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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h17 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t200/t200.abi
- output file -> t200.abo
- root for input files -> t200i
- root for output files -> t200o
DATASET 1 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
occopt = 0 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 544 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.347 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 2 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
occopt = 0 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 544 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.347 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 3 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
occopt = 0 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 544 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.347 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 4 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
occopt = 0 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 544 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.347 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 5 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
occopt = 0 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 544 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.347 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 6 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
occopt = 0 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 544 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.347 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 7 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
occopt = 0 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 544 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.347 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 8 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
occopt = 0 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 544 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.347 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00794000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 4.50000000E+00 Hartree
- fftalg 512
jdtset 1 2 3 4 5 6 7 8
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt 0
P mkmem 1
natom 2
nband 1
ndtset 8
ngfft 24 20 20
nkpt 1
nsym 8
ntypat 1
occ 2.000000
occopt 0
optforces1 1
optforces2 1
optforces3 2
optforces4 2
optforces5 1
optforces6 1
optforces7 2
optforces8 2
spgroup 47
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
toldfe1 0.00000000E+00 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 1.00000000E-10 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
toldfe7 1.00000000E-10 Hartree
toldfe8 0.00000000E+00 Hartree
toldff1 5.00000000E-06
toldff2 0.00000000E+00
toldff3 0.00000000E+00
toldff4 0.00000000E+00
toldff5 5.00000000E-06
toldff6 0.00000000E+00
toldff7 0.00000000E+00
toldff8 0.00000000E+00
tolrff1 0.00000000E+00
tolrff2 1.00000000E-04
tolrff3 0.00000000E+00
tolrff4 0.00000000E+00
tolrff5 0.00000000E+00
tolrff6 1.00000000E-04
tolrff7 0.00000000E+00
tolrff8 0.00000000E+00
tolvrs1 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-08
tolvrs5 0.00000000E+00
tolvrs6 0.00000000E+00
tolvrs7 0.00000000E+00
tolvrs8 1.00000000E-08
tolwfr1 1.00000000E-20
tolwfr2 1.00000000E-20
tolwfr3 1.00000000E-20
tolwfr4 1.00000000E-20
tolwfr5 1.00000000E-10
tolwfr6 1.00000000E-10
tolwfr7 1.00000000E-10
tolwfr8 1.00000000E-10
typat 1 1
xangst -3.8500000000E-01 0.0000000000E+00 0.0000000000E+00
3.8500000000E-01 0.0000000000E+00 0.0000000000E+00
xcart -7.2754456116E-01 0.0000000000E+00 0.0000000000E+00
7.2754456116E-01 0.0000000000E+00 0.0000000000E+00
xred -6.0628713430E-02 0.0000000000E+00 0.0000000000E+00
6.0628713430E-02 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 1.00000 1.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2000000
cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -0.00480358
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
-1.92143215E-02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 544.000 544.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, toldff: 5.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0552144642629 -1.055E+00 1.241E-06 2.029E+00 3.486E-02 3.486E-02
ETOT 2 -1.0559799791849 -7.655E-04 2.947E-11 5.145E-01 3.616E-03 3.847E-02
ETOT 3 -1.0561180276653 -1.380E-04 6.131E-07 1.068E-02 2.808E-03 4.128E-02
ETOT 4 -1.0561255061819 -7.479E-06 2.575E-08 3.651E-05 7.389E-04 4.054E-02
ETOT 5 -1.0561255545822 -4.840E-08 1.746E-10 2.128E-06 4.350E-05 4.058E-02
ETOT 6 -1.0561255546324 -5.021E-11 3.124E-13 5.542E-08 3.412E-07 4.058E-02
ETOT 7 -1.0561255547103 -7.792E-11 2.186E-13 3.448E-10 2.297E-06 4.058E-02
