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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 19h13 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t97/t97.abi
- output file -> t97.abo
- root for input files -> t97i
- root for output files -> t97o
Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 3 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 48 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 2
mpw = 4744 nfft = 110592 nkpt = 2
================================================================================
P This job should need less than 35.074 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.726 Mbytes ; DEN or POT disk file : 0.846 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 1.2000000000E+01 1.2000000000E+01 Bohr
amu 3.99480000E+01
diemac 4.00000000E+00
dilatmx 1.05000000E+00
ecut 3.40000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
ionmov 3
ixc 11
kpt 0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 2 2 -2 -2 2 2 2 -2 2
kptrlen 2.40000000E+01
P mkmem 2
natom 1
nband 5
ngfft 48 48 48
nkpt 2
nstep 20
nsym 48
ntime 5
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optcell 1
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk -5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe 1.00000000E-06 Hartree
tolmxf 1.00000000E-04
typat 1
vdw_tol_3bt 1.00000000E-10
vdw_xc 6
wtk 0.25000 0.75000
znucl 18.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4744, }
cutoff_energies: {ecut: 34.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 1, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 6.0000000 6.0000000 G(1)= -0.0833333 0.0833333 0.0833333
R(2)= 6.0000000 0.0000000 6.0000000 G(2)= 0.0833333 -0.0833333 0.0833333
R(3)= 6.0000000 6.0000000 0.0000000 G(3)= 0.0833333 0.0833333 -0.0833333
Unit cell volume ucvol= 4.3200000E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 37.485 => boxcut(ratio)= 2.05249
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/18ar.revpbe
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/18ar.revpbe
- Ar APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 18.00000 8.00000 20100419 znucl, zion, pspdat
6 7 1 1 800 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.018841 amesh (Hamman grid)
pspatm : epsatm= 16.71504544
--- l ekb(1:nproj) -->
0 1.363104
pspatm: atomic psp has been read and splines computed
1.33720364E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 4738.000 4737.999
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: (1/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -21.231412294482 -2.123E+01 8.853E-03 6.590E+01
ETOT 2 -21.233116286353 -1.704E-03 3.208E-08 2.589E+00
ETOT 3 -21.233171215929 -5.493E-05 2.480E-06 1.794E-01
ETOT 4 -21.233171260111 -4.418E-08 1.063E-07 2.856E-02
ETOT 5 -21.233173771082 -2.511E-06 6.174E-08 3.652E-04
ETOT 6 -21.233173787357 -1.627E-08 4.073E-10 1.477E-05
ETOT 7 -21.233173787543 -1.867E-10 1.129E-11 1.245E-07
At SCF step 7, etot is converged :
for the second time, diff in etot= 1.867E-10 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10092435E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.10092435E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.10092435E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 6.0000000, 6.0000000, ]
- [ 6.0000000, 0.0000000, 6.0000000, ]
- [ 6.0000000, 6.0000000, 0.0000000, ]
lattice_lengths: [ 8.48528, 8.48528, 8.48528, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.3200000E+02
convergence: {deltae: -1.867E-10, res2: 1.245E-07, residm: 1.129E-11, diffor: null, }
etotal : -2.12331738E+01
entropy : 0.00000000E+00
fermie : -2.96295575E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.10092435E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.10092435E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.10092435E-05, ]
pressure_GPa: -3.2390E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ar]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 6.13511515
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
1.20000000000000E+01 1.20000000000000E+01 1.20000000000000E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 6.00000000000000E+00 6.00000000000000E+00
6.00000000000000E+00 0.00000000000000E+00 6.00000000000000E+00
6.00000000000000E+00 6.00000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 4.32000000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
8.48528137423857E+00 8.48528137423857E+00 8.48528137423857E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.10092434509243E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.10092434509247E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.10092434509243E-05
Total energy (etotal) [Ha]= -2.12331737875434E+01
--- Iteration: (2/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -21.233174917181 -2.123E+01 2.783E-12 4.834E-02
ETOT 2 -21.233178029035 -3.112E-06 4.137E-12 6.197E-03
ETOT 3 -21.233178499516 -4.705E-07 9.267E-09 2.543E-04
ETOT 4 -21.233178503272 -3.756E-09 3.189E-10 5.766E-06
At SCF step 4, etot is converged :
for the second time, diff in etot= 3.756E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12280410E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12280410E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12280410E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.9980183, 5.9980183, ]
- [ 5.9980183, 0.0000000, 5.9980183, ]
- [ 5.9980183, 5.9980183, 0.0000000, ]
