scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/bigdft/Refs/t10.abo

830 lines
38 KiB
Plaintext
Raw Permalink Blame History

.Version 9.11.2 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 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 : Sat 15 Jul 2023.
- ( at 11h49 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/bigdft_t10/t10.abi
- output file -> t10.abo
- root for input files -> t10i
- root for output files -> t10o
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1 (WVL).
wvl_hgrid = 0.500 nwfshist = 6 wvl_crmult = 6.000 wvl_frmult = 10.000
tl_radius = 0.000 tl_nprccg = 30
natom = 2 ntypat = 1 nstates = 1 nsppol = 1
================================================================================
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.00794000E+00
ecut 1.00000000E+01 Hartree
- fftalg 312
icoulomb 1
ionmov 2
iscf 0
istwfk 1
kptopt 0
natom 2
nband 1
ngfft 20 20 20
nkpt 1
nscforder 14
nstep 20
nsym 1
ntime 20
ntypat 1
nwfshist 6
occ 2.000000
optforces 1
optstress 0
prtden 0
prteig 0
prtwf 0
spgroup 1
tolwfr 1.00000000E-04
typat 1 1
usewvl 1
wvl_nprccg 5
xangst 1.5875316258E+00 1.8521202301E+00 1.8521202301E+00
2.1167088344E+00 1.8521202301E+00 1.8521202301E+00
xcart 3.0000000000E+00 3.5000000000E+00 3.5000000000E+00
4.0000000000E+00 3.5000000000E+00 3.5000000000E+00
xred 4.2857142857E-01 5.0000000000E-01 5.0000000000E-01
5.7142857143E-01 5.0000000000E-01 5.0000000000E-01
znucl 1.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 0, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 0, 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571
Unit cell volume ucvol= 3.4300000E+02 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= 20 20 20
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/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
radii_cf(1)= 1.3600000; radii_cf(2)= 0.2000000; rad_cov= 0.0000000
- Local part computed in real space.
| dr spline step is : 0.0040415
| r > 12.1243557 is set to 0.
| last non-nul potential value is : -0.0824786
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: nwvl coarse and fine are 19967 351
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 0, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-04, }
...
iter Etot(hartree) deltaE(h) grdnorm vres2 diffor maxfor
ETOT 1 -1.0117319016825 -1.012E+00 2.873E-01 5.206E+01 0.000E+00 0.000E+00
ETOT 2 -1.0764448306629 -6.471E-02 9.425E-02 5.229E+00 0.000E+00 0.000E+00
ETOT 3 -1.0796601762297 -3.215E-03 1.874E-02 2.002E-01 0.000E+00 0.000E+00
ETOT 4 -1.0797382036049 -7.803E-05 2.909E-03 1.988E-03 0.000E+00 0.000E+00
ETOT 5 -1.0797395366107 -1.333E-06 3.838E-04 5.911E-05 0.000E+00 0.000E+00
ETOT 6 -1.0797395629937 -2.638E-08 8.319E-05 1.555E-06 0.000E+00 0.000E+00
At SCF step 6 max grdnorm= 8.32E-05 < tolwfr= 1.00E-04 =>converged.
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 17.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 16.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 17.00000, 16.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.3520000E+03
convergence: {deltae: -2.638E-08, res2: 1.555E-06, residm: 8.319E-05, diffor: null, }
etotal : -1.07973956E+00
entropy : 0.00000000E+00
fermie : 0.00000000E+00
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 4.7059E-01, 5.0000E-01, 5.0000E-01, H]
- [ 5.2941E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.45699008E-01, -1.13458863E-07, -1.13458862E-07, ]
- [ 3.45699008E-01, 1.13458863E-07, 1.13458862E-07, ]
force_length_stats: {min: 3.45699008E-01, max: 3.45699008E-01, mean: 3.45699008E-01, }
...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.00000000000000E+00 8.00000000000000E+00 8.00000000000000E+00
9.00000000000000E+00 8.00000000000000E+00 8.00000000000000E+00
Reduced coordinates (xred)
4.70588235294118E-01 5.00000000000000E-01 5.00000000000000E-01
5.29411764705882E-01 5.00000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.45699E-01 1.99589E-01 (free atoms)
-3.45699007898282E-01 -1.13458862576878E-07 -1.13458861763402E-07
3.45699007898282E-01 1.13458862576878E-07 1.13458861763403E-07
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.87688313427079E+00 1.81534180123005E-06 1.81534178821444E-06
-5.87688313427079E+00 -1.81534180123004E-06 -1.81534178821444E-06
Total energy (etotal) [Ha]= -1.07973956299374E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 0, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-04, }
...