ETOT 8 -1.0561255547104 -3.642E-14 6.827E-18 6.845E-12 2.442E-09 4.058E-02
ETOT 9 -1.0561255547104 -1.799E-14 1.207E-18 3.652E-13 2.125E-08 4.058E-02
ETOT 10 -1.0561255547104 -3.109E-14 1.676E-20 2.145E-15 4.811E-10 4.058E-02
ETOT 11 -1.0561255547104 3.464E-14 3.625E-21 3.261E-17 2.860E-11 4.058E-02
At SCF step 11, max residual= 3.63E-21 < tolwfr= 1.00E-20 AND forces are converged :
for the second time, max diff in force= 2.860E-11 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49989595E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33063513E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33063513E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 3.464E-14, res2: 3.261E-17, residm: 3.625E-21, diffor: 2.860E-11, }
etotal : -1.05612555E+00
entropy : 0.00000000E+00
fermie : -3.48530937E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.49989595E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.33063513E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.33063513E-05, ]
pressure_GPa: -8.9846E-01
xred :
- [ -6.0629E-02, 0.0000E+00, 0.0000E+00, H]
- [ 6.0629E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -4.05817078E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 4.05817078E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 4.05817078E-02, max: 4.05817078E-02, mean: 4.05817078E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41303533
2 2.00000 1.41303533
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.254E-22; max= 36.254E-22
reduced coordinates (array xred) for 2 atoms
-0.060628713430 0.000000000000 0.000000000000
0.060628713430 0.000000000000 0.000000000000
rms dE/dt= 2.8116E-01; max dE/dt= 4.8698E-01; dE/dt below (all hartree)
1 0.486980493019 0.000000000000 0.000000000000
2 -0.486980493019 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.38500000000000 0.00000000000000 0.00000000000000
2 0.38500000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.04058170775154 -0.00000000000000 -0.00000000000000
2 0.04058170775154 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3429860E-02 4.0581708E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -2.08679514044821 -0.00000000000000 -0.00000000000000
2 2.08679514044821 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.2048117E+00 2.0867951E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t200o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.34853 Average Vxc (hartree)= -0.06324
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34853
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.00449990120546E-01
hartree : 7.07028820249452E-01
xc : -6.11606619311887E-01
Ewald energy : 1.61205719998388E-01
psp_core : -1.60119346059908E-05
local_psp : -2.21318745383228E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.05612555471038E+00
total_energy_eV : -2.87386378735797E+01
band_energy : -6.97061873848239E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49989595E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33063513E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33063513E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9846E-01 GPa]
- sigma(1 1)= -1.02970476E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.86253684E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.86253684E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 544.000 544.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, tolrff: 1.00E-04, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0552144642629 -1.055E+00 1.241E-06 2.029E+00 3.486E-02 3.486E-02
ETOT 2 -1.0559799791849 -7.655E-04 2.947E-11 5.145E-01 3.616E-03 3.847E-02
ETOT 3 -1.0561180276653 -1.380E-04 6.131E-07 1.068E-02 2.808E-03 4.128E-02
ETOT 4 -1.0561255061819 -7.479E-06 2.575E-08 3.651E-05 7.389E-04 4.054E-02
ETOT 5 -1.0561255545822 -4.840E-08 1.746E-10 2.128E-06 4.350E-05 4.058E-02
ETOT 6 -1.0561255546324 -5.021E-11 3.124E-13 5.542E-08 3.412E-07 4.058E-02
ETOT 7 -1.0561255547103 -7.792E-11 2.186E-13 3.448E-10 2.297E-06 4.058E-02
ETOT 8 -1.0561255547104 -3.642E-14 6.827E-18 6.845E-12 2.442E-09 4.058E-02
ETOT 9 -1.0561255547104 -1.799E-14 1.207E-18 3.652E-13 2.125E-08 4.058E-02
ETOT 10 -1.0561255547104 -3.109E-14 1.676E-20 2.145E-15 4.811E-10 4.058E-02
ETOT 11 -1.0561255547104 3.464E-14 3.625E-21 3.261E-17 2.860E-11 4.058E-02
At SCF step 11, max residual= 3.63E-21 < tolwfr= 1.00E-20 AND forces are sufficiently converged :
for the second time, max diff in force= 2.860E-11 is less than < tolrff= 1.000E-04 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49989595E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33063513E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33063513E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 3.464E-14, res2: 3.261E-17, residm: 3.625E-21, diffor: 2.860E-11, }