lattice_lengths: [ 8.48248, 8.48248, 8.48248, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.3157210E+02
convergence: {deltae: -3.756E-09, res2: 5.766E-06, residm: 3.189E-10, diffor: null, }
etotal : -2.12331785E+01
entropy : 0.00000000E+00
fermie : -2.96193347E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12280410E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.12280410E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.12280410E-05, ]
pressure_GPa: -3.3034E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ar]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 6.13314969
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
1.19960366723577E+01 1.19960366723577E+01 1.19960366723577E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.99801833617883E+00 5.99801833617883E+00
5.99801833617883E+00 0.00000000000000E+00 5.99801833617883E+00
5.99801833617883E+00 5.99801833617883E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 4.31572101970758E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
8.48247887838661E+00 8.48247887838661E+00 8.48247887838661E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.12280409725247E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.12280409725248E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.12280409725250E-05
Total energy (etotal) [Ha]= -2.12331785032718E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.71573E-06
Relative =-2.22092E-07
--- Iteration: (3/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -21.233177425699 -2.123E+01 5.079E-12 1.102E-01
ETOT 2 -21.233184524882 -7.099E-06 9.504E-12 1.415E-02
ETOT 3 -21.233185602219 -1.077E-06 2.125E-08 5.746E-04
ETOT 4 -21.233185610674 -8.454E-09 7.201E-10 1.308E-05
ETOT 5 -21.233185612128 -1.455E-09 3.641E-11 4.164E-07
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.455E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.11034625E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.11034625E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.11034625E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.9950458, 5.9950458, ]
- [ 5.9950458, 0.0000000, 5.9950458, ]
- [ 5.9950458, 5.9950458, 0.0000000, ]
lattice_lengths: [ 8.47828, 8.47828, 8.47828, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.3093078E+02
convergence: {deltae: -1.455E-09, res2: 4.164E-07, residm: 3.641E-11, diffor: null, }
etotal : -2.12331856E+01
entropy : 0.00000000E+00
fermie : -2.96072821E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.11034625E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.11034625E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.11034625E-05, ]
pressure_GPa: -3.2668E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ar]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 6.13029657
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
1.19900916808942E+01 1.19900916808942E+01 1.19900916808942E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.99504584044709E+00 5.99504584044709E+00
5.99504584044709E+00 0.00000000000000E+00 5.99504584044709E+00
5.99504584044709E+00 5.99504584044709E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 4.30930784866471E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
8.47827513460868E+00 8.47827513460868E+00 8.47827513460868E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.11034624509678E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.11034624509678E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.11034624509679E-05
Total energy (etotal) [Ha]= -2.12331856121283E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.10886E-06
Relative =-3.34799E-07
--- Iteration: (4/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -21.233178321750 -2.123E+01 4.179E-10 2.440E-01
ETOT 2 -21.233193989941 -1.567E-05 2.053E-11 3.121E-02
ETOT 3 -21.233196353886 -2.364E-06 4.684E-08 1.280E-03
ETOT 4 -21.233196373002 -1.912E-08 1.619E-09 2.929E-05
ETOT 5 -21.233196376261 -3.259E-09 8.128E-11 9.151E-07
At SCF step 5, etot is converged :
for the second time, diff in etot= 3.259E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12579654E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12579654E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12579654E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.9905871, 5.9905871, ]
- [ 5.9905871, 0.0000000, 5.9905871, ]
- [ 5.9905871, 5.9905871, 0.0000000, ]
lattice_lengths: [ 8.47197, 8.47197, 8.47197, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.2997000E+02
convergence: {deltae: -3.259E-09, res2: 9.151E-07, residm: 8.128E-11, diffor: null, }
etotal : -2.12331964E+01
entropy : 0.00000000E+00
fermie : -2.95869256E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12579654E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.12579654E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.12579654E-05, ]
pressure_GPa: -3.3122E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ar]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 6.12594702
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
1.19811741936989E+01 1.19811741936989E+01 1.19811741936989E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.99058709684947E+00 5.99058709684947E+00
5.99058709684947E+00 0.00000000000000E+00 5.99058709684947E+00
5.99058709684947E+00 5.99058709684947E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 4.29970000950314E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