iter Etot(hartree) deltaE(h) grdnorm vres2 diffor maxfor
ETOT 1 -0.91345362734419 -9.135E-01 8.616E-01 2.508E+01 0.000E+00 0.000E+00
ETOT 2 -1.1159887541021 -2.025E-01 1.830E-01 1.372E+00 0.000E+00 0.000E+00
ETOT 3 -1.1282858257441 -1.230E-02 4.856E-02 1.982E-01 0.000E+00 0.000E+00
ETOT 4 -1.1294696799228 -1.184E-03 1.246E-02 5.812E-03 0.000E+00 0.000E+00
ETOT 5 -1.1294879704825 -1.829E-05 2.387E-03 6.311E-04 0.000E+00 0.000E+00
ETOT 6 -1.1294886101730 -6.397E-07 3.447E-04 2.763E-05 0.000E+00 0.000E+00
ETOT 7 -1.1294886277880 -1.762E-08 6.530E-05 1.038E-06 0.000E+00 0.000E+00
At SCF step 7 max grdnorm= 6.53E-05 < tolwfr= 1.00E-04 =>converged.
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 18.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 16.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 18.00000, 16.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.6080000E+03
convergence: {deltae: -1.762E-08, res2: 1.038E-06, residm: 6.530E-05, diffor: null, }
etotal : -1.12948863E+00
entropy : 0.00000000E+00
fermie : 0.00000000E+00
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 4.5302E-01, 5.0000E-01, 5.0000E-01, H]
- [ 5.4698E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.78660662E-02, 1.01987532E-08, 1.01987543E-08, ]
- [ -5.78660662E-02, -1.01987532E-08, -1.01987543E-08, ]
force_length_stats: {min: 5.78660662E-02, max: 5.78660662E-02, mean: 5.78660662E-02, }
...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.15430099210172E+00 7.99999988654114E+00 7.99999988654114E+00
9.84569900789828E+00 8.00000011345886E+00 8.00000011345886E+00
Reduced coordinates (xred)
4.53016721783429E-01 4.99999992908821E-01 4.99999992908821E-01
5.46983278216571E-01 5.00000007091179E-01 5.00000007091179E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.78661E-02 3.34090E-02 (free atoms)
5.78660661506575E-02 1.01987531644984E-08 1.01987542513247E-08
-5.78660661506575E-02 -1.01987531644984E-08 -1.01987542513247E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.04158919071183E+00 -1.63180050631974E-07 -1.63180068021195E-07
1.04158919071183E+00 1.63180050631974E-07 1.63180068021195E-07
Total energy (etotal) [Ha]= -1.12948862778802E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.97491E-02
Relative =-4.50375E-02
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 0, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-04, }
...
iter Etot(hartree) deltaE(h) grdnorm vres2 diffor maxfor
ETOT 1 -1.1309062782821 -1.131E+00 1.131E-01 2.962E-01 0.000E+00 0.000E+00
ETOT 2 -1.1340499853659 -3.144E-03 2.731E-02 5.640E-02 0.000E+00 0.000E+00
ETOT 3 -1.1343018277450 -2.518E-04 4.916E-03 6.781E-04 0.000E+00 0.000E+00
ETOT 4 -1.1343042817068 -2.454E-06 8.176E-04 6.294E-05 0.000E+00 0.000E+00
ETOT 5 -1.1343043993289 -1.176E-07 1.512E-04 2.559E-06 0.000E+00 0.000E+00
ETOT 6 -1.1343044029545 -3.626E-09 2.996E-05 2.048E-07 0.000E+00 0.000E+00
At SCF step 6 max grdnorm= 3.00E-05 < tolwfr= 1.00E-04 =>converged.
