: Atomic forces (eV/Ang):
1 -0.239363 2.102265 -0.431039
2 -0.155984 -1.043207 0.094376
3 0.366513 -1.021200 0.146486
----------------------------------------
Tot -0.028834 0.037858 -0.190177
----------------------------------------
Max 2.102265
Res 0.880831 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.102265 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.24 4.93 -0.90 -0.73 0.04 -0.37
(Free)E + p*V (eV/cell) -466.2113
Target enthalpy (eV/cell) -465.7621
siesta: Stress tensor (static) (eV/Ang**3):
0.000891 -0.000248 0.000122
-0.000248 0.003157 -0.000368
0.000121 -0.000368 -0.000345
siesta: Pressure (static): -1.97778245 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000775 -0.000230 0.000024
-0.000230 0.003076 -0.000455
0.000023 -0.000455 -0.000562
siesta: Pressure (total): -1.75677446 kBar
Anneal: Kinetic Energy= 6.1578815553667218E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000017892661397
siesta: Temp_ion = 323.451 K
====================================
Begin MD step = 5
====================================
outcoor: Atomic coordinates (Ang):
0.00686314 -0.00781717 0.00848888 1 1 O
0.68256292 0.72388824 0.00043615 2 2 H
-0.79280135 0.57204572 -0.14281155 2 3 H
outcell: Unit cell vectors (Ang):
8.000794 0.000000 0.000000
0.000000 7.999485 0.000000
0.000000 0.000000 6.400317
outcell: Cell vector modules (Ang) : 8.000794 7.999485 6.400317
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6346
refcount: 1>
new_DM -- step: 5
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 13: 20
5 10: 25 7: 25 1: 13
6 1: 10 1: 6 9: 20
7 1: 10 1: 6 1: 8
8 10: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5122
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.763473 -465.761533 -465.761533 0.005444 -2.658946 0.009646
scf: 2 -465.761535 -465.761537 -465.761537 0.000533 -2.661532 0.008017
scf: 3 -465.761541 -465.761540 -465.761540 0.000192 -2.660023 0.001400
scf: 4 -465.761540 -465.761540 -465.761540 0.000028 -2.659932 0.000971
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000275199
max |H_out - H_in| (eV) : 0.0009712507
SCF cycle converged after 4 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7615
siesta: Atomic forces (eV/Ang):
1 -0.319650 2.102571 -0.453379
2 -0.123284 -1.014764 0.097905
3 0.412705 -1.050499 0.158307
----------------------------------------
Tot -0.030229 0.037308 -0.197167
----------------------------------------
Max 2.102571
Res 0.887068 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.102571 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.31 4.91 -0.88 -0.79 0.08 -0.58
(Free)E + p*V (eV/cell) -466.2170
Target enthalpy (eV/cell) -465.7615
siesta: Stress tensor (static) (eV/Ang**3):
0.000930 -0.000369 0.000145
-0.000370 0.003147 -0.000393
0.000141 -0.000392 -0.000336
siesta: Pressure (static): -1.99794008 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000817 -0.000364 0.000055
-0.000364 0.003067 -0.000494
0.000051 -0.000493 -0.000548
siesta: Pressure (total): -1.78148472 kBar
Anneal: Kinetic Energy= 6.0886520458293542E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000017435190454
siesta: Temp_ion = 319.815 K
====================================
Begin MD step = 6
====================================
outcoor: Atomic coordinates (Ang):
0.00719366 -0.00771185 0.00875615 1 1 O
0.67930622 0.72561915 0.00075898 2 2 H
-0.79494977 0.56878885 -0.14835025 2 3 H
outcell: Unit cell vectors (Ang):
8.000773 0.000000 0.000000
0.000000 7.999407 0.000000
0.000000 0.000000 6.400329
outcell: Cell vector modules (Ang) : 8.000773 7.999407 6.400329
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6303
refcount: 1>
new_DM -- step: 6
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 13: 20
5 10: 25 7: 25 1: 13
6 1: 10 1: 6 9: 20
7 1: 10 1: 6 1: 8
8 10: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5114
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.760448 -465.761773 -465.761773 0.005365 -2.659163 0.009413
scf: 2 -465.761778 -465.761778 -465.761778 0.000506 -2.657196 0.005640
scf: 3 -465.761781 -465.761780 -465.761780 0.000166 -2.658290 0.001209
scf: 4 -465.761780 -465.761780 -465.761780 0.000022 -2.658369 0.000849
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000221775
max |H_out - H_in| (eV) : 0.0008488782
SCF cycle converged after 4 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7618
siesta: Atomic forces (eV/Ang):
1 -0.396684 2.083082 -0.473984
2 -0.083325 -0.976392 0.100803
3 0.449123 -1.070300 0.169663
----------------------------------------
Tot -0.030886 0.036390 -0.203518
----------------------------------------
Max 2.083082
Res 0.886174 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.083082 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.33 4.83 -0.85 -0.85 0.13 -0.79
(Free)E + p*V (eV/cell) -466.2144
Target enthalpy (eV/cell) -465.7618
siesta: Stress tensor (static) (eV/Ang**3):
0.000941 -0.000488 0.000165
-0.000489 0.003102 -0.000414
0.000162 -0.000413 -0.000327
siesta: Pressure (static): -1.98432115 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000831 -0.000494 0.000083
-0.000495 0.003018 -0.000529
0.000080 -0.000528 -0.000534
siesta: Pressure (total): -1.77029706 kBar
Anneal: Kinetic Energy= 6.0810660255428651E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000016963284888
siesta: Temp_ion = 319.416 K
====================================
Begin MD step = 7
====================================
outcoor: Atomic coordinates (Ang):
0.00751403 -0.00755690 0.00901155 1 1 O
0.67602444 0.72697664 0.00111937 2 2 H
-0.79692362 0.56513303 -0.15381357 2 3 H
outcell: Unit cell vectors (Ang):
8.000752 0.000000 0.000000
0.000000 7.999330 0.000000
0.000000 0.000000 6.400339
outcell: Cell vector modules (Ang) : 8.000752 7.999330 6.400339
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6259
refcount: 1>
new_DM -- step: 7
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 13: 20
5 10: 25 7: 25 1: 13
6 1: 10 1: 6 9: 20
7 1: 10 1: 6 1: 8
8 10: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5106
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.758268 -465.762828 -465.762828 0.005327 -2.656771 0.012717
scf: 2 -465.762805 -465.762826 -465.762826 0.000681 -2.649378 0.021557
scf: 3 -465.762841 -465.762837 -465.762837 0.000392 -2.653978 0.001993
scf: 4 -465.762838 -465.762838 -465.762838 0.000045 -2.654007 0.001392
scf: 5 -465.762838 -465.762838 -465.762838 0.000075 -2.654000 0.000335
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000746354
max |H_out - H_in| (eV) : 0.0003346497
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7628
siesta: Atomic forces (eV/Ang):
1 -0.469598 2.043068 -0.492320
2 -0.036517 -0.927917 0.103104
3 0.475322 -1.080429 0.179892
----------------------------------------
Tot -0.030794 0.034722 -0.209324
----------------------------------------
Max 2.043068
Res 0.877854 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.043068 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.30 4.69 -0.83 -0.90 0.17 -0.99
(Free)E + p*V (eV/cell) -466.2031
Target enthalpy (eV/cell) -465.7628
siesta: Stress tensor (static) (eV/Ang**3):
0.000920 -0.000602 0.000183
-0.000602 0.003022 -0.000431
0.000182 -0.000431 -0.000318
siesta: Pressure (static): -1.93577921 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000814 -0.000619 0.000109
-0.000619 0.002929 -0.000559
0.000108 -0.000559 -0.000519
siesta: Pressure (total): -1.72201961 kBar
Anneal: Kinetic Energy= 6.1336195800994102E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000016476874858
siesta: Temp_ion = 322.177 K
====================================
Begin MD step = 8
====================================
outcoor: Atomic coordinates (Ang):
0.00782253 -0.00735340 0.00925467 1 1 O
0.67273544 0.72797993 0.00151811 2 2 H
-0.79871341 0.56107528 -0.15919780 2 3 H
outcell: Unit cell vectors (Ang):
8.000731 0.000000 0.000000
0.000000 7.999255 0.000000
0.000000 0.000000 6.400350
outcell: Cell vector modules (Ang) : 8.000731 7.999255 6.400350
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6217
refcount: 1>
new_DM -- step: 8
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.940 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 13: 20
5 10: 25 7: 25 1: 13
6 1: 10 1: 6 9: 20
7 1: 10 1: 6 1: 8
8 10: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5091
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.756950 -465.764658 -465.764658 0.005318 -2.651203 0.019893
scf: 2 -465.764588 -465.764645 -465.764645 0.000999 -2.639320 0.034598
scf: 3 -465.764681 -465.764672 -465.764672 0.000600 -2.646847 0.002193
scf: 4 -465.764672 -465.764672 -465.764672 0.000048 -2.646818 0.001522
scf: 5 -465.764673 -465.764672 -465.764672 0.000085 -2.646726 0.000338
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000849654
max |H_out - H_in| (eV) : 0.0003375570
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7647
siesta: Atomic forces (eV/Ang):
1 -0.538884 1.984246 -0.507760
2 0.016721 -0.869775 0.105408
3 0.490756 -1.081470 0.187456
----------------------------------------
Tot -0.031406 0.033001 -0.214896
----------------------------------------
Max 1.984246
Res 0.862742 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.984246 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.23 4.49 -0.81 -0.94 0.21 -1.18
(Free)E + p*V (eV/cell) -466.1833
Target enthalpy (eV/cell) -465.7647
siesta: Stress tensor (static) (eV/Ang**3):
0.000870 -0.000712 0.000196
-0.000712 0.002909 -0.000445
0.000195 -0.000445 -0.000310
siesta: Pressure (static): -1.85295337 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000768 -0.000739 0.000131
-0.000739 0.002802 -0.000586
0.000130 -0.000586 -0.000505
siesta: Pressure (total): -1.63734430 kBar
Anneal: Kinetic Energy= 6.2428562696242784E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000016034015460
siesta: Temp_ion = 327.914 K
====================================
Begin MD step = 9
====================================
outcoor: Atomic coordinates (Ang):
0.00811751 -0.00710284 0.00948515 1 1 O
0.66945947 0.72865185 0.00195601 2 2 H
-0.80031373 0.55661609 -0.16450023 2 3 H
outcell: Unit cell vectors (Ang):
8.000711 0.000000 0.000000
0.000000 7.999184 0.000000
0.000000 0.000000 6.400360
outcell: Cell vector modules (Ang) : 8.000711 7.999184 6.400360
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6177
refcount: 1>
new_DM -- step: 9
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 13: 20
5 10: 25 7: 25 1: 13
6 1: 10 1: 6 9: 20
7 1: 10 1: 6 1: 8
8 10: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5102
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.756463 -465.767178 -465.767178 0.005274 -2.642902 0.027606
scf: 2 -465.767036 -465.767148 -465.767148 0.001322 -2.626358 0.048103
scf: 3 -465.767216 -465.767198 -465.767198 0.000807 -2.636906 0.002344
scf: 4 -465.767199 -465.767199 -465.767199 0.000048 -2.636832 0.001559
scf: 5 -465.767199 -465.767199 -465.767199 0.000088 -2.636661 0.000335
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000880256
max |H_out - H_in| (eV) : 0.0003351416
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7672
siesta: Atomic forces (eV/Ang):
1 -0.603439 1.906557 -0.520020
2 0.075805 -0.802572 0.107426
3 0.495582 -1.073263 0.192874
----------------------------------------
Tot -0.032051 0.030722 -0.219721
----------------------------------------
Max 1.906557
Res 0.841006 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.906557 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.11 4.23 -0.79 -0.97 0.24 -1.37
(Free)E + p*V (eV/cell) -466.1552
Target enthalpy (eV/cell) -465.7672
siesta: Stress tensor (static) (eV/Ang**3):
0.000790 -0.000817 0.000206
-0.000817 0.002766 -0.000454
0.000204 -0.000454 -0.000303
siesta: Pressure (static): -1.73705153 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000693 -0.000852 0.000149
-0.000852 0.002640 -0.000607
0.000148 -0.000607 -0.000492
siesta: Pressure (total): -1.51760052 kBar
Anneal: Kinetic Energy= 6.4032494271688877E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000015623308072
siesta: Temp_ion = 336.339 K
====================================
Begin MD step = 10
====================================
outcoor: Atomic coordinates (Ang):
0.00839747 -0.00680718 0.00970272 1 1 O
0.66621895 0.72901863 0.00243374 2 2 H
-0.80172320 0.55175944 -0.16971895 2 3 H
outcell: Unit cell vectors (Ang):
8.000693 0.000000 0.000000
0.000000 7.999117 0.000000
0.000000 0.000000 6.400370
outcell: Cell vector modules (Ang) : 8.000693 7.999117 6.400370
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6140
refcount: 1>
new_DM -- step: 10
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 9 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 1: 9 7: 25 8: 20
4 11: 25 1: 6 13: 20
5 10: 25 7: 25 1: 13
6 1: 10 1: 6 9: 20
7 1: 10 1: 6 1: 8
8 10: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5084
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.756776 -465.770307 -465.770307 0.005230 -2.631835 0.034902
scf: 2 -465.770077 -465.770255 -465.770255 0.001624 -2.610863 0.060775
scf: 3 -465.770364 -465.770336 -465.770336 0.000998 -2.624262 0.002418
scf: 4 -465.770337 -465.770336 -465.770336 0.000048 -2.624148 0.001564
scf: 5 -465.770337 -465.770337 -465.770337 0.000088 -2.623906 0.000342
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000883723
max |H_out - H_in| (eV) : 0.0003415857
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7703
siesta: Atomic forces (eV/Ang):
1 -0.662180 1.811984 -0.528749
2 0.140078 -0.726993 0.109144
3 0.489775 -1.055977 0.195960
----------------------------------------
Tot -0.032327 0.029013 -0.223645
----------------------------------------
Max 1.811984