etotal : -1.05612555E+00
entropy : 0.00000000E+00
fermie : -3.48530937E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.49989595E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.33063513E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.33063513E-05, ]
pressure_GPa: -8.9846E-01
xred :
- [ -6.0629E-02, 0.0000E+00, 0.0000E+00, H]
- [ 6.0629E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -4.05817078E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 4.05817078E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 4.05817078E-02, max: 4.05817078E-02, mean: 4.05817078E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41303533
2 2.00000 1.41303533
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.254E-22; max= 36.254E-22
reduced coordinates (array xred) for 2 atoms
-0.060628713430 0.000000000000 0.000000000000
0.060628713430 0.000000000000 0.000000000000
rms dE/dt= 2.8116E-01; max dE/dt= 4.8698E-01; dE/dt below (all hartree)
1 0.486980493019 0.000000000000 0.000000000000
2 -0.486980493019 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.38500000000000 0.00000000000000 0.00000000000000
2 0.38500000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.04058170775154 -0.00000000000000 -0.00000000000000
2 0.04058170775154 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3429860E-02 4.0581708E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -2.08679514044821 -0.00000000000000 -0.00000000000000
2 2.08679514044821 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.2048117E+00 2.0867951E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t200o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.34853 Average Vxc (hartree)= -0.06324
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34853
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 9.00449990120546E-01
hartree : 7.07028820249452E-01
xc : -6.11606619311887E-01
Ewald energy : 1.61205719998388E-01
psp_core : -1.60119346059908E-05
local_psp : -2.21318745383228E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.05612555471038E+00
total_energy_eV : -2.87386378735797E+01
band_energy : -6.97061873848239E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49989595E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33063513E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33063513E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9846E-01 GPa]
- sigma(1 1)= -1.02970476E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.86253684E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.86253684E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 544.000 544.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0552144642629 -1.055E+00 1.241E-06 2.029E+00
ETOT 2 -1.0559799791849 -7.655E-04 2.947E-11 5.145E-01
ETOT 3 -1.0561180276653 -1.380E-04 6.131E-07 1.068E-02
ETOT 4 -1.0561255061819 -7.479E-06 2.575E-08 3.651E-05
ETOT 5 -1.0561255545822 -4.840E-08 1.746E-10 2.128E-06
ETOT 6 -1.0561255546324 -5.021E-11 3.124E-13 5.542E-08
ETOT 7 -1.0561255547103 -7.792E-11 2.186E-13 3.448E-10
ETOT 8 -1.0561255547104 -3.642E-14 6.827E-18 6.845E-12
ETOT 9 -1.0561255547104 -1.799E-14 1.207E-18 3.652E-13
ETOT 10 -1.0561255547104 -3.109E-14 1.676E-20 2.145E-15
ETOT 11 -1.0561255547104 3.464E-14 3.625E-21 3.261E-17
At SCF step 11, max residual= 3.63E-21 < tolwfr= 1.00E-20 AND etot is converged :
for the second time, diff in etot= 3.464E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49989595E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33063513E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33063513E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 3.464E-14, res2: 3.261E-17, residm: 3.625E-21, diffor: null, }
etotal : -1.05612555E+00
entropy : 0.00000000E+00
fermie : -3.48530937E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.49989595E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.33063513E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.33063513E-05, ]
pressure_GPa: -8.9846E-01
xred :
- [ -6.0629E-02, 0.0000E+00, 0.0000E+00, H]
- [ 6.0629E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -4.05817078E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 4.05817078E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 4.05817078E-02, max: 4.05817078E-02, mean: 4.05817078E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41303533
2 2.00000 1.41303533
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.254E-22; max= 36.254E-22
reduced coordinates (array xred) for 2 atoms
-0.060628713430 0.000000000000 0.000000000000
0.060628713430 0.000000000000 0.000000000000
rms dE/dt= 2.8116E-01; max dE/dt= 4.8698E-01; dE/dt below (all hartree)
1 0.486980493019 0.000000000000 0.000000000000