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 17.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 16.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 17.50000, 16.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4800000E+03
convergence: {deltae: -3.626E-09, res2: 2.048E-07, residm: 2.996E-05, diffor: null, }
etotal : -1.13430440E+00
entropy : 0.00000000E+00
fermie : 0.00000000E+00
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 4.5440E-01, 5.0000E-01, 5.0000E-01, H]
- [ 5.4560E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.17492071E-02, 1.07264821E-07, 1.07264819E-07, ]
- [ -4.17492071E-02, -1.07264821E-07, -1.07264819E-07, ]
force_length_stats: {min: 4.17492071E-02, max: 4.17492071E-02, mean: 4.17492071E-02, }
...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
7.95191863920564E+00 7.99999989520445E+00 7.99999989520445E+00
9.54808136079436E+00 8.00000010479555E+00 8.00000010479555E+00
Reduced coordinates (xred)
4.54395350811751E-01 4.99999993450278E-01 4.99999993450278E-01
5.45604649188249E-01 5.00000006549722E-01 5.00000006549722E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.17492E-02 2.41039E-02 (free atoms)
4.17492070538789E-02 1.07264820975494E-07 1.07264818972702E-07
-4.17492070538789E-02 -1.07264820975494E-07 -1.07264818972703E-07
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-7.30611123442880E-01 -1.71623713560791E-06 -1.71623710356323E-06
7.30611123442880E-01 1.71623713560791E-06 1.71623710356325E-06
Total energy (etotal) [Ha]= -1.13430440295446E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.81578E-03
Relative =-4.25461E-03
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 0, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-04, }
...
iter Etot(hartree) deltaE(h) grdnorm vres2 diffor maxfor
ETOT 1 -1.1323861206070 -1.132E+00 1.319E-01 4.308E-01 0.000E+00 0.000E+00
ETOT 2 -1.1370078461703 -4.622E-03 3.176E-02 8.243E-02 0.000E+00 0.000E+00
ETOT 3 -1.1373713546751 -3.635E-04 5.413E-03 9.838E-04 0.000E+00 0.000E+00
ETOT 4 -1.1373745739639 -3.219E-06 8.735E-04 9.553E-05 0.000E+00 0.000E+00
ETOT 5 -1.1373747356091 -1.616E-07 1.743E-04 3.193E-06 0.000E+00 0.000E+00
ETOT 6 -1.1373747406605 -5.051E-09 3.529E-05 2.877E-07 0.000E+00 0.000E+00
At SCF step 6 max grdnorm= 3.53E-05 < tolwfr= 1.00E-04 =>converged.
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 17.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 16.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 17.50000, 16.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4800000E+03
convergence: {deltae: -5.051E-09, res2: 2.877E-07, residm: 3.529E-05, diffor: null, }
etotal : -1.13737474E+00
entropy : 0.00000000E+00
fermie : 0.00000000E+00
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 4.5763E-01, 5.0000E-01, 5.0000E-01, H]
- [ 5.4237E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.03276310E-02, -2.88030910E-08, -2.88030882E-08, ]
- [ -1.03276310E-02, 2.88030910E-08, 2.88030882E-08, ]
force_length_stats: {min: 1.03276310E-02, max: 1.03276310E-02, mean: 1.03276310E-02, }
...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.00860022437955E+00 8.00000025086962E+00 8.00000025086961E+00
9.49139977562045E+00 7.99999974913038E+00 7.99999974913039E+00
Reduced coordinates (xred)
4.57634298535974E-01 5.00000015679351E-01 5.00000015679351E-01
5.42365701464026E-01 4.99999984320649E-01 4.99999984320650E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.03276E-02 5.96266E-03 (free atoms)
1.03276309757568E-02 -2.88030910108708E-08 -2.88030881842905E-08
-1.03276309757568E-02 2.88030910108716E-08 2.88030881842905E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.80733542075744E-01 4.60849456173932E-07 4.60849410948647E-07
1.80733542075744E-01 -4.60849456173946E-07 -4.60849410948647E-07
Total energy (etotal) [Ha]= -1.13737474066053E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.07034E-03
Relative =-2.70314E-03
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
solver: {iscf: 0, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-04, }
...