Res 0.813413 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.811984 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.94 3.92 -0.77 -1.00 0.26 -1.53
(Free)E + p*V (eV/cell) -466.1193
Target enthalpy (eV/cell) -465.7703
siesta: Stress tensor (static) (eV/Ang**3):
0.000679 -0.000916 0.000211
-0.000916 0.002595 -0.000458
0.000210 -0.000458 -0.000297
siesta: Pressure (static): -1.59005315 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000589 -0.000958 0.000163
-0.000958 0.002447 -0.000622
0.000162 -0.000622 -0.000480
siesta: Pressure (total): -1.36496198 kBar
Anneal: Kinetic Energy= 6.6071739245897676E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000015232679393
siesta: Temp_ion = 347.051 K
====================================
Begin MD step = 11
====================================
outcoor: Atomic coordinates (Ang):
0.00866103 -0.00646877 0.00990721 1 1 O
0.66303823 0.72910960 0.00295189 2 2 H
-0.80294450 0.54651272 -0.17485298 2 3 H
outcell: Unit cell vectors (Ang):
8.000678 0.000000 0.000000
0.000000 7.999055 0.000000
0.000000 0.000000 6.400380
outcell: Cell vector modules (Ang) : 8.000678 7.999055 6.400380
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6106
refcount: 1>
new_DM -- step: 11
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 10 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 1: 10 7: 25 8: 20
4 11: 25 1: 6 13: 20
5 11: 25 7: 25 1: 13
6 1: 10 1: 6 9: 20
7 1: 10 1: 6 1: 8
8 11: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5093
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.757806 -465.773910 -465.773910 0.005186 -2.618096 0.041694
scf: 2 -465.773581 -465.773835 -465.773835 0.001902 -2.592980 0.072454
scf: 3 -465.773989 -465.773949 -465.773949 0.001173 -2.609029 0.002466
scf: 4 -465.773950 -465.773949 -465.773949 0.000047 -2.608880 0.001557
scf: 5 -465.773950 -465.773950 -465.773950 0.000087 -2.608575 0.000392
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000874975
max |H_out - H_in| (eV) : 0.0003924647
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7739
siesta: Atomic forces (eV/Ang):
1 -0.714669 1.699556 -0.534310
2 0.208437 -0.643973 0.110547
3 0.473340 -1.029796 0.196507
----------------------------------------
Tot -0.032892 0.025787 -0.227256
----------------------------------------
Max 1.699556
Res 0.780188 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.699556 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.73 3.56 -0.75 -1.01 0.27 -1.69
(Free)E + p*V (eV/cell) -466.0754
Target enthalpy (eV/cell) -465.7739
siesta: Stress tensor (static) (eV/Ang**3):
0.000542 -0.001009 0.000211
-0.001009 0.002393 -0.000458
0.000209 -0.000458 -0.000292
siesta: Pressure (static): -1.41143459 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000457 -0.001055 0.000171
-0.001055 0.002220 -0.000633
0.000170 -0.000633 -0.000469
siesta: Pressure (total): -1.17917309 kBar
Anneal: Kinetic Energy= 6.8455362066189018E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000014891975457
siesta: Temp_ion = 359.571 K
====================================
Begin MD step = 12
====================================
outcoor: Atomic coordinates (Ang):
0.00890697 -0.00609039 0.01009852 1 1 O
0.65994317 0.72895685 0.00351089 2 2 H
-0.80398429 0.54088669 -0.17990227 2 3 H
outcell: Unit cell vectors (Ang):
8.000666 0.000000 0.000000
0.000000 7.998999 0.000000
0.000000 0.000000 6.400389
outcell: Cell vector modules (Ang) : 8.000666 7.998999 6.400389
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6078
refcount: 1>
new_DM -- step: 12
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 10 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 1: 10 7: 25 8: 20
4 11: 25 1: 6 13: 20
5 11: 25 7: 25 1: 13
6 1: 10 1: 6 9: 20
7 1: 10 1: 6 1: 8
8 11: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5092
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.759473 -465.777862 -465.777862 0.005340 -2.601809 0.047894
scf: 2 -465.777430 -465.777762 -465.777762 0.002153 -2.572885 0.082971
scf: 3 -465.777963 -465.777911 -465.777911 0.001329 -2.591352 0.002504
scf: 4 -465.777913 -465.777912 -465.777912 0.000046 -2.591172 0.001546
scf: 5 -465.777913 -465.777912 -465.777912 0.000086 -2.590810 0.000444
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000859185
max |H_out - H_in| (eV) : 0.0004441956
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7779
siesta: Atomic forces (eV/Ang):
1 -0.759407 1.571241 -0.535924
2 0.279524 -0.554649 0.111655
3 0.446446 -0.995113 0.194317
----------------------------------------
Tot -0.033438 0.021478 -0.229952
----------------------------------------
Max 1.571241
Res 0.742239 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.571241 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.48 3.15 -0.74 -1.02 0.28 -1.83
(Free)E + p*V (eV/cell) -466.0245
Target enthalpy (eV/cell) -465.7779
siesta: Stress tensor (static) (eV/Ang**3):
0.000380 -0.001091 0.000205
-0.001091 0.002165 -0.000453
0.000204 -0.000453 -0.000289
siesta: Pressure (static): -1.20505678 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000302 -0.001140 0.000174
-0.001140 0.001964 -0.000637
0.000173 -0.000637 -0.000460
siesta: Pressure (total): -0.96441446 kBar
Anneal: Kinetic Energy= 7.1083416508490238E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000014596444629
siesta: Temp_ion = 373.375 K
====================================
Begin MD step = 13
====================================
outcoor: Atomic coordinates (Ang):
0.00913425 -0.00567519 0.01027661 1 1 O
0.65696056 0.72859480 0.00411110 2 2 H
-0.80485320 0.53489531 -0.18486782 2 3 H
outcell: Unit cell vectors (Ang):
8.000658 0.000000 0.000000
0.000000 7.998949 0.000000
0.000000 0.000000 6.400399
outcell: Cell vector modules (Ang) : 8.000658 7.998949 6.400399
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6054
refcount: 1>
new_DM -- step: 13
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 10 7: 25 1: 7
2 11: 25 1: 6 1: 12
3 1: 10 7: 25 8: 20
4 11: 25 1: 6 13: 20
5 11: 25 7: 25 1: 13
6 1: 10 1: 6 9: 20
7 1: 10 1: 6 1: 8
8 11: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5092
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.761664 -465.782006 -465.782006 0.005784 -2.583108 0.053422
scf: 2 -465.781478 -465.781887 -465.781887 0.002373 -2.550760 0.092209
scf: 3 -465.782130 -465.782065 -465.782065 0.001465 -2.571385 0.002537
scf: 4 -465.782067 -465.782066 -465.782066 0.000046 -2.571176 0.001531
scf: 5 -465.782067 -465.782066 -465.782066 0.000087 -2.570763 0.000496
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000868952
max |H_out - H_in| (eV) : 0.0004956762
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7821
siesta: Atomic forces (eV/Ang):
1 -0.796277 1.430085 -0.533844
2 0.352237 -0.460271 0.112404
3 0.409637 -0.952241 0.189323
----------------------------------------
Tot -0.034403 0.017573 -0.232118
----------------------------------------
Max 1.430085
Res 0.701043 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.430085 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.20 2.71 -0.73 -1.02 0.27 -1.95
(Free)E + p*V (eV/cell) -465.9682
Target enthalpy (eV/cell) -465.7821
siesta: Stress tensor (static) (eV/Ang**3):
0.000197 -0.001165 0.000194
-0.001165 0.001921 -0.000443
0.000193 -0.000443 -0.000287
siesta: Pressure (static): -0.97803831 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000127 -0.001214 0.000171
-0.001215 0.001689 -0.000635
0.000169 -0.000635 -0.000453
siesta: Pressure (total): -0.72815606 kBar
Anneal: Kinetic Energy= 7.3852243787520724E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000014367829717
siesta: Temp_ion = 387.919 K
====================================
Begin MD step = 14
====================================
outcoor: Atomic coordinates (Ang):
0.00934203 -0.00522661 0.01044158 1 1 O
0.65411779 0.72805967 0.00475270 2 2 H
-0.80556556 0.52855555 -0.18975170 2 3 H
outcell: Unit cell vectors (Ang):
8.000655 0.000000 0.000000
0.000000 7.998907 0.000000
0.000000 0.000000 6.400408
outcell: Cell vector modules (Ang) : 8.000655 7.998907 6.400408
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6037
refcount: 1>
new_DM -- step: 14
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 10 7: 25 1: 7
2 12: 25 1: 6 1: 12
3 1: 10 7: 25 8: 20
4 12: 25 1: 6 13: 20
5 11: 25 7: 25 1: 13
6 1: 11 1: 6 9: 20
7 1: 11 1: 6 1: 8
8 11: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5088
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.764286 -465.786208 -465.786208 0.006171 -2.562145 0.058221
scf: 2 -465.785581 -465.786062 -465.786062 0.002561 -2.526793 0.100065
scf: 3 -465.786354 -465.786278 -465.786278 0.001579 -2.549292 0.002568
scf: 4 -465.786280 -465.786279 -465.786279 0.000050 -2.549057 0.001517
scf: 5 -465.786280 -465.786279 -465.786279 0.000092 -2.548602 0.000545
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000921359
max |H_out - H_in| (eV) : 0.0005453824
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7863
siesta: Atomic forces (eV/Ang):
1 -0.823992 1.277073 -0.527929
2 0.425444 -0.362104 0.112795
3 0.362880 -0.901597 0.181173
----------------------------------------
Tot -0.035668 0.013372 -0.233961
----------------------------------------
Max 1.277073
Res 0.657505 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.277073 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.11 2.24 -0.72 -1.01 0.25 -2.05
(Free)E + p*V (eV/cell) -465.9063
Target enthalpy (eV/cell) -465.7863
siesta: Stress tensor (static) (eV/Ang**3):
-0.000007 -0.001227 0.000177
-0.001228 0.001659 -0.000428
0.000176 -0.000428 -0.000287
siesta: Pressure (static): -0.72909939 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000070 -0.001276 0.000160
-0.001276 0.001397 -0.000628
0.000158 -0.000628 -0.000448
siesta: Pressure (total): -0.46948252 kBar
Anneal: Kinetic Energy= 7.6659645590842268E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000014222920839
siesta: Temp_ion = 402.665 K
====================================
Begin MD step = 15
====================================
outcoor: Atomic coordinates (Ang):
0.00952969 -0.00474839 0.01059359 1 1 O
0.65144236 0.72738907 0.00543577 2 2 H
-0.80613949 0.52188735 -0.19455715 2 3 H
outcell: Unit cell vectors (Ang):
8.000657 0.000000 0.000000
0.000000 7.998872 0.000000
0.000000 0.000000 6.400417
outcell: Cell vector modules (Ang) : 8.000657 7.998872 6.400417
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6025
refcount: 1>
new_DM -- step: 15
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 10 7: 25 1: 7
2 1: 14 1: 6 1: 8
3 1: 10 7: 25 8: 20
4 1: 14 1: 6 9: 20
5 11: 25 7: 25 1: 13
6 15: 25 1: 6 1: 12
7 15: 25 1: 6 13: 20
8 11: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5092
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.767271 -465.790367 -465.790367 0.006493 -2.539085 0.062214
scf: 2 -465.789660 -465.790203 -465.790203 0.002713 -2.501197 0.106404
scf: 3 -465.790532 -465.790446 -465.790446 0.001671 -2.525258 0.002597
scf: 4 -465.790448 -465.790447 -465.790447 0.000052 -2.525000 0.001502
scf: 5 -465.790448 -465.790448 -465.790448 0.000096 -2.524511 0.000592
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000961880
max |H_out - H_in| (eV) : 0.0005918475
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7904
siesta: Atomic forces (eV/Ang):
1 -0.841626 1.114935 -0.518205
2 0.497605 -0.261771 0.112863
3 0.307158 -0.843777 0.169864
----------------------------------------
Tot -0.036864 0.009386 -0.235479
----------------------------------------
Max 1.114935
Res 0.613187 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.114935 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.45 1.75 -0.71 -0.99 0.23 -2.12
(Free)E + p*V (eV/cell) -465.8407
Target enthalpy (eV/cell) -465.7904
siesta: Stress tensor (static) (eV/Ang**3):
-0.000226 -0.001278 0.000153
-0.001278 0.001388 -0.000409
0.000152 -0.000409 -0.000289
siesta: Pressure (static): -0.46594608 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000281 -0.001324 0.000142
-0.001324 0.001094 -0.000615
0.000141 -0.000615 -0.000445
siesta: Pressure (total): -0.19645926 kBar
Anneal: Kinetic Energy= 7.9410745728880384E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000014130286579
siesta: Temp_ion = 417.116 K
====================================
Begin MD step = 16
====================================
outcoor: Atomic coordinates (Ang):
0.00969684 -0.00424446 0.01073290 1 1 O
0.64896130 0.72662130 0.00616025 2 2 H
-0.80659640 0.51491326 -0.19928863 2 3 H
outcell: Unit cell vectors (Ang):
8.000664 0.000000 0.000000
0.000000 7.998844 0.000000
0.000000 0.000000 6.400426
outcell: Cell vector modules (Ang) : 8.000664 7.998844 6.400426
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6021
refcount: 1>
new_DM -- step: 16
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 10 7: 25 1: 7
2 12: 25 1: 6 1: 12
3 1: 10 7: 25 8: 20
4 12: 25 1: 6 13: 20
5 11: 25 7: 25 1: 13
6 1: 11 1: 6 9: 20
7 1: 11 1: 6 1: 8
8 11: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5079
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.770508 -465.794343 -465.794343 0.006749 -2.514101 0.065373
scf: 2 -465.793574 -465.794165 -465.794165 0.002830 -2.474162 0.111207
scf: 3 -465.794525 -465.794431 -465.794431 0.001739 -2.499463 0.002623
scf: 4 -465.794432 -465.794432 -465.794432 0.000054 -2.499186 0.001512
scf: 5 -465.794433 -465.794432 -465.794432 0.000099 -2.498670 0.000633
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000990211
max |H_out - H_in| (eV) : 0.0006332024
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7944
siesta: Atomic forces (eV/Ang):
1 -0.848257 0.945876 -0.504667
2 0.567059 -0.161009 0.112523
3 0.243275 -0.779498 0.155276