2 -0.486980493019 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.38500000000000 0.00000000000000 0.00000000000000
2 0.38500000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.04058170775154 -0.00000000000000 -0.00000000000000
2 0.04058170775154 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3429860E-02 4.0581708E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -2.08679514044821 -0.00000000000000 -0.00000000000000
2 2.08679514044821 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.2048117E+00 2.0867951E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t200o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.34853 Average Vxc (hartree)= -0.06324
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34853
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 9.00449990120546E-01
hartree : 7.07028820249452E-01
xc : -6.11606619311887E-01
Ewald energy : 1.61205719998388E-01
psp_core : -1.60119346059908E-05
local_psp : -2.21318745383228E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.05612555471038E+00
total_energy_eV : -2.87386378735797E+01
band_energy : -6.97061873848239E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49989595E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33063513E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33063513E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9846E-01 GPa]
- sigma(1 1)= -1.02970476E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.86253684E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.86253684E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 544.000 544.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0552144642629 -1.055E+00 1.241E-06 2.029E+00
ETOT 2 -1.0559799791849 -7.655E-04 2.947E-11 5.145E-01
ETOT 3 -1.0561180276653 -1.380E-04 6.131E-07 1.068E-02
ETOT 4 -1.0561255061819 -7.479E-06 2.575E-08 3.651E-05
ETOT 5 -1.0561255545822 -4.840E-08 1.746E-10 2.128E-06
ETOT 6 -1.0561255546324 -5.021E-11 3.124E-13 5.542E-08
ETOT 7 -1.0561255547103 -7.792E-11 2.186E-13 3.448E-10
ETOT 8 -1.0561255547104 -3.642E-14 6.827E-18 6.845E-12
ETOT 9 -1.0561255547104 -1.799E-14 1.207E-18 3.652E-13
ETOT 10 -1.0561255547104 -3.109E-14 1.676E-20 2.145E-15
ETOT 11 -1.0561255547104 3.464E-14 3.625E-21 3.261E-17
At SCF step 11 max residual= 3.63E-21 < tolwfr= 1.00E-20 AND vres2 = 3.26E-17 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49989595E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33063513E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33063513E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 3.464E-14, res2: 3.261E-17, residm: 3.625E-21, diffor: null, }
etotal : -1.05612555E+00
entropy : 0.00000000E+00
fermie : -3.48530937E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.49989595E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.33063513E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.33063513E-05, ]
pressure_GPa: -8.9846E-01
xred :
- [ -6.0629E-02, 0.0000E+00, 0.0000E+00, H]
- [ 6.0629E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -4.05817078E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 4.05817078E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 4.05817078E-02, max: 4.05817078E-02, mean: 4.05817078E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41303533
2 2.00000 1.41303533
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.254E-22; max= 36.254E-22
reduced coordinates (array xred) for 2 atoms
-0.060628713430 0.000000000000 0.000000000000
0.060628713430 0.000000000000 0.000000000000
rms dE/dt= 2.8116E-01; max dE/dt= 4.8698E-01; dE/dt below (all hartree)
1 0.486980493019 0.000000000000 0.000000000000
2 -0.486980493019 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.38500000000000 0.00000000000000 0.00000000000000
2 0.38500000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.04058170775154 -0.00000000000000 -0.00000000000000
2 0.04058170775154 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3429860E-02 4.0581708E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -2.08679514044821 -0.00000000000000 -0.00000000000000
2 2.08679514044821 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.2048117E+00 2.0867951E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t200o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.34853 Average Vxc (hartree)= -0.06324
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34853
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 9.00449990120546E-01
hartree : 7.07028820249452E-01
xc : -6.11606619311887E-01
Ewald energy : 1.61205719998388E-01
psp_core : -1.60119346059908E-05
local_psp : -2.21318745383228E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.05612555471038E+00
total_energy_eV : -2.87386378735797E+01