iter Etot(hartree) deltaE(h) grdnorm vres2 diffor maxfor
ETOT 1 -1.1369538058820 -1.137E+00 4.518E-02 5.152E-02 0.000E+00 0.000E+00
ETOT 2 -1.1374847122382 -5.309E-04 1.065E-02 7.360E-03 0.000E+00 0.000E+00
ETOT 3 -1.1375230413010 -3.833E-05 1.589E-03 1.322E-04 0.000E+00 0.000E+00
ETOT 4 -1.1375233960391 -3.547E-07 3.877E-04 6.110E-06 0.000E+00 0.000E+00
ETOT 5 -1.1375234120812 -1.604E-08 5.795E-05 3.779E-07 0.000E+00 0.000E+00
At SCF step 5 max grdnorm= 5.80E-05 < tolwfr= 1.00E-04 =>converged.
--- !ResultsGS
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 17.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 16.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 17.50000, 16.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4800000E+03
convergence: {deltae: -1.604E-08, res2: 3.779E-07, residm: 5.795E-05, diffor: null, }
etotal : -1.13752341E+00
entropy : 0.00000000E+00
fermie : 0.00000000E+00
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 4.5870E-01, 5.0000E-01, 5.0000E-01, H]
- [ 5.4130E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.50954819E-03, -4.85159189E-08, -4.85159176E-08, ]
- [ 2.50954819E-03, 4.85159189E-08, 4.85159176E-08, ]
force_length_stats: {min: 2.50954819E-03, max: 2.50954819E-03, mean: 2.50954819E-03, }
...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.02723030497478E+00 8.00000029424366E+00 8.00000029424366E+00
9.47276969502522E+00 7.99999970575633E+00 7.99999970575634E+00
Reduced coordinates (xred)
4.58698874569987E-01 5.00000018390229E-01 5.00000018390229E-01
5.41301125430013E-01 4.99999981609771E-01 4.99999981609771E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.50955E-03 1.44889E-03 (free atoms)
-2.50954819328792E-03 -4.85159189116514E-08 -4.85159175908297E-08
2.50954819328792E-03 4.85159189116522E-08 4.85159175908305E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.39170933825386E-02 7.76254702586422E-07 7.76254681453275E-07
-4.39170933825386E-02 -7.76254702586436E-07 -7.76254681453289E-07
Total energy (etotal) [Ha]= -1.13752341208122E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.48671E-04
Relative =-1.30706E-04
--- Iteration: ( 6/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
solver: {iscf: 0, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-04, }
...
iter Etot(hartree) deltaE(h) grdnorm vres2 diffor maxfor
ETOT 1 -1.1375100928349 -1.138E+00 8.989E-03 2.036E-03 0.000E+00 0.000E+00
ETOT 2 -1.1375307801283 -2.069E-05 2.086E-03 2.514E-04 0.000E+00 0.000E+00
ETOT 3 -1.1375322118715 -1.432E-06 3.010E-04 5.291E-06 0.000E+00 0.000E+00
ETOT 4 -1.1375322277578 -1.589E-08 8.129E-05 1.865E-07 0.000E+00 0.000E+00
At SCF step 4 max grdnorm= 8.13E-05 < tolwfr= 1.00E-04 =>converged.