----------------------------------------
Tot -0.037923 0.005368 -0.236868
----------------------------------------
Max 0.945876
Res 0.569596 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.945876 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.81 1.26 -0.71 -0.96 0.19 -2.17
(Free)E + p*V (eV/cell) -465.7721
Target enthalpy (eV/cell) -465.7944
siesta: Stress tensor (static) (eV/Ang**3):
-0.000457 -0.001314 0.000124
-0.001314 0.001110 -0.000386
0.000122 -0.000386 -0.000293
siesta: Pressure (static): -0.19199905 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000505 -0.001357 0.000117
-0.001357 0.000785 -0.000597
0.000116 -0.000597 -0.000444
siesta: Pressure (total): 0.08715946 kBar
Anneal: Kinetic Energy= 8.2023379472691074E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000014122053449
siesta: Temp_ion = 430.839 K
====================================
Begin MD step = 17
====================================
outcoor: Atomic coordinates (Ang):
0.00984338 -0.00371891 0.01085986 1 1 O
0.64670058 0.72579476 0.00692593 2 2 H
-0.80696077 0.50765824 -0.20395180 2 3 H
outcell: Unit cell vectors (Ang):
8.000676 0.000000 0.000000
0.000000 7.998825 0.000000
0.000000 0.000000 6.400435
outcell: Cell vector modules (Ang) : 8.000676 7.998825 6.400435
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6023
refcount: 1>
new_DM -- step: 17
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 7: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 6
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 10 7: 25 1: 7
2 12: 25 1: 6 1: 12
3 1: 10 7: 25 8: 20
4 12: 25 1: 6 13: 20
5 11: 25 7: 25 1: 13
6 1: 11 1: 6 9: 20
7 1: 11 1: 6 1: 8
8 11: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5082
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.773944 -465.798064 -465.798064 0.006935 -2.487372 0.067666
scf: 2 -465.797252 -465.797877 -465.797877 0.002910 -2.445897 0.114434
scf: 3 -465.798257 -465.798158 -465.798158 0.001783 -2.472102 0.002676
scf: 4 -465.798159 -465.798158 -465.798158 0.000056 -2.471810 0.001525
scf: 5 -465.798159 -465.798159 -465.798159 0.000101 -2.471275 0.000668
scf: 6 -465.798159 -465.798159 -465.798159 0.000011 -2.471209 0.000410
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000107450
max |H_out - H_in| (eV) : 0.0004100741
SCF cycle converged after 6 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.7982
siesta: Atomic forces (eV/Ang):
1 -0.843209 0.772359 -0.487205
2 0.632051 -0.061676 0.111566
3 0.172024 -0.709571 0.137545
----------------------------------------
Tot -0.039134 0.001111 -0.238094
----------------------------------------
Max 0.843209
Res 0.528378 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.843209 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.18 0.76 -0.71 -0.92 0.14 -2.20
(Free)E + p*V (eV/cell) -465.7018
Target enthalpy (eV/cell) -465.7982
siesta: Stress tensor (static) (eV/Ang**3):
-0.000697 -0.001335 0.000089
-0.001335 0.000830 -0.000357
0.000088 -0.000357 -0.000299
siesta: Pressure (static): 0.08853476 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000736 -0.001373 0.000086
-0.001374 0.000476 -0.000574
0.000085 -0.000574 -0.000446
siesta: Pressure (total): 0.37687780 kBar
Anneal: Kinetic Energy= 8.4432239700775596E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000014188735704
siesta: Temp_ion = 443.492 K
====================================
Begin MD step = 18
====================================
outcoor: Atomic coordinates (Ang):
0.00996945 -0.00317595 0.01097490 1 1 O
0.64468439 0.72494722 0.00773235 2 2 H
-0.80725983 0.50014936 -0.20855352 2 3 H
outcell: Unit cell vectors (Ang):
8.000695 0.000000 0.000000
0.000000 7.998814 0.000000
0.000000 0.000000 6.400444
outcell: Cell vector modules (Ang) : 8.000695 7.998814 6.400444
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6033
refcount: 1>
new_DM -- step: 18
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 10 7: 25 1: 7
2 1: 15 1: 6 1: 8
3 1: 10 7: 25 8: 20
4 1: 15 1: 6 9: 20
5 11: 25 7: 25 1: 13
6 16: 25 1: 6 1: 12
7 16: 25 1: 6 13: 20
8 11: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5079
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.777517 -465.801453 -465.801453 0.007057 -2.459092 0.069074
scf: 2 -465.800622 -465.801263 -465.801263 0.002954 -2.416614 0.116043
scf: 3 -465.801653 -465.801551 -465.801551 0.001805 -2.443374 0.002895
scf: 4 -465.801553 -465.801552 -465.801552 0.000057 -2.443070 0.001640
scf: 5 -465.801553 -465.801552 -465.801552 0.000102 -2.442524 0.000695
scf: 6 -465.801552 -465.801552 -465.801552 0.000011 -2.442456 0.000429
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000111130
max |H_out - H_in| (eV) : 0.0004286267
SCF cycle converged after 6 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8016
siesta: Atomic forces (eV/Ang):
1 -0.825463 0.598507 -0.465891
2 0.691109 0.034258 0.110317
3 0.095157 -0.635289 0.116506
----------------------------------------
Tot -0.039197 -0.002524 -0.239068
----------------------------------------
Max 0.825463
Res 0.491466 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.825463 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.55 0.28 -0.72 -0.87 0.08 -2.20
(Free)E + p*V (eV/cell) -465.6319
Target enthalpy (eV/cell) -465.8016
siesta: Stress tensor (static) (eV/Ang**3):
-0.000937 -0.001339 0.000049
-0.001339 0.000558 -0.000325
0.000048 -0.000325 -0.000307
siesta: Pressure (static): 0.36661858 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000969 -0.001373 0.000048
-0.001373 0.000176 -0.000546
0.000047 -0.000546 -0.000450
siesta: Pressure (total): 0.66342934 kBar
Anneal: Kinetic Energy= 8.6593256292783229E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000014336713370
siesta: Temp_ion = 454.843 K
====================================
Begin MD step = 19
====================================
outcoor: Atomic coordinates (Ang):
0.01007554 -0.00261976 0.01107858 1 1 O
0.64293464 0.72411505 0.00857898 2 2 H
-0.80752283 0.49241522 -0.21310191 2 3 H
outcell: Unit cell vectors (Ang):
8.000720 0.000000 0.000000
0.000000 7.998810 0.000000
0.000000 0.000000 6.400453
outcell: Cell vector modules (Ang) : 8.000720 7.998810 6.400453
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6049
refcount: 1>
new_DM -- step: 19
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.940 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 10 7: 25 1: 7
2 1: 15 1: 6 1: 8
3 1: 10 7: 25 8: 20
4 1: 15 1: 6 9: 20
5 11: 25 7: 25 1: 13
6 16: 25 1: 6 1: 12
7 16: 25 1: 6 13: 20
8 11: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5058
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.781205 -465.804489 -465.804489 0.007092 -2.429454 0.069606
scf: 2 -465.803662 -465.804302 -465.804302 0.002962 -2.386496 0.116161
scf: 3 -465.804693 -465.804590 -465.804590 0.001805 -2.413475 0.003100
scf: 4 -465.804592 -465.804591 -465.804591 0.000057 -2.413166 0.001754
scf: 5 -465.804592 -465.804591 -465.804591 0.000101 -2.412618 0.000714
scf: 6 -465.804591 -465.804591 -465.804591 0.000011 -2.412551 0.000443
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000113103
max |H_out - H_in| (eV) : 0.0004429172
SCF cycle converged after 6 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8046
siesta: Atomic forces (eV/Ang):
1 -0.795132 0.424811 -0.441166
2 0.742385 0.124810 0.108495
3 0.013411 -0.557837 0.092509
----------------------------------------
Tot -0.039336 -0.008216 -0.240163
----------------------------------------
Max 0.795132
Res 0.460161 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.795132 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.93 -0.19 -0.73 -0.82 0.01 -2.17
(Free)E + p*V (eV/cell) -465.5621
Target enthalpy (eV/cell) -465.8046
siesta: Stress tensor (static) (eV/Ang**3):
-0.001179 -0.001325 0.000004
-0.001326 0.000290 -0.000289
0.000003 -0.000289 -0.000317
siesta: Pressure (static): 0.64408619 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001204 -0.001356 0.000004
-0.001356 -0.000116 -0.000514
0.000003 -0.000514 -0.000456
siesta: Pressure (total): 0.94849288 kBar
Anneal: Kinetic Energy= 8.8485253986692047E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000014573407716
siesta: Temp_ion = 464.781 K
====================================
Begin MD step = 20
====================================
outcoor: Atomic coordinates (Ang):
0.01016239 -0.00205452 0.01117149 1 1 O
0.64147022 0.72333251 0.00946503 2 2 H
-0.80778084 0.48448559 -0.21760614 2 3 H
outcell: Unit cell vectors (Ang):
8.000750 0.000000 0.000000
0.000000 7.998813 0.000000
0.000000 0.000000 6.400463
outcell: Cell vector modules (Ang) : 8.000750 7.998813 6.400463
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6073
refcount: 1>
new_DM -- step: 20
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 10 7: 25 1: 7
2 1: 15 1: 6 1: 8
3 1: 10 7: 25 8: 20
4 1: 15 1: 6 9: 20
5 11: 25 7: 25 1: 13
6 16: 25 1: 6 1: 12
7 16: 25 1: 6 13: 20
8 11: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5063
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.784998 -465.807169 -465.807169 0.007052 -2.398664 0.069279
scf: 2 -465.806366 -465.806989 -465.806989 0.002936 -2.355749 0.114811
scf: 3 -465.807371 -465.807270 -465.807270 0.001782 -2.382613 0.003281
scf: 4 -465.807272 -465.807271 -465.807271 0.000057 -2.382304 0.001854
scf: 5 -465.807272 -465.807272 -465.807272 0.000099 -2.381763 0.000724
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000989446
max |H_out - H_in| (eV) : 0.0007240877
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8073
siesta: Atomic forces (eV/Ang):
1 -0.753055 0.255476 -0.413429
2 0.784303 0.208182 0.106244
3 -0.071160 -0.478572 0.065881
----------------------------------------
Tot -0.039912 -0.014914 -0.241305
----------------------------------------
Max 0.784303
Res 0.436078 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.784303 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.29 -0.63 -0.75 -0.77 -0.07 -2.12
(Free)E + p*V (eV/cell) -465.4951
Target enthalpy (eV/cell) -465.8073
siesta: Stress tensor (static) (eV/Ang**3):
-0.001409 -0.001298 -0.000045
-0.001298 0.000035 -0.000252
-0.000046 -0.000252 -0.000329
siesta: Pressure (static): 0.90994500 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001427 -0.001324 -0.000044
-0.001325 -0.000393 -0.000480
-0.000046 -0.000480 -0.000466
siesta: Pressure (total): 1.22100136 kBar
Anneal: Kinetic Energy= 9.0108889602755066E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000014892959881
siesta: Temp_ion = 473.309 K
siesta: Program's energy decomposition (eV):
siesta: Ebs = -103.716386
siesta: Eions = 815.854478
siesta: Ena = 175.041673
siesta: Ekin = 352.166313
siesta: Enl = -62.194914
siesta: Eso = 0.000000
siesta: Edftu = 0.000000
siesta: DEna = -2.799606
siesta: DUscf = 0.740732
siesta: DUext = 0.000000
siesta: Exc = -112.906991
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.122355
siesta: Eharris = -465.684917
siesta: Etot = -465.684917
siesta: FreeEng = -465.684917
siesta: Final energy (eV):
siesta: Band Struct. = -103.716386
siesta: Kinetic = 352.166313
siesta: Hartree = 415.187044
siesta: Edftu = 0.000000
siesta: Eso = 0.000000
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -112.906991
siesta: Ion-electron = -1138.323169
siesta: Ion-ion = 18.069531
siesta: Ekinion = 0.122355
siesta: Total = -465.684917
siesta: Fermi = -2.381763
siesta: Atomic forces (eV/Ang):
siesta: 1 -0.753055 0.255476 -0.413429
siesta: 2 0.784303 0.208182 0.106244
siesta: 3 -0.071160 -0.478572 0.065881
siesta: ----------------------------------------
siesta: Tot -0.039912 -0.014914 -0.241305
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.001409 -0.001298 -0.000045
siesta: -0.001298 0.000035 -0.000252
siesta: -0.000046 -0.000252 -0.000329
siesta: Cell volume = 409.607278 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00000619 0.00000227 Ry/Bohr**3
siesta: 0.00056794 0.00020885 eV/Ang**3
siesta: 0.90994500 0.33461157 kBar
(Free)E+ p_basis*V_orbitals = -465.222105
(Free)Eharris+ p_basis*V_orbitals = -465.222105
siesta: Electric dipole (a.u.) = -0.086058 0.559014 -0.107419
siesta: Electric dipole (Debye) = -0.218738 1.420873 -0.273032
cite: Please see "h2o.bib" for an exhaustive BiBTeX file.
cite: Please clearly indicate Siesta version in published work: v4.1-b4-351
cite: This calculation has made use of the following articles
cite: which are encouraged to be cited in a published work.
Primary SIESTA paper
DOI: www.doi.org/10.1088/0953-8984/14/11/302
>> End of run: 22-JAN-2021 21:45:20
Job completed
Siesta Version : v4.1-b4-351
Architecture : x86_64-linux-n-62-26-19
Compiler version: GNU Fortran (GCC) 9.3.0
Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto
PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa
Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis
PARALLEL version
NetCDF support
NetCDF-4 support
NetCDF-4 MPI-IO support
METIS ordering support
Lua support
* Running on 8 nodes in parallel
>> Start of run: 22-JAN-2021 21:45:21
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.53000
************************** Dump of input data file ****************************
SystemName Water molecule -- md anneal
SystemLabel h2o
NumberOfAtoms 3
NumberOfSpecies 2
MeshCutoff 100 Ry
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 1 H
%endblock ChemicalSpeciesLabel
LatticeConstant 8.0 Ang
%block LatticeVectors
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 0.8
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1
0.757 0.586 0.000 2
-0.757 0.586 0.000 2
%endblock AtomicCoordinatesAndAtomicSpecies
Solution.Method diagon
MeshCutoff 100 Ry
WriteCoorStep .true.
WriteForces .true.
WriteMDHistory .true.