band_energy : -6.97061873848239E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49989595E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33063513E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33063513E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9846E-01 GPa]
- sigma(1 1)= -1.02970476E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.86253684E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.86253684E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 544.000 544.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, toldff: 5.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0552144642629 -1.055E+00 1.241E-06 2.029E+00 3.486E-02 3.486E-02
ETOT 2 -1.0559798537960 -7.654E-04 2.947E-11 5.145E-01 3.613E-03 3.847E-02
ETOT 3 -1.0561180182961 -1.382E-04 6.137E-07 1.068E-02 2.812E-03 4.128E-02
ETOT 4 -1.0561255055351 -7.487E-06 2.580E-08 3.692E-05 7.397E-04 4.054E-02
ETOT 5 -1.0561255545827 -4.905E-08 1.766E-10 2.131E-06 4.383E-05 4.058E-02
ETOT 6 -1.0561255546507 -6.797E-11 1.601E-11 5.401E-08 2.675E-06 4.058E-02
ETOT 7 -1.0561255546507 1.554E-15 1.657E-11 3.748E-09 2.544E-06 4.058E-02
At SCF step 7, max residual= 1.66E-11 < tolwfr= 1.00E-10 AND forces are converged :
for the second time, max diff in force= 2.544E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49997688E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33105682E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33105679E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 1.554E-15, res2: 3.748E-09, residm: 1.657E-11, diffor: 2.544E-06, }
etotal : -1.05612555E+00
entropy : 0.00000000E+00
fermie : -3.48530885E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.49997688E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.33105682E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.33105679E-05, ]
pressure_GPa: -8.9853E-01
xred :
- [ -6.0629E-02, 0.0000E+00, 0.0000E+00, H]
- [ 6.0629E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -4.05841974E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 4.05841974E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 4.05841974E-02, max: 4.05841974E-02, mean: 4.05841974E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41302755
2 2.00000 1.41302755
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.566E-12; max= 16.566E-12
reduced coordinates (array xred) for 2 atoms
-0.060628713430 0.000000000000 0.000000000000
0.060628713430 0.000000000000 0.000000000000
rms dE/dt= 2.8118E-01; max dE/dt= 4.8701E-01; dE/dt below (all hartree)
1 0.487010368811 0.000000000000 0.000000000000
2 -0.487010368811 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.38500000000000 0.00000000000000 0.00000000000000
2 0.38500000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.04058419740088 -0.00000000000000 -0.00000000000000
2 0.04058419740088 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3431297E-02 4.0584197E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -2.08692316335365 -0.00000000000000 -0.00000000000000
2 2.08692316335365 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.2048857E+00 2.0869232E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t200o_DS5_EIG
Fermi (or HOMO) energy (hartree) = -0.34853 Average Vxc (hartree)= -0.06324
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34853
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 9.00440980489322E-01
hartree : 7.07022301725785E-01
xc : -6.11603463648715E-01
Ewald energy : 1.61205719998388E-01
psp_core : -1.60119346059908E-05
local_psp : -2.21317508128084E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.05612555465066E+00
total_energy_eV : -2.87386378719545E+01
band_energy : -6.97061770932059E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49997688E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33105682E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33105679E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9853E-01 GPa]
- sigma(1 1)= -1.02972858E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.86266091E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.86266090E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 544.000 544.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, tolrff: 1.00E-04, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0552144642629 -1.055E+00 1.241E-06 2.029E+00 3.486E-02 3.486E-02
ETOT 2 -1.0559798537960 -7.654E-04 2.947E-11 5.145E-01 3.613E-03 3.847E-02
ETOT 3 -1.0561180182961 -1.382E-04 6.137E-07 1.068E-02 2.812E-03 4.128E-02
ETOT 4 -1.0561255055351 -7.487E-06 2.580E-08 3.692E-05 7.397E-04 4.054E-02
ETOT 5 -1.0561255545827 -4.905E-08 1.766E-10 2.131E-06 4.383E-05 4.058E-02
ETOT 6 -1.0561255546507 -6.797E-11 1.601E-11 5.401E-08 2.675E-06 4.058E-02
ETOT 7 -1.0561255546507 1.554E-15 1.657E-11 3.748E-09 2.544E-06 4.058E-02