--- !ResultsGS
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 17.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 16.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 17.50000, 16.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4800000E+03
convergence: {deltae: -1.589E-08, res2: 1.865E-07, residm: 8.129E-05, diffor: null, }
etotal : -1.13753223E+00
entropy : 0.00000000E+00
fermie : 0.00000000E+00
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 4.5849E-01, 5.0000E-01, 5.0000E-01, H]
- [ 5.4151E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: # hartree/bohr
- [ 8.34105229E-05, -6.13084218E-09, -6.13083894E-09, ]
- [ -8.34105229E-05, 6.13084218E-09, 6.13083894E-09, ]
force_length_stats: {min: 8.34105233E-05, max: 8.34105233E-05, mean: 8.34105233E-05, }
...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.02358829885451E+00 8.00000024110220E+00 8.00000024110219E+00
9.47641170114549E+00 7.99999975889780E+00 7.99999975889781E+00
Reduced coordinates (xred)
4.58490759934543E-01 5.00000015068887E-01 5.00000015068887E-01
5.41509240065457E-01 4.99999984931113E-01 4.99999984931113E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.34105E-05 4.81571E-05 (free atoms)
8.34105228690366E-05 -6.13084217901078E-09 -6.13083894234711E-09
-8.34105228690366E-05 6.13084217901078E-09 6.13083894234627E-09
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.45968415020814E-03 9.80934748641724E-08 9.80934230775538E-08
1.45968415020814E-03 -9.80934748641724E-08 -9.80934230775403E-08
Total energy (etotal) [Ha]= -1.13753222775777E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.81568E-06
Relative =-7.74986E-06
--- Iteration: ( 7/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
solver: {iscf: 0, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-04, }
...
iter Etot(hartree) deltaE(h) grdnorm vres2 diffor maxfor
ETOT 1 -1.1375322153693 -1.138E+00 2.881E-04 2.099E-06 0.000E+00 0.000E+00
ETOT 2 -1.1375322366878 -2.132E-08 6.721E-05 2.719E-07 0.000E+00 0.000E+00
At SCF step 2 max grdnorm= 6.72E-05 < tolwfr= 1.00E-04 =>converged.
--- !ResultsGS
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 17.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 16.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 17.50000, 16.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4800000E+03
convergence: {deltae: -2.132E-08, res2: 2.719E-07, residm: 6.721E-05, diffor: null, }
etotal : -1.13753224E+00
entropy : 0.00000000E+00
fermie : 0.00000000E+00
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 4.5850E-01, 5.0000E-01, 5.0000E-01, H]
- [ 5.4150E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: # hartree/bohr
- [ -7.53209211E-07, -9.30324053E-09, -9.30324298E-09, ]
- [ 7.53209211E-07, 9.30324053E-09, 9.30324298E-09, ]
force_length_stats: {min: 7.53324111E-07, max: 7.53324111E-07, mean: 7.53324111E-07, }
...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.02370545522600E+00 8.00000023531737E+00 8.00000023531737E+00
9.47629454477400E+00 7.99999976468263E+00 7.99999976468263E+00
Reduced coordinates (xred)
4.58497454584343E-01 5.00000014707336E-01 5.00000014707335E-01
5.41502545415657E-01 4.99999985292664E-01 4.99999985292664E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.53209E-07 4.34932E-07 (free atoms)
-7.53209211471325E-07 -9.30324053255668E-09 -9.30324298054796E-09
7.53209211471325E-07 9.30324053255752E-09 9.30324298054712E-09
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.31811612007482E-05 1.48851848520907E-07 1.48851887688767E-07
-1.31811612007482E-05 -1.48851848520920E-07 -1.48851887688754E-07
Total energy (etotal) [Ha]= -1.13753223668775E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.92999E-09
Relative =-7.85031E-09
At Broyd/MD step 7, gradients are converged :
max grad (force/stress) = 7.5321E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
reduced coordinates (array xred) for 2 atoms
0.458497454584 0.500000014707 0.500000014707