MD.UseSaveXV T
MD.TypeOfRun Anneal
MD.InitialTemperature 600 K
MD.TargetTemperature 0 K
MD.Initial.Time.Step 1
MD.Final.Time.Step 20
MD.Length.Time.Step 0.2 fs
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: Water molecule -- md anneal
reinit: -----------------------------------------------------------------------
reinit: System Label: h2o
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Atomic number: 8 Label: O
Species number: 2 Atomic number: 1 Label: H
Ground state valence configuration: 2s02 2p04
Reading pseudopotential information in formatted form from O.psf
Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.14
2p( 4.00) rc: 1.14
3d( 0.00) rc: 1.14
4f( 0.00) rc: 1.14
Ground state valence configuration: 1s01
Reading pseudopotential information in formatted form from H.psf
Valence configuration for pseudopotential generation:
1s( 1.00) rc: 1.25
2p( 0.00) rc: 1.25
3d( 0.00) rc: 1.25
4f( 0.00) rc: 1.25
For O, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For H, standard SIESTA heuristics set lmxkb to 2
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
===============================================================================
O Z= 8 Mass= 16.000 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
i=1 nzeta=2 polorb=0 (2s)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
i=1 nzeta=2 polorb=1 (2p)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for O (Z = 8)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Valence charge for ps generation: 6.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.1278
V l=1 = -2*Zval/r beyond r= 1.1278
V l=2 = -2*Zval/r beyond r= 1.1278
V l=3 = -2*Zval/r beyond r= 1.1138
All V_l potentials equal beyond r= 1.1278
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.1278
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910
l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047
l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484
l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 3.305093
energy = -1.723766
kinetic = 1.614911
potential(screened) = -3.338677
potential(ionic) = -11.304675
izeta = 2
rmatch = 2.510382
splitnorm = 0.150000
energy = -1.471299
kinetic = 2.446434
potential(screened) = -3.917732
potential(ionic) = -12.476133
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 3.937239
energy = -0.658841
kinetic = 5.005986
potential(screened) = -5.664827
potential(ionic) = -13.452360
izeta = 2
rmatch = 2.541963
splitnorm = 0.150000
energy = -0.367441
kinetic = 7.530509
potential(screened) = -7.897949
potential(ionic) = -16.611953
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 2p
izeta = 1
rc = 3.937239
energy = 2.398520
kinetic = 4.716729
potential(screened) = -2.318209
potential(ionic) = -8.603170
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
2s( 2.00)
2p( 4.00)
Vna: chval, zval: 6.00000 6.00000
Vna: Cut-off radius for the neutral-atom potential: 3.937239
atom: _________________________________________________________________________
===============================================================================
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=1
i=1 nzeta=2 polorb=1 (1s)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for H (Z = 1)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Valence charge for ps generation: 1.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.2343
V l=1 = -2*Zval/r beyond r= 1.2189
V l=2 = -2*Zval/r beyond r= 1.2189
All V_l potentials equal beyond r= 1.2343
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.2343
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
KBgen: Total number of Kleinman-Bylander projectors: 9
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 1s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 4.828263
energy = -0.449375
kinetic = 0.929372
potential(screened) = -1.378747
potential(ionic) = -1.915047
izeta = 2
rmatch = 3.854947
splitnorm = 0.150000
energy = -0.336153
kinetic = 1.505294
potential(screened) = -1.841447
potential(ionic) = -2.413582
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 1s
izeta = 1
rc = 4.828263
energy = 0.706972
kinetic = 1.396397
potential(screened) = -0.689424
potential(ionic) = -1.169792
atom: Total number of Sankey-type orbitals: 5
atm_pop: Valence configuration (for local Pseudopot. screening):
1s( 1.00)
Vna: chval, zval: 1.00000 1.00000
Vna: Cut-off radius for the neutral-atom potential: 4.828263
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 1 H # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
O 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
3.305 2.510
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
3.937 2.542
1.000 1.000
H 1 # Species label, number of l-shells
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.828 3.855
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
Dumping basis to NetCDF file O.ion.nc
Dumping basis to NetCDF file H.ion.nc
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in Angstroms)
ioxv: Reading coordinates and velocities from file
! Info in XV file prevails over previous structure input
siesta: Atomic coordinates (Bohr) and species
siesta: 0.01933 -0.00280 0.02127 1 1
siesta: 1.21000 1.36558 0.01963 2 2
siesta: -1.52702 0.90025 -0.41966 2 3
siesta: System type = molecule
initatomlists: Number of atoms, orbitals, and projectors: 3 23 34
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Spin configuration = none
redata: Number of spin components = 1
redata: Time-Reversal Symmetry = T
redata: Spin spiral = F
redata: Long output = F
redata: Number of Atomic Species = 2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = NO
redata: Matel table size (NRTAB) = 1024
redata: Mesh Cutoff = 100.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Min. number of SCF Iter = 0
redata: Max. number of SCF Iter = 1000
redata: SCF convergence failure will abort job
redata: SCF mix quantity = Hamiltonian
redata: Mix DM or H after convergence = F
redata: Recompute H after scf cycle = F
redata: Mix DM in first SCF step = T
redata: Write Pulay info on disk = F
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: Require Harris convergence for SCF = F
redata: Harris energy tolerance for SCF = 0.000100 eV
redata: Require DM convergence for SCF = T
redata: DM tolerance for SCF = 0.000100
redata: Require EDM convergence for SCF = F
redata: EDM tolerance for SCF = 0.001000 eV
redata: Require H convergence for SCF = T
redata: Hamiltonian tolerance for SCF = 0.001000 eV
redata: Require (free) Energy convergence for SCF = F
redata: (free) Energy tolerance for SCF = 0.000100 eV
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = F
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Electronic Temperature = 299.9869 K
redata: Fix the spin of the system = F
redata: Dynamics option = Annealing MD run
redata: Initial MD time step = 1
redata: Final MD time step = 20
redata: Length of MD time step = 0.2000 fs
redata: Initial Temperature of MD run = 600.0000 K
redata: Annealing Option = Temperature and Pressure
redata: Target Temperature = 0.0000 Kelvin
redata: Target Pressure = 0.0000 eV/Ang**3
redata: Annealing Relaxation Time = 100.0000 fs
redata: Approx. Bulk Modulus = 0.6241 eV/Ang**3
mix.SCF: Pulay mixing = Pulay
mix.SCF: Variant = stable
mix.SCF: History steps = 2
mix.SCF: Linear mixing weight = 0.250000
mix.SCF: Mixing weight = 0.250000
mix.SCF: SVD condition = 0.1000E-07
redata: Save all siesta data in one NC = F
redata: ***********************************************************************
%block SCF.Mixers
Pulay
%endblock SCF.Mixers
%block SCF.Mixer.Pulay
# Mixing method
method pulay
variant stable
# Mixing options
weight 0.2500
weight.linear 0.2500
history 2
%endblock SCF.Mixer.Pulay
Size of DM history Fstack: 1
Total number of electrons: 8.000000
Total ionic charge: 8.000000
* ProcessorY, Blocksize: 2 3
* Orbital distribution balance (max,min): 3 2
Kpoints in: 1 . Kpoints trimmed: 1
siesta: k-grid: Number of k-points = 1
siesta: k-grid: Cutoff (effective) = 3.200 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.000
siesta: k-grid: 0 1 0 0.000
siesta: k-grid: 0 0 1 0.000
diag: Algorithm = D&C
diag: Parallel over k = F
diag: Use parallel 2D distribution = T
diag: Parallel block-size = 3
diag: Parallel distribution = 2 x 4
diag: Used triangular part = Lower
diag: Absolute tolerance = 0.100E-15
diag: Orthogonalization factor = 0.100E-05
diag: Memory factor = 1.0000
ts: **************************************************************
ts: Save H and S matrices = F
ts: Save DM and EDM matrices = F
ts: Only save the overlap matrix S = F
ts: **************************************************************
************************ Begin: TS CHECKS AND WARNINGS ************************
************************ End: TS CHECKS AND WARNINGS **************************
====================================
Begin MD step = 1
====================================
outcoor: Atomic coordinates (Ang):
0.01023107 -0.00148430 0.01125432 1 1 O
0.64030643 0.72263107 0.01038958 2 2 H
-0.80806590 0.47639088 -0.22207642 2 3 H
outcell: Unit cell vectors (Ang):
8.000787 0.000000 0.000000
0.000000 7.998824 0.000000
0.000000 0.000000 6.400472
outcell: Cell vector modules (Ang) : 8.000787 7.998824 6.400472
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6103
refcount: 1>
new_DM -- step: 1
Initializing Density Matrix...
DM filled with atomic data:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 10 7: 25 1: 7
2 1: 15 1: 6 1: 8
3 1: 10 7: 25 8: 20
4 1: 15 1: 6 9: 20
5 11: 25 7: 25 1: 13
6 16: 25 1: 6 1: 12
7 16: 25 1: 6 13: 20
8 11: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5055
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -82.363797
siesta: Eions = 815.854478
siesta: Ena = 175.059510
siesta: Ekin = 375.573323
siesta: Enl = -68.422973
siesta: Eso = 0.000000
siesta: Edftu = 0.000000
siesta: DEna = -16.645407
siesta: DUscf = 2.033469
siesta: DUext = 0.000000
siesta: Exc = -116.755140
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -467.002232
siesta: Etot = -465.011696
siesta: FreeEng = -465.011696
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -467.002232 -465.011696 -465.011696 1.404063 -4.598147 7.160539
timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.52
scf: 2 -466.195486 -465.716811 -465.716811 0.055868 -3.425522 2.741972
scf: 3 -465.820353 -465.805033 -465.805033 0.026131 -2.654425 0.350635
scf: 4 -465.810569 -465.807984 -465.807984 0.010030 -2.575805 0.267068
scf: 5 -465.810093 -465.809462 -465.809462 0.021350 -2.352336 0.056596
scf: 6 -465.809661 -465.809577 -465.809577 0.000635 -2.335904 0.028034
scf: 7 -465.809635 -465.809608 -465.809608 0.000737 -2.336635 0.020404
scf: 8 -465.809634 -465.809622 -465.809622 0.000619 -2.339497 0.015320
scf: 9 -465.809630 -465.809627 -465.809627 0.000679 -2.345505 0.006492
scf: 10 -465.809626 -465.809627 -465.809627 0.000178 -2.348920 0.002942
scf: 11 -465.809627 -465.809627 -465.809627 0.000016 -2.350002 0.002134
scf: 12 -465.809627 -465.809627 -465.809627 0.000030 -2.350409 0.001126
scf: 13 -465.809627 -465.809627 -465.809627 0.000023 -2.350432 0.000662
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000231111
max |H_out - H_in| (eV) : 0.0006616483
SCF cycle converged after 13 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8096
siesta: E_KS - E_eggbox = -465.8096
siesta: Atomic forces (eV/Ang):
1 -0.697499 0.093838 -0.382804
2 0.815521 0.282976 0.102755
3 -0.157263 -0.397901 0.037928
----------------------------------------
Tot -0.039241 -0.021087 -0.242121
----------------------------------------
Max 0.815521
Res 0.419266 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.815521 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.63 -1.04 -0.76 -0.71 -0.16 -2.04
(Free)E + p*V (eV/cell) -465.4324
Target enthalpy (eV/cell) -465.8096
siesta: Stress tensor (static) (eV/Ang**3):
-0.001627 -0.001250 -0.000097
-0.001250 -0.000201 -0.000212
-0.000097 -0.000212 -0.000342
siesta: Pressure (static): 1.15873245 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001639 -0.001275 -0.000097
-0.001275 -0.000647 -0.000442
-0.000097 -0.000442 -0.000476
siesta: Pressure (total): 1.47549453 kBar
Anneal: Kinetic Energy= 9.1480902755396009E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000015253293477
siesta: Temp_ion = 480.516 K
====================================
Begin MD step = 2
====================================
outcoor: Atomic coordinates (Ang):
0.01028293 -0.00091298 0.01132783 1 1 O
0.63945447 0.72203886 0.01135123 2 2 H
-0.80841054 0.46816192 -0.22652341 2 3 H
outcell: Unit cell vectors (Ang):
8.000829 0.000000 0.000000
0.000000 7.998841 0.000000
0.000000 0.000000 6.400482
outcell: Cell vector modules (Ang) : 8.000829 7.998841 6.400482
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6139
refcount: 1>
new_DM -- step: 2
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 10 7: 25 1: 7
2 1: 15 1: 6 1: 8
3 1: 10 7: 25 8: 20
4 1: 15 1: 6 9: 20
5 11: 25 7: 25 1: 13
6 16: 25 1: 6 1: 12
7 16: 25 1: 6 13: 20
8 11: 25 7: 25 14: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5047
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.792944 -465.811591 -465.811591 0.006801 -2.334519 0.066250
scf: 2 -465.810891 -465.811439 -465.811439 0.002799 -2.293087 0.108035
scf: 3 -465.811777 -465.811687 -465.811687 0.001685 -2.318822 0.003513
scf: 4 -465.811689 -465.811688 -465.811688 0.000055 -2.318520 0.001978
scf: 5 -465.811690 -465.811689 -465.811689 0.000093 -2.318007 0.000711
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000933262
max |H_out - H_in| (eV) : 0.0007106299
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8117
siesta: Atomic forces (eV/Ang):
1 -0.630976 -0.056789 -0.349734
2 0.834504 0.346475 0.099467
3 -0.242454 -0.318468 0.007779
----------------------------------------
Tot -0.038927 -0.028782 -0.242489
----------------------------------------
Max 0.834504
Res 0.409644 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.834504 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.94 -1.40 -0.79 -0.64 -0.25 -1.94
(Free)E + p*V (eV/cell) -465.3750
Target enthalpy (eV/cell) -465.8117
siesta: Stress tensor (static) (eV/Ang**3):
-0.001825 -0.001186 -0.000150
-0.001186 -0.000413 -0.000169
-0.000152 -0.000169 -0.000358
siesta: Pressure (static): 1.38632289 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001832 -0.001210 -0.000153
-0.001210 -0.000874 -0.000402
-0.000155 -0.000402 -0.000491
siesta: Pressure (total): 1.70790557 kBar
Anneal: Kinetic Energy= 9.2637009031422898E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000015742797601
siesta: Temp_ion = 486.588 K
====================================
Begin MD step = 3
====================================
outcoor: Atomic coordinates (Ang):
0.01031959 -0.00034415 0.01139283 1 1 O
0.63892088 0.72157967 0.01234865 2 2 H
-0.80884690 0.45982902 -0.23095857 2 3 H
outcell: Unit cell vectors (Ang):
8.000876 0.000000 0.000000
0.000000 7.998864 0.000000
0.000000 0.000000 6.400492
outcell: Cell vector modules (Ang) : 8.000876 7.998864 6.400492
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6182
refcount: 1>
new_DM -- step: 3
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 1: 11 7: 25 1: 7
2 1: 15 1: 6 1: 8
3 1: 11 7: 25 8: 20
4 1: 15 1: 6 9: 20
5 12: 25 7: 25 1: 14
6 16: 25 1: 6 1: 12
7 16: 25 1: 6 13: 20
8 12: 25 7: 25 15: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5045
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.797128 -465.813436 -465.813436 0.006476 -2.301422 0.063479
scf: 2 -465.812800 -465.813296 -465.813296 0.002670 -2.261625 0.102799
scf: 3 -465.813604 -465.813522 -465.813522 0.001602 -2.286258 0.003621