At SCF step 7, max residual= 1.66E-11 < tolwfr= 1.00E-10 AND forces are sufficiently converged :
for the second time, max diff in force= 2.544E-06 is less than < tolrff= 1.000E-04 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49997688E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33105682E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33105679E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 1.554E-15, res2: 3.748E-09, residm: 1.657E-11, diffor: 2.544E-06, }
etotal : -1.05612555E+00
entropy : 0.00000000E+00
fermie : -3.48530885E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.49997688E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.33105682E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.33105679E-05, ]
pressure_GPa: -8.9853E-01
xred :
- [ -6.0629E-02, 0.0000E+00, 0.0000E+00, H]
- [ 6.0629E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -4.05841974E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 4.05841974E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 4.05841974E-02, max: 4.05841974E-02, mean: 4.05841974E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41302755
2 2.00000 1.41302755
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.566E-12; max= 16.566E-12
reduced coordinates (array xred) for 2 atoms
-0.060628713430 0.000000000000 0.000000000000
0.060628713430 0.000000000000 0.000000000000
rms dE/dt= 2.8118E-01; max dE/dt= 4.8701E-01; dE/dt below (all hartree)
1 0.487010368811 0.000000000000 0.000000000000
2 -0.487010368811 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.38500000000000 0.00000000000000 0.00000000000000
2 0.38500000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.04058419740088 -0.00000000000000 -0.00000000000000
2 0.04058419740088 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3431297E-02 4.0584197E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -2.08692316335365 -0.00000000000000 -0.00000000000000
2 2.08692316335365 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.2048857E+00 2.0869232E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t200o_DS6_EIG
Fermi (or HOMO) energy (hartree) = -0.34853 Average Vxc (hartree)= -0.06324
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34853
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 9.00440980489322E-01
hartree : 7.07022301725785E-01
xc : -6.11603463648715E-01
Ewald energy : 1.61205719998388E-01
psp_core : -1.60119346059908E-05
local_psp : -2.21317508128084E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.05612555465066E+00
total_energy_eV : -2.87386378719545E+01
band_energy : -6.97061770932059E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49997688E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33105682E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33105679E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9853E-01 GPa]
- sigma(1 1)= -1.02972858E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.86266091E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.86266090E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 544.000 544.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0552144642629 -1.055E+00 1.241E-06 2.029E+00
ETOT 2 -1.0559798537960 -7.654E-04 2.947E-11 5.145E-01
ETOT 3 -1.0561180182961 -1.382E-04 6.137E-07 1.068E-02
ETOT 4 -1.0561255055351 -7.487E-06 2.580E-08 3.692E-05
ETOT 5 -1.0561255545827 -4.905E-08 1.766E-10 2.131E-06
ETOT 6 -1.0561255546507 -6.797E-11 1.601E-11 5.401E-08
ETOT 7 -1.0561255546507 1.554E-15 1.657E-11 3.748E-09
At SCF step 7, max residual= 1.66E-11 < tolwfr= 1.00E-10 AND etot is converged :
for the second time, diff in etot= 1.554E-15 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49997688E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33105682E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33105679E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 1.554E-15, res2: 3.748E-09, residm: 1.657E-11, diffor: null, }
etotal : -1.05612555E+00
entropy : 0.00000000E+00
fermie : -3.48530885E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.49997688E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.33105682E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.33105679E-05, ]
pressure_GPa: -8.9853E-01
xred :
- [ -6.0629E-02, 0.0000E+00, 0.0000E+00, H]
- [ 6.0629E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -4.05841974E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 4.05841974E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 4.05841974E-02, max: 4.05841974E-02, mean: 4.05841974E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41302755
2 2.00000 1.41302755
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.566E-12; max= 16.566E-12
reduced coordinates (array xred) for 2 atoms
-0.060628713430 0.000000000000 0.000000000000