8.47196951894179E+00 8.47196951894179E+00 8.47196951894179E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.12579653700114E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.12579653700110E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.12579653700108E-05
Total energy (etotal) [Ha]= -2.12331963762612E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.07641E-05
Relative =-5.06948E-07
--- Iteration: (5/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -21.233172339333 -2.123E+01 5.268E-08 5.487E-01
ETOT 2 -21.233207493722 -3.515E-05 4.554E-11 7.003E-02
ETOT 3 -21.233212790771 -5.297E-06 1.055E-07 2.867E-03
ETOT 4 -21.233212833956 -4.319E-08 3.655E-09 6.637E-05
ETOT 5 -21.233212841315 -7.359E-09 1.828E-10 1.993E-06
At SCF step 5, etot is converged :
for the second time, diff in etot= 7.359E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.15695028E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.15695028E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.15695028E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.9838990, 5.9838990, ]
- [ 5.9838990, 0.0000000, 5.9838990, ]
- [ 5.9838990, 5.9838990, 0.0000000, ]
lattice_lengths: [ 8.46251, 8.46251, 8.46251, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.2853150E+02
convergence: {deltae: -7.359E-09, res2: 1.993E-06, residm: 1.828E-10, diffor: null, }
etotal : -2.12332128E+01
entropy : 0.00000000E+00
fermie : -2.95562556E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.15695028E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.15695028E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.15695028E-05, ]
pressure_GPa: -3.4039E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ar]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 6.11940595
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
1.19677979629061E+01 1.19677979629061E+01 1.19677979629061E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.98389898145306E+00 5.98389898145306E+00
5.98389898145306E+00 0.00000000000000E+00 5.98389898145306E+00
5.98389898145306E+00 5.98389898145306E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 4.28531504386451E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
8.46251109544146E+00 8.46251109544146E+00 8.46251109544146E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.15695028434199E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.15695028434196E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.15695028434191E-05
Total energy (etotal) [Ha]= -2.12332128413154E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.64651E-05
Relative =-7.75439E-07
fconv : WARNING -
ntime= 5 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 1.1570E-03 > tolmxf= 1.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.827E-12; max= 18.278E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.967797962906 11.967797962906 11.967797962906 bohr
= 6.333085918980 6.333085918980 6.333085918980 angstroms
Fermi (or HOMO) energy (hartree) = -0.29556 Average Vxc (hartree)= -0.18250
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.80147 -0.30150 -0.29556 -0.29556 0.04706
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.50639275794946E+00
hartree : 6.96103695547447E+00
xc : -3.63051234659396E+00
Ewald energy : -1.22591964558880E+01
psp_core : 3.12043250389126E-01
local_psp : -2.09918083467531E+01
non_local_psp : 8.70274138073433E-01
VdWaals_dft_d : -1.44279396694276E-03
total_energy : -2.12332128413154E+01
total_energy_eV : -5.77785105206115E+02
band_energy : -3.40241075997208E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.15695028E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.15695028E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.15695028E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.4039E-01 GPa]
- sigma(1 1)= 3.40386468E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.40386468E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.40386468E-01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.1967797963E+01 1.1967797963E+01 1.1967797963E+01 Bohr
amu 3.99480000E+01
diemac 4.00000000E+00
dilatmx 1.05000000E+00
ecut 3.40000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -2.1233212841E+01
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ionmov 3
ixc 11
kpt 0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 2 2 -2 -2 2 2 2 -2 2
kptrlen 2.40000000E+01
P mkmem 2
natom 1
nband 5
ngfft 48 48 48
nkpt 2
nstep 20
nsym 48
ntime 5
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optcell 1
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk -5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
strten 1.1569502843E-05 1.1569502843E-05 1.1569502843E-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
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe 1.00000000E-06 Hartree
tolmxf 1.00000000E-04
typat 1
vdw_tol_3bt 1.00000000E-10
vdw_xc 6
wtk 0.25000 0.75000
znucl 18.00000
================================================================================
- 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] 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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [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= 4.0 wall= 4.1
================================================================================
Calculation completed.
.Delivered 5 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.0 wall= 4.1
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