scf: 4 -465.813524 -465.813523 -465.813523 0.000051 -2.285981 0.002033
scf: 5 -465.813524 -465.813524 -465.813524 0.000086 -2.285511 0.000697
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000863948
max |H_out - H_in| (eV) : 0.0006973481
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8135
siesta: Atomic forces (eV/Ang):
1 -0.553766 -0.195029 -0.315015
2 0.840306 0.398460 0.094896
3 -0.324929 -0.239967 -0.022568
----------------------------------------
Tot -0.038389 -0.036536 -0.242687
----------------------------------------
Max 0.840306
Res 0.405722 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.840306 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.21 -1.72 -0.81 -0.58 -0.34 -1.81
(Free)E + p*V (eV/cell) -465.3246
Target enthalpy (eV/cell) -465.8135
siesta: Stress tensor (static) (eV/Ang**3):
-0.001998 -0.001105 -0.000204
-0.001106 -0.000599 -0.000126
-0.000206 -0.000126 -0.000374
siesta: Pressure (static): 1.58656844 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002002 -0.001130 -0.000211
-0.001131 -0.001072 -0.000362
-0.000213 -0.000362 -0.000506
siesta: Pressure (total): 1.91221218 kBar
Anneal: Kinetic Energy= 9.3622974966930533E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000016255153119
siesta: Temp_ion = 491.767 K
====================================
Begin MD step = 4
====================================
outcoor: Atomic coordinates (Ang):
0.01034295 0.00021887 0.01145017 1 1 O
0.63870718 0.72127286 0.01338004 2 2 H
-0.80940599 0.45142209 -0.23539343 2 3 H
outcell: Unit cell vectors (Ang):
8.000927 0.000000 0.000000
0.000000 7.998892 0.000000
0.000000 0.000000 6.400503
outcell: Cell vector modules (Ang) : 8.000927 7.998892 6.400503
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6229
refcount: 1>
new_DM -- step: 4
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.935 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 8: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 7 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 8: 25 6: 25 7: 20
8 1: 7 6: 25 7: 20
New grid distribution: 3
1 1: 11 7: 25 1: 7
2 1: 15 1: 6 1: 8
3 1: 11 7: 25 8: 20
4 1: 15 1: 6 9: 20
5 12: 25 7: 25 1: 14
6 16: 25 1: 6 1: 12
7 16: 25 1: 6 13: 20
8 12: 25 7: 25 15: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
PhiOnMesh: Number of (b)points on node 0 = 2160
PhiOnMesh: nlist on node 0 = 4781
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.801471 -465.815117 -465.815117 0.006156 -2.268074 0.060150
scf: 2 -465.814567 -465.815003 -465.815003 0.002529 -2.230205 0.096543
scf: 3 -465.815275 -465.815203 -465.815203 0.001510 -2.253541 0.003645
scf: 4 -465.815205 -465.815204 -465.815204 0.000048 -2.253286 0.002041
scf: 5 -465.815205 -465.815205 -465.815205 0.000080 -2.252856 0.000669
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000804003
max |H_out - H_in| (eV) : 0.0006692745
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8152
siesta: Atomic forces (eV/Ang):
1 -0.467315 -0.318649 -0.279184
2 0.832252 0.437656 0.089460
3 -0.402597 -0.163931 -0.052919
----------------------------------------
Tot -0.037660 -0.044925 -0.242643
----------------------------------------
Max 0.832252
Res 0.405766 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.832252 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.43 -1.99 -0.84 -0.51 -0.43 -1.66
(Free)E + p*V (eV/cell) -465.2819
Target enthalpy (eV/cell) -465.8152
siesta: Stress tensor (static) (eV/Ang**3):
-0.002141 -0.001009 -0.000257
-0.001010 -0.000758 -0.000083
-0.000258 -0.000083 -0.000390
siesta: Pressure (static): 1.75703944 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002144 -0.001038 -0.000268
-0.001039 -0.001239 -0.000321
-0.000270 -0.000321 -0.000523
siesta: Pressure (total): 2.08614565 kBar
Anneal: Kinetic Energy= 9.4483365518115026E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000016810869592
siesta: Temp_ion = 496.287 K
====================================
Begin MD step = 5
====================================
outcoor: Atomic coordinates (Ang):
0.01035508 0.00077315 0.01150071 1 1 O
0.63880963 0.72113291 0.01444328 2 2 H
-0.81011693 0.44297003 -0.23983951 2 3 H
outcell: Unit cell vectors (Ang):
8.000982 0.000000 0.000000
0.000000 7.998924 0.000000
0.000000 0.000000 6.400513
outcell: Cell vector modules (Ang) : 8.000982 7.998924 6.400513
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6280
refcount: 1>
new_DM -- step: 5
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 8: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 7 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 8: 25 6: 25 7: 20
8 1: 7 6: 25 7: 20
New grid distribution: 3
1 15: 25 7: 25 1: 14
2 1: 15 1: 6 1: 8
3 1: 15 1: 6 9: 20
4 15: 25 7: 25 15: 20
5 1: 14 7: 25 1: 7
6 16: 25 1: 6 1: 12
7 1: 14 7: 25 8: 20
8 16: 25 1: 6 13: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
PhiOnMesh: Number of (b)points on node 0 = 2160
PhiOnMesh: nlist on node 0 = 4784
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.805976 -465.816695 -465.816695 0.005782 -2.234604 0.056246
scf: 2 -465.816229 -465.816602 -465.816602 0.002367 -2.199039 0.089427
scf: 3 -465.816837 -465.816774 -465.816774 0.001406 -2.220845 0.003618
scf: 4 -465.816776 -465.816775 -465.816775 0.000044 -2.220619 0.002018
scf: 5 -465.816777 -465.816776 -465.816776 0.000074 -2.220235 0.000633
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000735773
max |H_out - H_in| (eV) : 0.0006334530
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8168
siesta: Atomic forces (eV/Ang):
1 -0.374587 -0.425510 -0.243168
2 0.809987 0.463478 0.083087
3 -0.473131 -0.091454 -0.082527
----------------------------------------
Tot -0.037731 -0.053485 -0.242608
----------------------------------------
Max 0.809987
Res 0.407884 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.809987 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.61 -2.20 -0.87 -0.45 -0.52 -1.50
(Free)E + p*V (eV/cell) -465.2479
Target enthalpy (eV/cell) -465.8168
siesta: Stress tensor (static) (eV/Ang**3):
-0.002250 -0.000902 -0.000306
-0.000902 -0.000887 -0.000041
-0.000308 -0.000041 -0.000408
siesta: Pressure (static): 1.89276734 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002252 -0.000937 -0.000324
-0.000937 -0.001373 -0.000281
-0.000326 -0.000281 -0.000541
siesta: Pressure (total): 2.22489414 kBar
Anneal: Kinetic Energy= 9.5263378612578335E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000017411212361
siesta: Temp_ion = 500.384 K
====================================
Begin MD step = 6
====================================
outcoor: Atomic coordinates (Ang):
0.01035822 0.00131614 0.01154533 1 1 O
0.63921908 0.72116919 0.01553589 2 2 H
-0.81100607 0.43450034 -0.24430800 2 3 H
outcell: Unit cell vectors (Ang):
8.001040 0.000000 0.000000
0.000000 7.998959 0.000000
0.000000 0.000000 6.400524
outcell: Cell vector modules (Ang) : 8.001040 7.998959 6.400524
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6335
refcount: 1>
new_DM -- step: 6
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.932 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 8: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 7 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 8: 25 6: 25 7: 20
8 1: 7 6: 25 7: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 1: 15 1: 6 1: 8
3 1: 15 1: 6 9: 20
4 16: 25 7: 25 15: 20
5 1: 15 7: 25 1: 7
6 16: 25 1: 6 1: 12
7 1: 15 7: 25 8: 20
8 16: 25 1: 6 13: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
PhiOnMesh: Number of (b)points on node 0 = 2160
PhiOnMesh: nlist on node 0 = 4784
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.810630 -465.818221 -465.818221 0.005361 -2.201227 0.051859
scf: 2 -465.817839 -465.818150 -465.818150 0.002187 -2.168285 0.081591
scf: 3 -465.818346 -465.818293 -465.818293 0.001291 -2.188365 0.003533
scf: 4 -465.818296 -465.818295 -465.818295 0.000041 -2.188173 0.001996
scf: 5 -465.818296 -465.818296 -465.818296 0.000067 -2.187843 0.000590
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000671950
max |H_out - H_in| (eV) : 0.0005899628
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8183
siesta: Atomic forces (eV/Ang):
1 -0.276818 -0.514655 -0.207806
2 0.773421 0.475726 0.075680
3 -0.534175 -0.023421 -0.110664
----------------------------------------
Tot -0.037572 -0.062350 -0.242790
----------------------------------------
Max 0.773421
Res 0.410019 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.773421 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.72 -2.36 -0.90 -0.39 -0.61 -1.32
(Free)E + p*V (eV/cell) -465.2237
Target enthalpy (eV/cell) -465.8183
siesta: Stress tensor (static) (eV/Ang**3):
-0.002319 -0.000782 -0.000352
-0.000783 -0.000984 -0.000000
-0.000354 -0.000000 -0.000425
siesta: Pressure (static): 1.99082891 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002323 -0.000825 -0.000377
-0.000826 -0.001472 -0.000243
-0.000378 -0.000243 -0.000559
siesta: Pressure (total): 2.32569336 kBar
Anneal: Kinetic Energy= 9.6000495290251790E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000018009122646
siesta: Temp_ion = 504.256 K
====================================
Begin MD step = 7
====================================
outcoor: Atomic coordinates (Ang):
0.01035475 0.00184574 0.01158489 1 1 O
0.63992099 0.72138594 0.01665499 2 2 H
-0.81209609 0.42603879 -0.24880951 2 3 H
outcell: Unit cell vectors (Ang):
8.001099 0.000000 0.000000
0.000000 7.998997 0.000000
0.000000 0.000000 6.400536
outcell: Cell vector modules (Ang) : 8.001099 7.998997 6.400536
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6392
refcount: 1>
new_DM -- step: 7
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.930 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 8: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 7 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 8: 25 6: 25 7: 20
8 1: 7 6: 25 7: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 1: 15 1: 6 1: 8
3 1: 15 1: 6 9: 20
4 16: 25 7: 25 15: 20
5 1: 15 7: 25 1: 7
6 16: 25 1: 6 1: 12
7 1: 15 7: 25 8: 20
8 16: 25 1: 6 13: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
PhiOnMesh: Number of (b)points on node 0 = 2160
PhiOnMesh: nlist on node 0 = 4782
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.815401 -465.819735 -465.819735 0.005223 -2.168160 0.047087
scf: 2 -465.819433 -465.819683 -465.819683 0.001994 -2.138103 0.073197
scf: 3 -465.819843 -465.819800 -465.819800 0.001168 -2.156296 0.003385
scf: 4 -465.819802 -465.819801 -465.819801 0.000040 -2.156144 0.002015
scf: 5 -465.819802 -465.819802 -465.819802 0.000066 -2.155875 0.000583
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000659088
max |H_out - H_in| (eV) : 0.0005832029
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8198
siesta: Atomic forces (eV/Ang):
1 -0.176792 -0.584559 -0.173621
2 0.723169 0.474746 0.067242
3 -0.583770 0.039296 -0.136478
----------------------------------------
Tot -0.037393 -0.070517 -0.242856
----------------------------------------
Max 0.723169
Res 0.410548 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.723169 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.77 -2.46 -0.92 -0.33 -0.68 -1.13
(Free)E + p*V (eV/cell) -465.2099
Target enthalpy (eV/cell) -465.8198
siesta: Stress tensor (static) (eV/Ang**3):
-0.002345 -0.000654 -0.000391
-0.000654 -0.001049 0.000039
-0.000393 0.000039 -0.000440
siesta: Pressure (static): 2.04807192 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002353 -0.000707 -0.000423
-0.000708 -0.001536 -0.000207
-0.000425 -0.000207 -0.000577
siesta: Pressure (total): 2.38552290 kBar
Anneal: Kinetic Energy= 9.6719600354542978E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000018597337175
siesta: Temp_ion = 508.033 K
====================================
Begin MD step = 8
====================================
outcoor: Atomic coordinates (Ang):
0.01034705 0.00236030 0.01162022 1 1 O
0.64089567 0.72178232 0.01779734 2 2 H
-0.81340528 0.41760906 -0.25335378 2 3 H
outcell: Unit cell vectors (Ang):
8.001160 0.000000 0.000000
0.000000 7.999036 0.000000
0.000000 0.000000 6.400548
outcell: Cell vector modules (Ang) : 8.001160 7.999036 6.400548
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6451
refcount: 1>
new_DM -- step: 8
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.928 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 8: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 7 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 8: 25 6: 25 7: 20
8 1: 7 6: 25 7: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 1: 15 1: 6 1: 8
3 1: 15 1: 6 9: 20
4 16: 25 7: 25 15: 20
5 1: 15 7: 25 1: 7
6 16: 25 1: 6 1: 12
7 1: 15 7: 25 8: 20
8 16: 25 1: 6 13: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
PhiOnMesh: Number of (b)points on node 0 = 2160
PhiOnMesh: nlist on node 0 = 4789
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.820210 -465.821230 -465.821230 0.005307 -2.135620 0.042042
scf: 2 -465.821003 -465.821196 -465.821196 0.001792 -2.108639 0.064436
scf: 3 -465.821322 -465.821288 -465.821288 0.001039 -2.124830 0.003178
scf: 4 -465.821290 -465.821289 -465.821289 0.000039 -2.124723 0.002009
scf: 5 -465.821290 -465.821290 -465.821290 0.000064 -2.124522 0.000629
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000640648
max |H_out - H_in| (eV) : 0.0006285189
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8213
siesta: Atomic forces (eV/Ang):
1 -0.077258 -0.635354 -0.141593
2 0.659838 0.461134 0.057723
3 -0.620247 0.096071 -0.159311
----------------------------------------
Tot -0.037667 -0.078149 -0.243182
----------------------------------------
Max 0.659838
Res 0.408299 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.659838 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.75 -2.51 -0.95 -0.28 -0.74 -0.94
(Free)E + p*V (eV/cell) -465.2067
Target enthalpy (eV/cell) -465.8213
siesta: Stress tensor (static) (eV/Ang**3):
-0.002326 -0.000519 -0.000422
-0.000519 -0.001084 0.000075
-0.000424 0.000075 -0.000455
siesta: Pressure (static): 2.06384618 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002340 -0.000585 -0.000463
-0.000585 -0.001568 -0.000173
-0.000465 -0.000173 -0.000594
siesta: Pressure (total): 2.40382013 kBar
Anneal: Kinetic Energy= 9.7429751886655355E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000019149875921
siesta: Temp_ion = 511.763 K
====================================
Begin MD step = 9
====================================
outcoor: Atomic coordinates (Ang):
0.01033751 0.00285864 0.01165209 1 1 O
0.64211846 0.72235276 0.01895929 2 2 H
-0.81494693 0.40923257 -0.25794936 2 3 H
outcell: Unit cell vectors (Ang):
8.001220 0.000000 0.000000
0.000000 7.999076 0.000000
0.000000 0.000000 6.400560
outcell: Cell vector modules (Ang) : 8.001220 7.999076 6.400560
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6510
refcount: 1>
new_DM -- step: 9
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.927 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 8: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 7 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 8: 25 6: 25 7: 20
8 1: 7 6: 25 7: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 1: 15 1: 6 1: 8
3 1: 15 1: 6 9: 20
4 16: 25 7: 25 15: 20
5 1: 15 7: 25 1: 7
6 16: 25 1: 6 1: 12
7 1: 15 7: 25 8: 20
8 16: 25 1: 6 13: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
PhiOnMesh: Number of (b)points on node 0 = 2160
PhiOnMesh: nlist on node 0 = 4776
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.824989 -465.822712 -465.822712 0.005389 -2.103835 0.036819
scf: 2 -465.822550 -465.822693 -465.822693 0.001583 -2.080061 0.055454