0.060628713430 0.000000000000 0.000000000000
rms dE/dt= 2.8118E-01; max dE/dt= 4.8701E-01; dE/dt below (all hartree)
1 0.487010368811 0.000000000000 0.000000000000
2 -0.487010368811 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.38500000000000 0.00000000000000 0.00000000000000
2 0.38500000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.04058419740088 -0.00000000000000 -0.00000000000000
2 0.04058419740088 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3431297E-02 4.0584197E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -2.08692316335365 -0.00000000000000 -0.00000000000000
2 2.08692316335365 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.2048857E+00 2.0869232E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t200o_DS7_EIG
Fermi (or HOMO) energy (hartree) = -0.34853 Average Vxc (hartree)= -0.06324
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34853
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 9.00440980489322E-01
hartree : 7.07022301725785E-01
xc : -6.11603463648715E-01
Ewald energy : 1.61205719998388E-01
psp_core : -1.60119346059908E-05
local_psp : -2.21317508128084E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.05612555465066E+00
total_energy_eV : -2.87386378719545E+01
band_energy : -6.97061770932059E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49997688E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33105682E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33105679E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9853E-01 GPa]
- sigma(1 1)= -1.02972858E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.86266091E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.86266090E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 544.000 544.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 8, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0552144642629 -1.055E+00 1.241E-06 2.029E+00
ETOT 2 -1.0559798537960 -7.654E-04 2.947E-11 5.145E-01
ETOT 3 -1.0561180182961 -1.382E-04 6.137E-07 1.068E-02
ETOT 4 -1.0561255055351 -7.487E-06 2.580E-08 3.692E-05
ETOT 5 -1.0561255545827 -4.905E-08 1.766E-10 2.131E-06
ETOT 6 -1.0561255546507 -6.797E-11 1.601E-11 5.401E-08
ETOT 7 -1.0561255546507 1.554E-15 1.657E-11 3.748E-09
At SCF step 7 max residual= 1.66E-11 < tolwfr= 1.00E-10 AND vres2 = 3.75E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49997688E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33105682E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33105679E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 8, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 1.554E-15, res2: 3.748E-09, residm: 1.657E-11, diffor: null, }
etotal : -1.05612555E+00
entropy : 0.00000000E+00
fermie : -3.48530885E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.49997688E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.33105682E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.33105679E-05, ]
pressure_GPa: -8.9853E-01
xred :
- [ -6.0629E-02, 0.0000E+00, 0.0000E+00, H]
- [ 6.0629E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -4.05841974E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 4.05841974E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 4.05841974E-02, max: 4.05841974E-02, mean: 4.05841974E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41302755
2 2.00000 1.41302755
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.566E-12; max= 16.566E-12
reduced coordinates (array xred) for 2 atoms
-0.060628713430 0.000000000000 0.000000000000
0.060628713430 0.000000000000 0.000000000000
rms dE/dt= 2.8118E-01; max dE/dt= 4.8701E-01; dE/dt below (all hartree)
1 0.487010368811 0.000000000000 0.000000000000
2 -0.487010368811 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.38500000000000 0.00000000000000 0.00000000000000
2 0.38500000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.04058419740088 -0.00000000000000 -0.00000000000000
2 0.04058419740088 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3431297E-02 4.0584197E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -2.08692316335365 -0.00000000000000 -0.00000000000000
2 2.08692316335365 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.2048857E+00 2.0869232E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t200o_DS8_EIG
Fermi (or HOMO) energy (hartree) = -0.34853 Average Vxc (hartree)= -0.06324
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34853
--- !EnergyTerms
iteration_state : {dtset: 8, }
comment : Components of total free energy in Hartree
kinetic : 9.00440980489322E-01
hartree : 7.07022301725785E-01
xc : -6.11603463648715E-01
Ewald energy : 1.61205719998388E-01
psp_core : -1.60119346059908E-05
local_psp : -2.21317508128084E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.05612555465066E+00