0.541502545416 0.499999985293 0.499999985293
rms dE/dt= 7.3356E-05; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000031651345 -0.000083395867 -0.000083395867
2 -0.000058013667 -0.000083693571 -0.000083693571
cartesian coordinates (angstrom) at end:
1 4.24596205534485 4.23341779324459 4.23341779324459
2 5.01463909498015 4.23341754419541 4.23341754419541
cartesian forces (hartree/bohr) at end:
1 -0.00000075320921 -0.00000000930324 -0.00000000930324
2 0.00000075320921 0.00000000930324 0.00000000930324
frms,max,avg= 4.3493188E-07 7.5320921E-07 2.562E-06 5.222E-06 5.222E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00003873157167 -0.00000047839182 -0.00000047839195
2 0.00003873157167 0.00000047839182 0.00000047839195
frms,max,avg= 2.2365095E-05 3.8731572E-05 1.317E-04 2.685E-04 2.685E-04 e/A
length scales= 17.000000000000 16.000000000000 16.000000000000 bohr
= 8.996012546030 8.466835337440 8.466835337440 angstroms
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= -0.00581
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37230
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 7, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.07696772694977E+00
hartree : 1.27853318441885E+00
xc : -6.44301288543585E-01
'Ion-ion energy' : 6.88425933524716E-01
psp_core : 0.00000000000000E+00
local_psp : -3.53715779452274E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.13753223817299E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, itime: 7, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -7.44613783660291E-01
'Ion-ion energy' : 6.88425933524716E-01
psp_core : 0.00000000000000E+00
xc_dc : -1.08136042793054E+00
total_energy_dc : -1.13754827806611E+00
...
rms coord change= 6.9806E-03 atom, delta coord (reduced):
1 -0.012090780710 0.000000014707 0.000000014707
2 0.012090780710 -0.000000014707 -0.000000014707
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.7000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr
amu 1.00794000E+00
ecut 1.00000000E+01 Hartree
etotal -1.1375322367E+00
fcart -7.5320921147E-07 -9.3032405326E-09 -9.3032429805E-09
7.5320921147E-07 9.3032405326E-09 9.3032429805E-09
- fftalg 312
icoulomb 1
ionmov 2
iscf 0
istwfk 1
kptopt 0
natom 2
nband 1
ngfft 20 20 20
nkpt 1
nscforder 14
nstep 20
nsym 1
ntime 20
ntypat 1
nwfshist 6
occ 2.000000
optforces 1
optstress 0
prtden 0
prteig 0
prtwf 0
rprim 1.0294117647E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 1
strten 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
tolwfr 1.00000000E-04
typat 1 1
usewvl 1
wvl_nprccg 5
xangst 4.2459620553E+00 4.2334177932E+00 4.2334177932E+00
5.0146390950E+00 4.2334175442E+00 4.2334175442E+00
xcart 8.0237054552E+00 8.0000002353E+00 8.0000002353E+00
9.4762945448E+00 7.9999997647E+00 7.9999997647E+00
xred 4.5849745458E-01 5.0000001471E-01 5.0000001471E-01
5.4150254542E-01 4.9999998529E-01 4.9999998529E-01
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
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
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] Daubechies wavelets as a basis set for density functional pseudopotential calculations.
- L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S.A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman et R. Schneider,
- J. Chem. Phys. 129, 014109 (2008).
- Comment: to be cited in case BigDFT project is used, i.e. usewvl=1.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#genovese2008
-
- [2] 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
-
- [3] 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 .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] 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:
-
- [5] 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= 12.3 wall= 12.3
================================================================================
Calculation completed.
.Delivered 45 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 12.3 wall= 12.3
Reference in New Issue View Git Blame Copy Permalink