scf: 3 -465.822790 -465.822763 -465.822763 0.000907 -2.094169 0.003132
scf: 4 -465.822765 -465.822764 -465.822764 0.000038 -2.094113 0.001972
scf: 5 -465.822766 -465.822765 -465.822765 0.000062 -2.093985 0.000666
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000615136
max |H_out - H_in| (eV) : 0.0006656556
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8228
siesta: Atomic forces (eV/Ang):
1 0.019312 -0.667339 -0.112278
2 0.584823 0.435952 0.047149
3 -0.641579 0.146222 -0.178243
----------------------------------------
Tot -0.037445 -0.085166 -0.243372
----------------------------------------
Max 0.667339
Res 0.402408 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.667339 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.65 -2.51 -0.98 -0.23 -0.79 -0.74
(Free)E + p*V (eV/cell) -465.2145
Target enthalpy (eV/cell) -465.8228
siesta: Stress tensor (static) (eV/Ang**3):
-0.002259 -0.000379 -0.000444
-0.000380 -0.001087 0.000108
-0.000446 0.000108 -0.000467
siesta: Pressure (static): 2.03649392 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002279 -0.000458 -0.000494
-0.000459 -0.001566 -0.000142
-0.000495 -0.000142 -0.000609
siesta: Pressure (total): 2.37895921 kBar
Anneal: Kinetic Energy= 9.8122086837713271E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000019662018877
siesta: Temp_ion = 515.400 K
====================================
Begin MD step = 10
====================================
outcoor: Atomic coordinates (Ang):
0.01032846 0.00334002 0.01168122 1 1 O
0.64356035 0.72308728 0.02013679 2 2 H
-0.81672852 0.40092818 -0.26260333 2 3 H
outcell: Unit cell vectors (Ang):
8.001279 0.000000 0.000000
0.000000 7.999116 0.000000
0.000000 0.000000 6.400573
outcell: Cell vector modules (Ang) : 8.001279 7.999116 6.400573
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6569
refcount: 1>
new_DM -- step: 10
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.925 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 8: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 7 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 8: 25 6: 25 7: 20
8 1: 7 6: 25 7: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 1: 14 1: 6 1: 8
3 1: 14 1: 6 9: 20
4 16: 25 7: 25 15: 20
5 1: 15 7: 25 1: 7
6 15: 25 1: 6 1: 12
7 1: 15 7: 25 8: 20
8 15: 25 1: 6 13: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
PhiOnMesh: Number of (b)points on node 0 = 2160
PhiOnMesh: nlist on node 0 = 4782
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.829620 -465.824135 -465.824135 0.005467 -2.073027 0.031540
scf: 2 -465.824029 -465.824130 -465.824130 0.001373 -2.052514 0.046453
scf: 3 -465.824201 -465.824181 -465.824181 0.000773 -2.064507 0.003024
scf: 4 -465.824183 -465.824182 -465.824182 0.000038 -2.064509 0.001899
scf: 5 -465.824183 -465.824183 -465.824183 0.000058 -2.064458 0.000690
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000581044
max |H_out - H_in| (eV) : 0.0006902925
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8242
siesta: Atomic forces (eV/Ang):
1 0.109803 -0.681811 -0.086427
2 0.499256 0.400446 0.035448
3 -0.646738 0.189411 -0.192662
----------------------------------------
Tot -0.037680 -0.091954 -0.243641
----------------------------------------
Max 0.681811
Res 0.392503 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.681811 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.48 -2.46 -1.00 -0.18 -0.83 -0.53
(Free)E + p*V (eV/cell) -465.2329
Target enthalpy (eV/cell) -465.8242
siesta: Stress tensor (static) (eV/Ang**3):
-0.002143 -0.000238 -0.000455
-0.000238 -0.001065 0.000139
-0.000457 0.000139 -0.000477
siesta: Pressure (static): 1.96771280 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002171 -0.000331 -0.000514
-0.000332 -0.001537 -0.000114
-0.000516 -0.000114 -0.000622
siesta: Pressure (total): 2.31260671 kBar
Anneal: Kinetic Energy= 9.8769488234395440E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000020092850732
siesta: Temp_ion = 518.800 K
====================================
Begin MD step = 11
====================================
outcoor: Atomic coordinates (Ang):
0.01032205 0.00380413 0.01170822 1 1 O
0.64518839 0.72397203 0.02132538 2 2 H
-0.81875141 0.39271207 -0.26732103 2 3 H
outcell: Unit cell vectors (Ang):
8.001334 0.000000 0.000000
0.000000 7.999156 0.000000
0.000000 0.000000 6.400586
outcell: Cell vector modules (Ang) : 8.001334 7.999156 6.400586
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6626
refcount: 1>
new_DM -- step: 11
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.924 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 8: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 7 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 8: 25 6: 25 7: 20
8 1: 7 6: 25 7: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 1: 14 1: 6 1: 8
3 1: 14 1: 6 9: 20
4 16: 25 7: 25 15: 20
5 1: 15 7: 25 1: 7
6 15: 25 1: 6 1: 12
7 1: 15 7: 25 8: 20
8 15: 25 1: 6 13: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
PhiOnMesh: Number of (b)points on node 0 = 2160
PhiOnMesh: nlist on node 0 = 4778
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.833975 -465.825443 -465.825443 0.005541 -2.043417 0.026308
scf: 2 -465.825381 -465.825448 -465.825448 0.001165 -2.026153 0.037596
scf: 3 -465.825499 -465.825484 -465.825484 0.000641 -2.036041 0.002837
scf: 4 -465.825486 -465.825485 -465.825485 0.000037 -2.036105 0.001784
scf: 5 -465.825486 -465.825485 -465.825485 0.000054 -2.036136 0.000696
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000537062
max |H_out - H_in| (eV) : 0.0006960461
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8255
siesta: Atomic forces (eV/Ang):
1 0.191762 -0.679721 -0.064777
2 0.405045 0.356254 0.022702
3 -0.635119 0.225316 -0.202009
----------------------------------------
Tot -0.038312 -0.098151 -0.244084
----------------------------------------
Max 0.679721
Res 0.378511 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.679721 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.23 -2.37 -1.01 -0.14 -0.84 -0.33
(Free)E + p*V (eV/cell) -465.2612
Target enthalpy (eV/cell) -465.8255
siesta: Stress tensor (static) (eV/Ang**3):
-0.001980 -0.000098 -0.000454
-0.000099 -0.001018 0.000165
-0.000456 0.000165 -0.000484
siesta: Pressure (static): 1.85968752 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002018 -0.000206 -0.000523
-0.000207 -0.001481 -0.000090
-0.000524 -0.000090 -0.000633
siesta: Pressure (total): 2.20685215 kBar
Anneal: Kinetic Energy= 9.9328936223373604E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000020451781642
siesta: Temp_ion = 521.739 K
====================================
Begin MD step = 12
====================================
outcoor: Atomic coordinates (Ang):
0.01032023 0.00425105 0.01173361 1 1 O
0.64696639 0.72498992 0.02252019 2 2 H
-0.82101060 0.38459765 -0.27210589 2 3 H
outcell: Unit cell vectors (Ang):
8.001386 0.000000 0.000000
0.000000 7.999193 0.000000
0.000000 0.000000 6.400599
outcell: Cell vector modules (Ang) : 8.001386 7.999193 6.400599
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6680
refcount: 1>
new_DM -- step: 12
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.922 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 8: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 7 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 8: 25 6: 25 7: 20
8 1: 7 6: 25 7: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 1: 14 1: 6 1: 8
3 1: 14 1: 6 9: 20
4 16: 25 7: 25 15: 20
5 1: 15 7: 25 1: 7
6 15: 25 1: 6 1: 12
7 1: 15 7: 25 8: 20
8 15: 25 1: 6 13: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
PhiOnMesh: Number of (b)points on node 0 = 2160
PhiOnMesh: nlist on node 0 = 4774
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.837913 -465.826558 -465.826558 0.005607 -2.015226 0.021225
scf: 2 -465.826530 -465.826570 -465.826570 0.000964 -2.001128 0.029038
scf: 3 -465.826606 -465.826595 -465.826595 0.000513 -2.008969 0.002551
scf: 4 -465.826597 -465.826596 -465.826596 0.000034 -2.009097 0.001616
scf: 5 -465.826597 -465.826596 -465.826596 0.000052 -2.009208 0.000672
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000522378
max |H_out - H_in| (eV) : 0.0006715550
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8266
siesta: Atomic forces (eV/Ang):
1 0.263146 -0.663592 -0.047832
2 0.303942 0.305109 0.009028
3 -0.606135 0.254011 -0.205859
----------------------------------------
Tot -0.039048 -0.104472 -0.244664
----------------------------------------
Max 0.663592
Res 0.360823 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.663592 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.91 -2.25 -1.03 -0.11 -0.83 -0.14
(Free)E + p*V (eV/cell) -465.2990
Target enthalpy (eV/cell) -465.8266
siesta: Stress tensor (static) (eV/Ang**3):
-0.001771 0.000037 -0.000441
0.000037 -0.000953 0.000188
-0.000442 0.000188 -0.000487
siesta: Pressure (static): 1.71437972 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001818 -0.000084 -0.000519
-0.000085 -0.001405 -0.000069
-0.000520 -0.000069 -0.000640
siesta: Pressure (total): 2.06350602 kBar
Anneal: Kinetic Energy= 9.9744473583089927E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000020676820820
siesta: Temp_ion = 523.921 K
====================================
Begin MD step = 13
====================================
outcoor: Atomic coordinates (Ang):
0.01032471 0.00468121 0.01175781 1 1 O
0.64885563 0.72612124 0.02371604 2 2 H
-0.82349450 0.37659556 -0.27695921 2 3 H
outcell: Unit cell vectors (Ang):
8.001433 0.000000 0.000000
0.000000 7.999229 0.000000
0.000000 0.000000 6.400612
outcell: Cell vector modules (Ang) : 8.001433 7.999229 6.400612
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6731
refcount: 1>
new_DM -- step: 13
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.921 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 1: 14 1: 6 1: 8
3 1: 14 1: 6 9: 20
4 16: 25 7: 25 15: 20
5 1: 15 7: 25 1: 7
6 15: 25 1: 6 1: 12
7 1: 15 7: 25 8: 20
8 15: 25 1: 6 13: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5051
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.841275 -465.827383 -465.827383 0.005665 -1.988656 0.016393
scf: 2 -465.827372 -465.827394 -465.827394 0.000775 -1.977579 0.020944
scf: 3 -465.827419 -465.827411 -465.827411 0.000392 -1.983485 0.002178
scf: 4 -465.827412 -465.827412 -465.827412 0.000030 -1.983669 0.001461
scf: 5 -465.827412 -465.827412 -465.827412 0.000055 -1.983857 0.000594
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000550732
max |H_out - H_in| (eV) : 0.0005941389
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8274
siesta: Atomic forces (eV/Ang):
1 0.322474 -0.634314 -0.035994
2 0.198028 0.248840 -0.005542
3 -0.560048 0.275743 -0.203928
----------------------------------------
Tot -0.039546 -0.109732 -0.245464
----------------------------------------
Max 0.634314
Res 0.339948 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.634314 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.52 -2.10 -1.03 -0.08 -0.80 0.05
(Free)E + p*V (eV/cell) -465.3456
Target enthalpy (eV/cell) -465.8274
siesta: Stress tensor (static) (eV/Ang**3):
-0.001519 0.000168 -0.000414
0.000168 -0.000868 0.000206
-0.000415 0.000206 -0.000485
siesta: Pressure (static): 1.53359723 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001576 0.000034 -0.000501
0.000033 -0.001310 -0.000052
-0.000502 -0.000052 -0.000642
siesta: Pressure (total): 1.88417960 kBar
Anneal: Kinetic Energy= 9.9951127989971553E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000020757891730
siesta: Temp_ion = 525.007 K
====================================
Begin MD step = 14
====================================
outcoor: Atomic coordinates (Ang):
0.01033688 0.00509533 0.01178111 1 1 O
0.65081568 0.72734440 0.02490741 2 2 H
-0.82618507 0.36871381 -0.28188013 2 3 H
outcell: Unit cell vectors (Ang):
8.001474 0.000000 0.000000
0.000000 7.999263 0.000000
0.000000 0.000000 6.400625
outcell: Cell vector modules (Ang) : 8.001474 7.999263 6.400625
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6777
refcount: 1>
new_DM -- step: 14
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.920 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 17: 25 7: 25 1: 14
2 1: 14 1: 6 1: 8
3 1: 14 1: 6 9: 20
4 17: 25 7: 25 15: 20
5 1: 16 7: 25 1: 7
6 15: 25 1: 6 1: 12
7 1: 16 7: 25 8: 20
8 15: 25 1: 6 13: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5053
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.843926 -465.827831 -465.827831 0.005710 -1.963895 0.015293
scf: 2 -465.827840 -465.827850 -465.827850 0.000682 -1.955629 0.013465
scf: 3 -465.827868 -465.827862 -465.827862 0.000283 -1.959778 0.001969
scf: 4 -465.827863 -465.827862 -465.827862 0.000031 -1.959992 0.001419
scf: 5 -465.827863 -465.827863 -465.827863 0.000059 -1.960253 0.000412
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000594236
max |H_out - H_in| (eV) : 0.0004124487
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8279
siesta: Atomic forces (eV/Ang):
1 0.368236 -0.594357 -0.029367
2 0.089357 0.189337 -0.020963
3 -0.496924 0.290997 -0.196076
----------------------------------------
Tot -0.039331 -0.114022 -0.246405
----------------------------------------
Max 0.594357
Res 0.316939 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.594357 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.07 -1.92 -1.03 -0.06 -0.75 0.23
(Free)E + p*V (eV/cell) -465.4005
Target enthalpy (eV/cell) -465.8279
siesta: Stress tensor (static) (eV/Ang**3):
-0.001225 0.000293 -0.000372
0.000292 -0.000768 0.000221
-0.000373 0.000221 -0.000479
siesta: Pressure (static): 1.32005824 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001291 0.000147 -0.000467
0.000146 -0.001198 -0.000037
-0.000468 -0.000037 -0.000641
siesta: Pressure (total): 1.67136278 kBar
Anneal: Kinetic Energy= 9.9880053945233006E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000020692531353
siesta: Temp_ion = 524.634 K
====================================
Begin MD step = 15
====================================
outcoor: Atomic coordinates (Ang):
0.01035783 0.00549440 0.01180365 1 1 O
0.65280509 0.72863662 0.02608845 2 2 H
-0.82905787 0.36095793 -0.28686554 2 3 H
outcell: Unit cell vectors (Ang):
8.001507 0.000000 0.000000
0.000000 7.999293 0.000000
0.000000 0.000000 6.400638
outcell: Cell vector modules (Ang) : 8.001507 7.999293 6.400638
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6818
refcount: 1>
new_DM -- step: 15
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.919 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 1: 13 1: 6 1: 8
3 1: 13 1: 6 9: 20
4 16: 25 7: 25 15: 20
5 1: 15 7: 25 1: 7
6 14: 25 1: 6 1: 12
7 1: 15 7: 25 8: 20
8 14: 25 1: 6 13: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5049
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.845743 -465.827824 -465.827824 0.005739 -1.941111 0.015655
scf: 2 -465.827839 -465.827844 -465.827844 0.000597 -1.935386 0.011451
scf: 3 -465.827858 -465.827853 -465.827853 0.000216 -1.938018 0.002334
scf: 4 -465.827853 -465.827853 -465.827853 0.000032 -1.938215 0.001566
scf: 5 -465.827853 -465.827853 -465.827853 0.000067 -1.938540 0.000237
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000669605
max |H_out - H_in| (eV) : 0.0002374115
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8279
siesta: Atomic forces (eV/Ang):
1 0.398936 -0.547430 -0.027756
2 -0.020145 0.128341 -0.037007
3 -0.418858 0.300242 -0.182703
----------------------------------------
Tot -0.040067 -0.118847 -0.247465
----------------------------------------
Max 0.547430
Res 0.293790 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.547430 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.56 -1.73 -1.02 -0.04 -0.68 0.40