total_energy_eV : -2.87386378719545E+01
band_energy : -6.97061770932059E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49997688E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.33105682E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.33105679E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9853E-01 GPa]
- sigma(1 1)= -1.02972858E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.86266091E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.86266090E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00794000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 4.50000000E+00 Hartree
etotal1 -1.0561255547E+00
etotal2 -1.0561255547E+00
etotal3 -1.0561255547E+00
etotal4 -1.0561255547E+00
etotal5 -1.0561255547E+00
etotal6 -1.0561255547E+00
etotal7 -1.0561255547E+00
etotal8 -1.0561255547E+00
fcart1 -4.0581707752E-02 -0.0000000000E+00 -0.0000000000E+00
4.0581707752E-02 -0.0000000000E+00 -0.0000000000E+00
fcart2 -4.0581707752E-02 -0.0000000000E+00 -0.0000000000E+00
4.0581707752E-02 -0.0000000000E+00 -0.0000000000E+00
fcart3 -4.0581707752E-02 -0.0000000000E+00 -0.0000000000E+00
4.0581707752E-02 -0.0000000000E+00 -0.0000000000E+00
fcart4 -4.0581707752E-02 -0.0000000000E+00 -0.0000000000E+00
4.0581707752E-02 -0.0000000000E+00 -0.0000000000E+00
fcart5 -4.0584197401E-02 -0.0000000000E+00 -0.0000000000E+00
4.0584197401E-02 -0.0000000000E+00 -0.0000000000E+00
fcart6 -4.0584197401E-02 -0.0000000000E+00 -0.0000000000E+00
4.0584197401E-02 -0.0000000000E+00 -0.0000000000E+00
fcart7 -4.0584197401E-02 -0.0000000000E+00 -0.0000000000E+00
4.0584197401E-02 -0.0000000000E+00 -0.0000000000E+00
fcart8 -4.0584197401E-02 -0.0000000000E+00 -0.0000000000E+00
4.0584197401E-02 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
jdtset 1 2 3 4 5 6 7 8
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt 0
P mkmem 1
natom 2
nband 1
ndtset 8
ngfft 24 20 20
nkpt 1
nsym 8
ntypat 1
occ 2.000000
occopt 0
optforces1 1
optforces2 1
optforces3 2
optforces4 2
optforces5 1
optforces6 1
optforces7 2
optforces8 2
spgroup 47
strten1 -3.4998959473E-05 6.3306351260E-05 6.3306351255E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -3.4998959473E-05 6.3306351260E-05 6.3306351255E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -3.4998959473E-05 6.3306351260E-05 6.3306351255E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -3.4998959473E-05 6.3306351260E-05 6.3306351255E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 -3.4999768823E-05 6.3310568154E-05 6.3310567916E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 -3.4999768823E-05 6.3310568154E-05 6.3310567916E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 -3.4999768823E-05 6.3310568154E-05 6.3310567916E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten8 -3.4999768823E-05 6.3310568154E-05 6.3310567916E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
toldfe1 0.00000000E+00 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 1.00000000E-10 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
toldfe7 1.00000000E-10 Hartree
toldfe8 0.00000000E+00 Hartree
toldff1 5.00000000E-06
toldff2 0.00000000E+00
toldff3 0.00000000E+00
toldff4 0.00000000E+00
toldff5 5.00000000E-06
toldff6 0.00000000E+00
toldff7 0.00000000E+00
toldff8 0.00000000E+00
tolrff1 0.00000000E+00
tolrff2 1.00000000E-04
tolrff3 0.00000000E+00
tolrff4 0.00000000E+00
tolrff5 0.00000000E+00
tolrff6 1.00000000E-04
tolrff7 0.00000000E+00
tolrff8 0.00000000E+00
tolvrs1 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-08
tolvrs5 0.00000000E+00
tolvrs6 0.00000000E+00
tolvrs7 0.00000000E+00
tolvrs8 1.00000000E-08
tolwfr1 1.00000000E-20
tolwfr2 1.00000000E-20
tolwfr3 1.00000000E-20
tolwfr4 1.00000000E-20
tolwfr5 1.00000000E-10
tolwfr6 1.00000000E-10
tolwfr7 1.00000000E-10
tolwfr8 1.00000000E-10
typat 1 1
xangst -3.8500000000E-01 0.0000000000E+00 0.0000000000E+00
3.8500000000E-01 0.0000000000E+00 0.0000000000E+00
xcart -7.2754456116E-01 0.0000000000E+00 0.0000000000E+00
7.2754456116E-01 0.0000000000E+00 0.0000000000E+00
xred -6.0628713430E-02 0.0000000000E+00 0.0000000000E+00
6.0628713430E-02 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
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(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
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In this spirit, please find below suggested citations of work written by ABINIT developers,
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Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.6 wall= 1.7
================================================================================
Calculation completed.
.Delivered 80 WARNINGs and 34 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.6 wall= 1.7
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