(Free)E + p*V (eV/cell) -465.4608
Target enthalpy (eV/cell) -465.8279
siesta: Stress tensor (static) (eV/Ang**3):
-0.000898 0.000406 -0.000319
0.000406 -0.000663 0.000232
-0.000319 0.000232 -0.000469
siesta: Pressure (static): 1.08435766 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000972 0.000251 -0.000421
0.000251 -0.001081 -0.000026
-0.000422 -0.000026 -0.000635
siesta: Pressure (total): 1.43540864 kBar
Anneal: Kinetic Energy= 9.9465918506096394E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000020494770823
siesta: Temp_ion = 522.458 K
====================================
Begin MD step = 16
====================================
outcoor: Atomic coordinates (Ang):
0.01038827 0.00587959 0.01182548 1 1 O
0.65478224 0.72997463 0.02725310 2 2 H
-0.83208284 0.35333116 -0.29191023 2 3 H
outcell: Unit cell vectors (Ang):
8.001532 0.000000 0.000000
0.000000 7.999321 0.000000
0.000000 0.000000 6.400652
outcell: Cell vector modules (Ang) : 8.001532 7.999321 6.400652
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6854
refcount: 1>
new_DM -- step: 16
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 12: 25 1: 6 1: 12
3 12: 25 1: 6 13: 20
4 16: 25 7: 25 15: 20
5 1: 15 7: 25 1: 7
6 1: 11 1: 6 9: 20
7 1: 15 7: 25 8: 20
8 1: 11 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5047
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.846596 -465.827262 -465.827262 0.005752 -1.920444 0.015812
scf: 2 -465.827279 -465.827281 -465.827281 0.000523 -1.916882 0.009855
scf: 3 -465.827293 -465.827289 -465.827289 0.000202 -1.918306 0.002430
scf: 4 -465.827289 -465.827289 -465.827289 0.000032 -1.918435 0.001618
scf: 5 -465.827289 -465.827289 -465.827289 0.000071 -1.918757 0.000228
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000707812
max |H_out - H_in| (eV) : 0.0002283476
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8273
siesta: Atomic forces (eV/Ang):
1 0.415805 -0.495442 -0.031103
2 -0.128687 0.067403 -0.053521
3 -0.326472 0.304517 -0.163785
----------------------------------------
Tot -0.039353 -0.123521 -0.248409
----------------------------------------
Max 0.495442
Res 0.272729 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.495442 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.00 -1.53 -1.00 -0.03 -0.58 0.56
(Free)E + p*V (eV/cell) -465.5261
Target enthalpy (eV/cell) -465.8273
siesta: Stress tensor (static) (eV/Ang**3):
-0.000544 0.000512 -0.000252
0.000512 -0.000553 0.000240
-0.000252 0.000240 -0.000454
siesta: Pressure (static): 0.82830591 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000624 0.000350 -0.000361
0.000349 -0.000957 -0.000017
-0.000361 -0.000017 -0.000624
siesta: Pressure (total): 1.17789804 kBar
Anneal: Kinetic Energy= 9.8651578415265805E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000020128443454
siesta: Temp_ion = 518.181 K
====================================
Begin MD step = 17
====================================
outcoor: Atomic coordinates (Ang):
0.01042859 0.00625214 0.01184653 1 1 O
0.65670594 0.73133524 0.02839515 2 2 H
-0.83522458 0.34583487 -0.29700691 2 3 H
outcell: Unit cell vectors (Ang):
8.001549 0.000000 0.000000
0.000000 7.999345 0.000000
0.000000 0.000000 6.400664
outcell: Cell vector modules (Ang) : 8.001549 7.999345 6.400664
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6883
refcount: 1>
new_DM -- step: 17
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 6
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 7: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 12: 25 1: 6 1: 12
3 12: 25 1: 6 13: 20
4 16: 25 7: 25 15: 20
5 1: 15 7: 25 1: 7
6 1: 11 1: 6 9: 20
7 1: 15 7: 25 8: 20
8 1: 11 1: 6 1: 8
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5042
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.846395 -465.826081 -465.826081 0.005750 -1.902027 0.015799
scf: 2 -465.826097 -465.826099 -465.826099 0.000500 -1.900111 0.009965
scf: 3 -465.826111 -465.826106 -465.826106 0.000196 -1.900666 0.002331
scf: 4 -465.826107 -465.826107 -465.826107 0.000032 -1.900716 0.001608
scf: 5 -465.826107 -465.826107 -465.826107 0.000064 -1.900953 0.000303
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000635931
max |H_out - H_in| (eV) : 0.0003027014
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8261
siesta: Atomic forces (eV/Ang):
1 0.418770 -0.440711 -0.039006
2 -0.234497 0.008099 -0.070269
3 -0.222232 0.304829 -0.139874
----------------------------------------
Tot -0.037958 -0.127783 -0.249149
----------------------------------------
Max 0.440711
Res 0.256684 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.440711 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.41 -1.33 -0.97 -0.01 -0.46 0.71
(Free)E + p*V (eV/cell) -465.5948
Target enthalpy (eV/cell) -465.8261
siesta: Stress tensor (static) (eV/Ang**3):
-0.000168 0.000608 -0.000174
0.000608 -0.000441 0.000246
-0.000174 0.000246 -0.000435
siesta: Pressure (static): 0.55776044 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000253 0.000441 -0.000288
0.000441 -0.000833 -0.000009
-0.000289 -0.000009 -0.000608
siesta: Pressure (total): 0.90448767 kBar
Anneal: Kinetic Energy= 9.7392393999211138E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000019611468669
siesta: Temp_ion = 511.567 K
====================================
Begin MD step = 18
====================================
outcoor: Atomic coordinates (Ang):
0.01047883 0.00661341 0.01186660 1 1 O
0.65853614 0.73269591 0.02950828 2 2 H
-0.83844326 0.33846894 -0.30214640 2 3 H
outcell: Unit cell vectors (Ang):
8.001555 0.000000 0.000000
0.000000 7.999366 0.000000
0.000000 0.000000 6.400677
outcell: Cell vector modules (Ang) : 8.001555 7.999366 6.400677
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6905
refcount: 1>
new_DM -- step: 18
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 7
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 8: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 11: 25 1: 6 1: 13
3 1: 10 1: 6 9: 20
4 11: 25 1: 6 14: 20
5 1: 15 7: 25 1: 7
6 1: 10 1: 6 1: 8
7 1: 15 7: 25 8: 20
8 16: 25 7: 25 15: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5020
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.845101 -465.824255 -465.824255 0.005743 -1.885826 0.015737
scf: 2 -465.824274 -465.824278 -465.824278 0.000483 -1.885241 0.010016
scf: 3 -465.824290 -465.824285 -465.824285 0.000194 -1.885103 0.002150
scf: 4 -465.824286 -465.824285 -465.824285 0.000032 -1.885084 0.001560
scf: 5 -465.824286 -465.824286 -465.824286 0.000055 -1.885232 0.000443
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000545392
max |H_out - H_in| (eV) : 0.0004425067
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8243
siesta: Atomic forces (eV/Ang):
1 0.408367 -0.385684 -0.051139
2 -0.335608 -0.047934 -0.087080
3 -0.108294 0.302334 -0.111065
----------------------------------------
Tot -0.035535 -0.131284 -0.249285
----------------------------------------
Max 0.408367
Res 0.248577 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.408367 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.21 -1.14 -0.94 -0.01 -0.33 0.84
(Free)E + p*V (eV/cell) -465.6653
Target enthalpy (eV/cell) -465.8243
siesta: Stress tensor (static) (eV/Ang**3):
0.000221 0.000693 -0.000087
0.000693 -0.000332 0.000250
-0.000088 0.000250 -0.000413
siesta: Pressure (static): 0.27963676 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000134 0.000525 -0.000204
0.000524 -0.000711 -0.000004
-0.000205 -0.000004 -0.000588
siesta: Pressure (total): 0.62193624 kBar
Anneal: Kinetic Energy= 9.5662239002607917E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000018948992226
siesta: Temp_ion = 502.479 K
====================================
Begin MD step = 19
====================================
outcoor: Atomic coordinates (Ang):
0.01053873 0.00696473 0.01188540 1 1 O
0.66023467 0.73403542 0.03058618 2 2 H
-0.84169550 0.33123216 -0.30731771 2 3 H
outcell: Unit cell vectors (Ang):
8.001552 0.000000 0.000000
0.000000 7.999384 0.000000
0.000000 0.000000 6.400689
outcell: Cell vector modules (Ang) : 8.001552 7.999384 6.400689
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6920
refcount: 1>
new_DM -- step: 19
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 7
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 8: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 11: 25 1: 6 1: 13
3 1: 10 1: 6 9: 20
4 11: 25 1: 6 14: 20
5 1: 15 7: 25 1: 7
6 1: 10 1: 6 1: 8
7 1: 15 7: 25 8: 20
8 16: 25 7: 25 15: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5024
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.842704 -465.821777 -465.821777 0.005725 -1.871773 0.015550
scf: 2 -465.821786 -465.821791 -465.821791 0.000499 -1.872311 0.009967
scf: 3 -465.821804 -465.821800 -465.821800 0.000192 -1.871584 0.001951
scf: 4 -465.821800 -465.821800 -465.821800 0.000033 -1.871513 0.001489
scf: 5 -465.821800 -465.821800 -465.821800 0.000050 -1.871603 0.000602
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000497337
max |H_out - H_in| (eV) : 0.0006023640
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8218
siesta: Atomic forces (eV/Ang):
1 0.385245 -0.333175 -0.066620
2 -0.430884 -0.099526 -0.103978
3 0.012431 0.298075 -0.077846
----------------------------------------
Tot -0.033208 -0.134626 -0.248444
----------------------------------------
Max 0.430884
Res 0.250621 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.430884 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.85 -0.95 -0.90 0.00 -0.18 0.96
(Free)E + p*V (eV/cell) -465.7358
Target enthalpy (eV/cell) -465.8218
siesta: Stress tensor (static) (eV/Ang**3):
0.000617 0.000766 0.000009
0.000766 -0.000230 0.000252
0.000008 0.000252 -0.000386
siesta: Pressure (static): -0.00005717 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000530 0.000598 -0.000110
0.000598 -0.000595 0.000001
-0.000111 0.000001 -0.000564
siesta: Pressure (total): 0.33615990 kBar
Anneal: Kinetic Energy= 9.3455997084529001E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000018140341902
siesta: Temp_ion = 490.890 K
====================================
Begin MD step = 20
====================================
outcoor: Atomic coordinates (Ang):
0.01060771 0.00730737 0.01190257 1 1 O
0.66176566 0.73533427 0.03162252 2 2 H
-0.84493545 0.32412267 -0.31250816 2 3 H
outcell: Unit cell vectors (Ang):
8.001538 0.000000 0.000000
0.000000 7.999399 0.000000
0.000000 0.000000 6.400701
outcell: Cell vector modules (Ang) : 8.001538 7.999399 6.400701
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6928
refcount: 1>
new_DM -- step: 20
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 7
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 8: 20
New grid distribution: 3
1 17: 25 7: 25 1: 14
2 11: 25 1: 6 1: 13
3 1: 10 1: 6 9: 20
4 11: 25 1: 6 14: 20
5 1: 16 7: 25 1: 7
6 1: 10 1: 6 1: 8
7 1: 16 7: 25 8: 20
8 17: 25 7: 25 15: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5017
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.839223 -465.818656 -465.818656 0.005692 -1.859838 0.015191
scf: 2 -465.818662 -465.818669 -465.818669 0.000550 -1.861175 0.011479
scf: 3 -465.818681 -465.818677 -465.818677 0.000211 -1.860028 0.001795
scf: 4 -465.818678 -465.818677 -465.818677 0.000033 -1.859930 0.001417
scf: 5 -465.818678 -465.818678 -465.818678 0.000048 -1.859989 0.000649
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000481028
max |H_out - H_in| (eV) : 0.0006486393
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8187
siesta: Atomic forces (eV/Ang):
1 0.351215 -0.284526 -0.085032
2 -0.519130 -0.145664 -0.120762
3 0.136871 0.292894 -0.041076
----------------------------------------
Tot -0.031044 -0.137296 -0.246869
----------------------------------------
Max 0.519130
Res 0.263110 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.519130 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.49 -0.78 -0.86 0.01 -0.01 1.06
(Free)E + p*V (eV/cell) -465.8057
Target enthalpy (eV/cell) -465.8187
siesta: Stress tensor (static) (eV/Ang**3):
0.001012 0.000830 0.000111
0.000829 -0.000136 0.000253
0.000110 0.000253 -0.000357
siesta: Pressure (static): -0.27757898 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000928 0.000665 -0.000008
0.000665 -0.000488 0.000006
-0.000009 0.000006 -0.000535
siesta: Pressure (total): 0.05088305 kBar
Anneal: Kinetic Energy= 9.0793717296471059E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000017202560065
siesta: Temp_ion = 476.906 K
siesta: Program's energy decomposition (eV):
siesta: Ebs = -102.982482
siesta: Eions = 815.854478
siesta: Ena = 175.064459
siesta: Ekin = 352.571573
siesta: Enl = -62.714034
siesta: Eso = 0.000000
siesta: Edftu = 0.000000
siesta: DEna = -2.812798
siesta: DUscf = 0.767717
siesta: DUext = 0.000000
siesta: Exc = -112.841116
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.123285
siesta: Eharris = -465.695393
siesta: Etot = -465.695392
siesta: FreeEng = -465.695392
siesta: Final energy (eV):
siesta: Band Struct. = -102.982482
siesta: Kinetic = 352.571573
siesta: Hartree = 414.841383
siesta: Edftu = 0.000000
siesta: Eso = 0.000000
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -112.841116
siesta: Ion-electron = -1137.389692
siesta: Ion-ion = 16.999175
siesta: Ekinion = 0.123285
siesta: Total = -465.695392
siesta: Fermi = -1.859989
siesta: Atomic forces (eV/Ang):
siesta: 1 0.351215 -0.284526 -0.085032
siesta: 2 -0.519130 -0.145664 -0.120762
siesta: 3 0.136871 0.292894 -0.041076
siesta: ----------------------------------------
siesta: Tot -0.031044 -0.137296 -0.246869
siesta: Stress tensor (static) (eV/Ang**3):
siesta: 0.001012 0.000830 0.000111
siesta: 0.000829 -0.000136 0.000253
siesta: 0.000110 0.000253 -0.000357
siesta: Cell volume = 409.692819 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: -0.00000189 0.00000198 Ry/Bohr**3
siesta: -0.00017325 0.00018215 eV/Ang**3
siesta: -0.27757898 0.29184162 kBar
(Free)E+ p_basis*V_orbitals = -465.233510
(Free)Eharris+ p_basis*V_orbitals = -465.233510
siesta: Electric dipole (a.u.) = -0.096047 0.491963 -0.144693
siesta: Electric dipole (Debye) = -0.244127 1.250445 -0.367774
cite: Please see "h2o.bib" for an exhaustive BiBTeX file.
cite: Please clearly indicate Siesta version in published work: v4.1-b4-351
cite: This calculation has made use of the following articles
cite: which are encouraged to be cited in a published work.
Primary SIESTA paper
DOI: www.doi.org/10.1088/0953-8984/14/11/302
>> End of run: 22-JAN-2021 21:45:25
Job completed
Siesta Version : v4.1-b4-351
Architecture : x86_64-linux-n-62-26-19
Compiler version: GNU Fortran (GCC) 9.3.0
Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto
PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa
Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis
PARALLEL version
NetCDF support
NetCDF-4 support
NetCDF-4 MPI-IO support
METIS ordering support
Lua support
* Running on 8 nodes in parallel
>> Start of run: 22-JAN-2021 21:45:26
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.58365
************************** Dump of input data file ****************************
SystemName Water molecule -- md anneal
SystemLabel h2o
NumberOfAtoms 3
NumberOfSpecies 2
MeshCutoff 100 Ry
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 1 H
%endblock ChemicalSpeciesLabel
LatticeConstant 8.0 Ang
%block LatticeVectors
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 0.8
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1
0.757 0.586 0.000 2
-0.757 0.586 0.000 2
%endblock AtomicCoordinatesAndAtomicSpecies
Solution.Method diagon
MeshCutoff 100 Ry
WriteCoorStep .true.
WriteForces .true.
WriteMDHistory .true.
MD.UseSaveXV T
MD.TypeOfRun Anneal
MD.InitialTemperature 600 K
MD.TargetTemperature 0 K
MD.Initial.Time.Step 1
MD.Final.Time.Step 20
MD.Length.Time.Step 0.2 fs
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: Water molecule -- md anneal
reinit: -----------------------------------------------------------------------
reinit: System Label: h2o
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Atomic number: 8 Label: O
Species number: 2 Atomic number: 1 Label: H
Ground state valence configuration: 2s02 2p04
Reading pseudopotential information in formatted form from O.psf
Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.14
2p( 4.00) rc: 1.14
3d( 0.00) rc: 1.14
4f( 0.00) rc: 1.14
Ground state valence configuration: 1s01
Reading pseudopotential information in formatted form from H.psf
Valence configuration for pseudopotential generation:
1s( 1.00) rc: 1.25
2p( 0.00) rc: 1.25
3d( 0.00) rc: 1.25
4f( 0.00) rc: 1.25
For O, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For H, standard SIESTA heuristics set lmxkb to 2
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
===============================================================================
O Z= 8 Mass= 16.000 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
i=1 nzeta=2 polorb=0 (2s)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
i=1 nzeta=2 polorb=1 (2p)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for O (Z = 8)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Valence charge for ps generation: 6.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.1278
V l=1 = -2*Zval/r beyond r= 1.1278
V l=2 = -2*Zval/r beyond r= 1.1278
V l=3 = -2*Zval/r beyond r= 1.1138
All V_l potentials equal beyond r= 1.1278
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.1278
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910
l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047
l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484
l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 3.305093
energy = -1.723766
kinetic = 1.614911
potential(screened) = -3.338677
potential(ionic) = -11.304675
izeta = 2
rmatch = 2.510382
splitnorm = 0.150000
energy = -1.471299
kinetic = 2.446434
potential(screened) = -3.917732
potential(ionic) = -12.476133
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 3.937239
energy = -0.658841
kinetic = 5.005986
potential(screened) = -5.664827
potential(ionic) = -13.452360
izeta = 2
rmatch = 2.541963
splitnorm = 0.150000
energy = -0.367441
kinetic = 7.530509
potential(screened) = -7.897949
potential(ionic) = -16.611953
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 2p
izeta = 1
rc = 3.937239
energy = 2.398520
kinetic = 4.716729
potential(screened) = -2.318209
potential(ionic) = -8.603170
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
2s( 2.00)
2p( 4.00)
Vna: chval, zval: 6.00000 6.00000
Vna: Cut-off radius for the neutral-atom potential: 3.937239
atom: _________________________________________________________________________
===============================================================================
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=1
i=1 nzeta=2 polorb=1 (1s)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for H (Z = 1)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Valence charge for ps generation: 1.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.2343
V l=1 = -2*Zval/r beyond r= 1.2189
V l=2 = -2*Zval/r beyond r= 1.2189
All V_l potentials equal beyond r= 1.2343
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.2343
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
KBgen: Total number of Kleinman-Bylander projectors: 9
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 1s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 4.828263
energy = -0.449375
kinetic = 0.929372
potential(screened) = -1.378747
potential(ionic) = -1.915047
izeta = 2
rmatch = 3.854947
splitnorm = 0.150000
energy = -0.336153
kinetic = 1.505294
potential(screened) = -1.841447
potential(ionic) = -2.413582
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 1s
izeta = 1
rc = 4.828263
energy = 0.706972
kinetic = 1.396397
potential(screened) = -0.689424
potential(ionic) = -1.169792
atom: Total number of Sankey-type orbitals: 5
atm_pop: Valence configuration (for local Pseudopot. screening):
1s( 1.00)
Vna: chval, zval: 1.00000 1.00000
Vna: Cut-off radius for the neutral-atom potential: 4.828263
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 1 H # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
O 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
3.305 2.510
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
3.937 2.542
1.000 1.000
H 1 # Species label, number of l-shells
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.828 3.855
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
Dumping basis to NetCDF file O.ion.nc
Dumping basis to NetCDF file H.ion.nc
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in Angstroms)
ioxv: Reading coordinates and velocities from file
! Info in XV file prevails over previous structure input
siesta: Atomic coordinates (Bohr) and species
siesta: 0.02019 0.01444 0.02252 1 1
siesta: 1.25307 1.39193 0.06163 2 2
siesta: -1.60271 0.59930 -0.60037 2 3
siesta: System type = molecule
initatomlists: Number of atoms, orbitals, and projectors: 3 23 34
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Spin configuration = none
redata: Number of spin components = 1
redata: Time-Reversal Symmetry = T
redata: Spin spiral = F
redata: Long output = F
redata: Number of Atomic Species = 2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = NO
redata: Matel table size (NRTAB) = 1024
redata: Mesh Cutoff = 100.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Min. number of SCF Iter = 0
redata: Max. number of SCF Iter = 1000
redata: SCF convergence failure will abort job
redata: SCF mix quantity = Hamiltonian
redata: Mix DM or H after convergence = F
redata: Recompute H after scf cycle = F
redata: Mix DM in first SCF step = T
redata: Write Pulay info on disk = F
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: Require Harris convergence for SCF = F
redata: Harris energy tolerance for SCF = 0.000100 eV
redata: Require DM convergence for SCF = T
redata: DM tolerance for SCF = 0.000100
redata: Require EDM convergence for SCF = F
redata: EDM tolerance for SCF = 0.001000 eV
redata: Require H convergence for SCF = T
redata: Hamiltonian tolerance for SCF = 0.001000 eV
redata: Require (free) Energy convergence for SCF = F
redata: (free) Energy tolerance for SCF = 0.000100 eV
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = F
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Electronic Temperature = 299.9869 K
redata: Fix the spin of the system = F
redata: Dynamics option = Annealing MD run
redata: Initial MD time step = 1
redata: Final MD time step = 20
redata: Length of MD time step = 0.2000 fs
redata: Initial Temperature of MD run = 600.0000 K
redata: Annealing Option = Temperature and Pressure
redata: Target Temperature = 0.0000 Kelvin
redata: Target Pressure = 0.0000 eV/Ang**3
redata: Annealing Relaxation Time = 100.0000 fs
redata: Approx. Bulk Modulus = 0.6241 eV/Ang**3
mix.SCF: Pulay mixing = Pulay
mix.SCF: Variant = stable
mix.SCF: History steps = 2
mix.SCF: Linear mixing weight = 0.250000
mix.SCF: Mixing weight = 0.250000
mix.SCF: SVD condition = 0.1000E-07
redata: Save all siesta data in one NC = F
redata: ***********************************************************************
%block SCF.Mixers
Pulay
%endblock SCF.Mixers
%block SCF.Mixer.Pulay
# Mixing method
method pulay
variant stable
# Mixing options
weight 0.2500
weight.linear 0.2500
history 2
%endblock SCF.Mixer.Pulay
Size of DM history Fstack: 1
Total number of electrons: 8.000000
Total ionic charge: 8.000000
* ProcessorY, Blocksize: 2 3
* Orbital distribution balance (max,min): 3 2
Kpoints in: 1 . Kpoints trimmed: 1
siesta: k-grid: Number of k-points = 1
siesta: k-grid: Cutoff (effective) = 3.200 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.000
siesta: k-grid: 0 1 0 0.000
siesta: k-grid: 0 0 1 0.000
diag: Algorithm = D&C
diag: Parallel over k = F
diag: Use parallel 2D distribution = T
diag: Parallel block-size = 3
diag: Parallel distribution = 2 x 4
diag: Used triangular part = Lower
diag: Absolute tolerance = 0.100E-15
diag: Orthogonalization factor = 0.100E-05
diag: Memory factor = 1.0000
ts: **************************************************************
ts: Save H and S matrices = F
ts: Save DM and EDM matrices = F
ts: Only save the overlap matrix S = F
ts: **************************************************************
************************ Begin: TS CHECKS AND WARNINGS ************************
************************ End: TS CHECKS AND WARNINGS **************************
====================================
Begin MD step = 1
====================================
outcoor: Atomic coordinates (Ang):
0.01068495 0.00764252 0.01191768 1 1 O
0.66309597 0.73657506 0.03261103 2 2 H
-0.84811593 0.31713828 -0.31770379 2 3 H
outcell: Unit cell vectors (Ang):
8.001514 0.000000 0.000000
0.000000 7.999411 0.000000
0.000000 0.000000 6.400712
outcell: Cell vector modules (Ang) : 8.001514 7.999411 6.400712
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6929
refcount: 1>
new_DM -- step: 1
Initializing Density Matrix...
DM filled with atomic data:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.919 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 7
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 8: 20
New grid distribution: 3
1 17: 25 7: 25 1: 14
2 11: 25 1: 6 1: 13
3 1: 10 1: 6 9: 20
4 11: 25 1: 6 14: 20
5 1: 16 7: 25 1: 7
6 1: 10 1: 6 1: 8
7 1: 16 7: 25 8: 20
8 17: 25 7: 25 15: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5020
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -81.121289
siesta: Eions = 815.854478
siesta: Ena = 175.053615
siesta: Ekin = 375.729096
siesta: Enl = -68.723898
siesta: Eso = 0.000000
siesta: Edftu = 0.000000
siesta: DEna = -16.650003
siesta: DUscf = 2.078177
siesta: DUext = 0.000000
siesta: Exc = -116.640242
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -467.174100
siesta: Etot = -465.007734
siesta: FreeEng = -465.007734
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -467.174100 -465.007734 -465.007734 1.457074 -4.115329 7.195358
timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.48
scf: 2 -466.202909 -465.717177 -465.717177 0.056087 -2.924705 2.763998
scf: 3 -465.828581 -465.810188 -465.810188 0.026699 -2.142102 0.342303
scf: 4 -465.816006 -465.813284 -465.813284 0.009954 -2.070153 0.262794
scf: 5 -465.815595 -465.814852 -465.814852 0.019644 -1.877341 0.063512
scf: 6 -465.814962 -465.814913 -465.814913 0.001043 -1.840804 0.036515
scf: 7 -465.815003 -465.814961 -465.814961 0.000787 -1.839498 0.023261
scf: 8 -465.814999 -465.814982 -465.814982 0.000657 -1.841259 0.014281
scf: 9 -465.814991 -465.814987 -465.814987 0.000502 -1.845086 0.007373
scf: 10 -465.814987 -465.814987 -465.814987 0.000228 -1.848422 0.002552
scf: 11 -465.814987 -465.814987 -465.814987 0.000037 -1.849931 0.002149
scf: 12 -465.814987 -465.814987 -465.814987 0.000014 -1.850691 0.001267
scf: 13 -465.814987 -465.814987 -465.814987 0.000014 -1.850848 0.000629
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000142296
max |H_out - H_in| (eV) : 0.0006289687
SCF cycle converged after 13 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8150
siesta: E_KS - E_eggbox = -465.8150
siesta: Atomic forces (eV/Ang):
1 0.307831 -0.242715 -0.105483
2 -0.599018 -0.185168 -0.137633
3 0.261477 0.287467 -0.001946
----------------------------------------
Tot -0.029710 -0.140416 -0.245062
----------------------------------------
Max 0.599018
Res 0.284383 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.599018 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.11 -0.63 -0.81 0.02 0.16 1.16
(Free)E + p*V (eV/cell) -465.8724
Target enthalpy (eV/cell) -465.8150
siesta: Stress tensor (static) (eV/Ang**3):
0.001397 0.000882 0.000216
0.000882 -0.000054 0.000253
0.000216 0.000253 -0.000325
siesta: Pressure (static): -0.54350986 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001317 0.000723 0.000100
0.000723 -0.000394 0.000011
0.000100 0.000011 -0.000503
siesta: Pressure (total): -0.22440505 kBar
Anneal: Kinetic Energy= 8.7723231755790863E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000016147308328
siesta: Temp_ion = 460.778 K
====================================
Begin MD step = 2
====================================
outcoor: Atomic coordinates (Ang):
0.01076937 0.00797119 0.01193023 1 1 O
0.66419576 0.73774298 0.03354539 2 2 H
-0.85118986 0.31027670 -0.32288975 2 3 H
outcell: Unit cell vectors (Ang):
8.001480 0.000000 0.000000
0.000000 7.999421 0.000000
0.000000 0.000000 6.400722
outcell: Cell vector modules (Ang) : 8.001480 7.999421 6.400722
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6924
refcount: 1>
new_DM -- step: 2
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.920 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 7
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 8: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 11: 25 1: 6 1: 13
3 1: 10 1: 6 9: 20
4 11: 25 1: 6 14: 20
5 1: 15 7: 25 1: 7
6 1: 10 1: 6 1: 8
7 1: 15 7: 25 8: 20
8 16: 25 7: 25 15: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5009
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.829409 -465.810809 -465.810809 0.005582 -1.841997 0.014289
scf: 2 -465.810812 -465.810820 -465.810820 0.000598 -1.843841 0.012403
scf: 3 -465.810831 -465.810827 -465.810827 0.000238 -1.842440 0.001636
scf: 4 -465.810828 -465.810828 -465.810828 0.000032 -1.842333 0.001293
scf: 5 -465.810828 -465.810828 -465.810828 0.000045 -1.842375 0.000621
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000450808
max |H_out - H_in| (eV) : 0.0006213059
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8108
siesta: Atomic forces (eV/Ang):
1 0.256137 -0.206706 -0.127594
2 -0.670018 -0.218225 -0.153350
3 0.385337 0.280807 0.037900
----------------------------------------
Tot -0.028545 -0.144124 -0.243044
----------------------------------------
Max 0.670018
Res 0.311528 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.670018 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.72 -0.50 -0.75 0.03 0.34 1.24
(Free)E + p*V (eV/cell) -465.9365
Target enthalpy (eV/cell) -465.8108
siesta: Stress tensor (static) (eV/Ang**3):
0.001772 0.000924 0.000324
0.000923 0.000016 0.000253
0.000323 0.000253 -0.000291
siesta: Pressure (static): -0.79979804 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001700 0.000773 0.000213
0.000772 -0.000311 0.000016
0.000212 0.000016 -0.000469
siesta: Pressure (total): -0.49148457 kBar
Anneal: Kinetic Energy= 8.4320994469225200E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000015002832949
siesta: Temp_ion = 442.907 K
====================================
Begin MD step = 3
====================================
outcoor: Atomic coordinates (Ang):
0.01085975 0.00829426 0.01193970 1 1 O
0.66503859 0.73882567 0.03441976 2 2 H
-0.85411052 0.30353517 -0.32805094 2 3 H
outcell: Unit cell vectors (Ang):
8.001436 0.000000 0.000000
0.000000 7.999429 0.000000
0.000000 0.000000 6.400732
outcell: Cell vector modules (Ang) : 8.001436 7.999429 6.400732
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6911
refcount: 1>
new_DM -- step: 3
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
New grid distribution: 1
1 1: 25 1: 13 1: 5
2 1: 25 1: 13 6: 10
3 1: 25 1: 13 11: 15
4 1: 25 1: 13 16: 20
5 1: 25 14: 25 1: 5
6 1: 25 14: 25 6: 10
7 1: 25 14: 25 11: 15
8 1: 25 14: 25 16: 20
InitMesh: MESH = 50 x 50 x 40 = 100000
InitMesh: (bp) = 25 x 25 x 20 = 12500
InitMesh: Mesh cutoff (required, used) = 100.000 107.921 Ry
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
New grid distribution: 2
1 7: 25 6: 25 1: 6
2 8: 25 1: 5 1: 6
3 8: 25 1: 5 7: 20
4 1: 7 1: 5 8: 20
5 1: 6 6: 25 1: 7
6 1: 7 1: 5 1: 7
7 7: 25 6: 25 7: 20
8 1: 6 6: 25 8: 20
New grid distribution: 3
1 16: 25 7: 25 1: 14
2 11: 25 1: 6 1: 13
3 1: 10 1: 6 9: 20
4 11: 25 1: 6 14: 20
5 1: 15 7: 25 1: 7
6 1: 10 1: 6 1: 8
7 1: 15 7: 25 8: 20
8 16: 25 7: 25 15: 20
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
PhiOnMesh: Number of (b)points on node 0 = 2280
PhiOnMesh: nlist on node 0 = 5012
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -465.823359 -465.806311 -465.806311 0.005509 -1.835861 0.013303
scf: 2 -465.806317 -465.806322 -465.806322 0.000574 -1.837258 0.010547
scf: 3 -465.806332 -465.806328 -465.806328 0.000221 -1.836146 0.001548
scf: 4 -465.806329 -465.806328 -465.806328 0.000029 -1.836061 0.001209
scf: 5 -465.806329 -465.806329 -465.806329 0.000041 -1.836118 0.000552
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000408546
max |H_out - H_in| (eV) : 0.0005515851
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
siesta: E_KS(eV) = -465.8063
siesta: Atomic forces (eV/Ang):
1 0.198341 -0.179943 -0.150080
2 -0.731140 -0.243343 -0.168831
3 0.504407 0.274896 0.077795
----------------------------------------
Tot -0.028392 -0.148390 -0.241116
----------------------------------------
Max 0.731140
Res 0.341983 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.731140 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 3.30 -0.39 -0.69 0.03 0.52 1.30
(Free)E + p*V (eV/cell) -465.9953
Target enthalpy (eV/cell) -465.8063
siesta: Stress tensor (static) (eV/Ang**3):
0.002123 0.000954 0.000432
0.000953 0.000071 0.000254
0.000431 0.000253 -0.000256
siesta: Pressure (static): -1.03543605 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.002059 0.000814 0.000327
0.000813 -0.000243 0.000022
0.000326 0.000022 -0.000432
siesta: Pressure (total): -0.73907941 kBar
Anneal: Kinetic Energy= 8.0683817909763880E-003
Anneal: Velocity scale factor = 0.99899949949937417
Anneal: Cell scale factor = 1.0000013782890234
siesta: Temp_ion = 423.803 K
====================================
Begin MD step = 4
====================================
outcoor: Atomic coordinates (Ang):
0.01095467 0.00861238 0.01194555 1 1 O
0.66560186 0.73981381 0.03522840 2 2 H
-0.85683314 0.29691124 -0.33317230 2 3 H
outcell: Unit cell vectors (Ang):
8.001383 0.000000 0.000000
0.000000 7.999435 0.000000
0.000000 0.000000 6.400741
outcell: Cell vector modules (Ang) : 8.001383 7.999435 6.400741
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 409.6893
refcount: 1>
new_DM -- step: 4
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use: