scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v2/Refs/t40.abo

818 lines
41 KiB
Plaintext
Raw Permalink Blame History

.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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t40/t40.abi
- output file -> t40.abo
- root for input files -> t40i
- root for output files -> t40o
DATASET 1 : space group Pm m 2 (# 25); 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 = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 1
mpw = 562 nfft = 18432 nkpt = 1
================================================================================
P This job should need less than 7.233 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.071 Mbytes ; DEN or POT disk file : 0.143 Mbytes.
================================================================================
DATASET 2 : space group Pm m 2 (# 25); 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 = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 1
mpw = 562 nfft = 18432 nkpt = 1
================================================================================
P This job should need less than 7.233 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.071 Mbytes ; DEN or POT disk file : 0.143 Mbytes.
================================================================================
DATASET 3 : space group Pm m 2 (# 25); 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 = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 1
mpw = 562 nfft = 18432 nkpt = 1
================================================================================
P This job should need less than 7.233 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.071 Mbytes ; DEN or POT disk file : 0.143 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 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
amu 1.59994000E+01
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 1.40000000E+01 Hartree
- fftalg 512
getwfk -1
istwfk 2
ixc 11
jdtset 1 2 3
kptopt 0
P mkmem 1
natom 2
nband 8
ndtset 3
ngfft 24 24 32
nkpt 1
nsym 4
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
occopt 4
optforces 1
spgroup 25
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
toldff 1.00000000E-08
tsmear 4.00000000E-02 Hartree
typat 1 1
xangst1 0.0000000000E+00 0.0000000000E+00 5.5007970833E-01
0.0000000000E+00 0.0000000000E+00 -5.5034429693E-01
xangst2 0.0000000000E+00 0.0000000000E+00 5.5034429693E-01
0.0000000000E+00 0.0000000000E+00 -5.5034429693E-01
xangst3 0.0000000000E+00 0.0000000000E+00 5.5060888554E-01
0.0000000000E+00 0.0000000000E+00 -5.5034429693E-01
xcart1 0.0000000000E+00 0.0000000000E+00 1.0395000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0400000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 1.0400000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0400000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 1.0405000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0400000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 1.1550000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1555555556E-01
xred2 0.0000000000E+00 0.0000000000E+00 1.1555555556E-01
0.0000000000E+00 0.0000000000E+00 -1.1555555556E-01
xred3 0.0000000000E+00 0.0000000000E+00 1.1561111111E-01
0.0000000000E+00 0.0000000000E+00 -1.1555555556E-01
znucl 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== 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: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 562, }
cutoff_energies: {ecut: 14.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, 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)= 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 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 4.4100000E+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= 24 24 32
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03556
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
- 8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
pspatm : epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
3.78605374E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1123.000 1123.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -31.857466165400 -3.186E+01 1.215E-02 3.593E+02 8.069E-01 8.069E-01
ETOT 2 -32.274667545417 -4.172E-01 4.911E-04 2.939E+01 1.054E-01 7.015E-01
ETOT 3 -32.278828681093 -4.161E-03 9.284E-05 1.425E+01 2.835E-02 6.731E-01
ETOT 4 -32.279878663024 -1.050E-03 6.903E-05 3.322E+00 3.778E-02 6.354E-01
ETOT 5 -32.280047849278 -1.692E-04 1.919E-05 4.420E-01 1.602E-02 6.193E-01
ETOT 6 -32.280082951341 -3.510E-05 1.597E-06 4.405E-02 7.782E-03 6.271E-01
ETOT 7 -32.280083203581 -2.522E-07 6.531E-08 2.439E-03 1.839E-03 6.290E-01
ETOT 8 -32.280084191730 -9.881E-07 1.194E-08 1.586E-04 3.151E-04 6.286E-01
ETOT 9 -32.280084233165 -4.144E-08 1.428E-09 8.946E-06 2.680E-04 6.284E-01
ETOT 10 -32.280084236342 -3.177E-09 2.346E-10 1.130E-06 9.770E-05 6.283E-01
ETOT 11 -32.280084236395 -5.237E-11 8.597E-12 8.268E-08 1.581E-05 6.283E-01
ETOT 12 -32.280084236410 -1.496E-11 7.268E-13 1.172E-09 5.000E-06 6.283E-01
ETOT 13 -32.280084236411 -1.350E-12 1.118E-14 1.590E-10 1.573E-07 6.283E-01
ETOT 14 -32.280084236410 8.100E-13 1.450E-15 5.666E-11 2.342E-07 6.283E-01
ETOT 15 -32.280084236410 -3.766E-13 1.456E-15 8.639E-13 2.503E-07 6.283E-01
ETOT 16 -32.280084236410 2.700E-13 1.397E-17 1.796E-13 1.332E-08 6.283E-01
ETOT 17 -32.280084236411 -1.187E-12 3.668E-18 8.988E-15 1.518E-11 6.283E-01
ETOT 18 -32.280084236410 1.727E-12 8.662E-20 2.663E-15 7.087E-10 6.283E-01
At SCF step 18, forces are converged :
for the second time, max diff in force= 7.087E-10 < toldff= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.50189248E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.50189248E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.66909433E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4100000E+02
convergence: {deltae: 1.727E-12, res2: 2.663E-15, residm: 8.662E-20, diffor: 7.087E-10, }
etotal : -3.22800842E+01
entropy : 0.00000000E+00
fermie : -1.77603263E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.50189248E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.50189248E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.66909433E-04, ]
pressure_GPa: -7.8169E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1550E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1556E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 6.28267393E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.28267393E-01, ]
force_length_stats: {min: 6.28267393E-01, max: 6.28267393E-01, mean: 6.28267393E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 7.20207566
2 2.00000 7.20331290
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.050E-21; max= 86.615E-21
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115500000000
0.000000000000 0.000000000000 -0.115555555556
rms dE/dt= 3.2646E+00; max dE/dt= 5.6545E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -5.654353572091
2 0.000000000000 0.000000000000 5.654459503730
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.55007970832930
2 0.00000000000000 0.00000000000000 -0.55034429693360
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.62826739310117
2 -0.00000000000000 -0.00000000000000 -0.62826739310117
frms,max,avg= 3.6273035E-01 6.2826739E-01 0.000E+00 0.000E+00 -5.885E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 32.30680558966240
2 -0.00000000000000 -0.00000000000000 -32.30680558966240
frms,max,avg= 1.8652343E+01 3.2306806E+01 0.000E+00 0.000E+00 -3.026E-04 e/A
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
= 3.704240460130 3.704240460130 4.762594877310 angstroms
prteigrs : about to open file t40o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.01776 Average Vxc (hartree)= -0.19245
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.22957 -0.64183 -0.37709 -0.37709 -0.37685 -0.02138 -0.02138 0.05837
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 0.99753 0.99753 0.00494
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.01360302460166E+01
hartree : 1.83302322665937E+01
xc : -8.28537508610878E+00
Ewald energy : -8.65898073050016E+00
psp_core : 8.58515587544275E-02
local_psp : -5.85385061266876E+01
non_local_psp : 4.67312046997723E+00
internal : -3.22576274019546E+01
'-kT*entropy' : -2.24568344550593E-02
total_energy : -3.22800842364097E+01
total_energy_eV : -8.78385763190078E+02
band_energy : -6.04724375051372E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.50189248E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.50189248E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.66909433E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.8169E+01 GPa]
- sigma(1 1)= 1.03029216E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.03029217E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.84474529E+01 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: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 562, }
cutoff_energies: {ecut: 14.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)= 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 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 4.4100000E+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= 24 24 32
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03556
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t40o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1123.000 1123.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -32.280396150479 -3.228E+01 3.681E-11 3.013E-03 6.289E-01 6.289E-01
ETOT 2 -32.280397924532 -1.774E-06 2.178E-12 2.570E-04 9.115E-04 6.280E-01
ETOT 3 -32.280398085403 -1.609E-07 6.265E-09 7.064E-05 4.347E-04 6.276E-01
ETOT 4 -32.280398113831 -2.843E-08 3.385E-09 7.303E-06 3.119E-04 6.273E-01
ETOT 5 -32.280398114753 -9.216E-10 1.601E-10 4.284E-07 4.377E-05 6.272E-01
ETOT 6 -32.280398114795 -4.218E-11 2.571E-12 7.000E-09 8.524E-06 6.273E-01
ETOT 7 -32.280398114798 -3.276E-12 9.111E-14 1.586E-09 9.305E-07 6.273E-01
ETOT 8 -32.280398114798 4.547E-13 1.004E-13 1.866E-11 2.432E-07 6.273E-01
ETOT 9 -32.280398114798 -7.745E-13 1.964E-16 6.456E-12 3.316E-08 6.273E-01
ETOT 10 -32.280398114798 2.416E-13 2.577E-16 7.603E-14 2.751E-08 6.273E-01
ETOT 11 -32.280398114798 -8.527E-14 7.576E-19 1.123E-14 4.343E-09 6.273E-01
ETOT 12 -32.280398114799 -1.201E-12 2.824E-19 2.190E-16 3.060E-09 6.273E-01
At SCF step 12, forces are converged :
for the second time, max diff in force= 3.060E-09 < toldff= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.50167425E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.50167425E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.69549371E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4100000E+02
convergence: {deltae: -1.201E-12, res2: 2.190E-16, residm: 2.824E-19, diffor: 3.060E-09, }
etotal : -3.22803981E+01
entropy : 0.00000000E+00
fermie : -1.78519192E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.50167425E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.50167425E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.69549371E-04, ]
pressure_GPa: -7.8190E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1556E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1556E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 6.27251488E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.27251488E-01, ]
force_length_stats: {min: 6.27251488E-01, max: 6.27251488E-01, mean: 6.27251488E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 7.20201659
2 2.00000 7.20201659
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.740E-21; max= 28.237E-20
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115555555556
0.000000000000 0.000000000000 -0.115555555556
rms dE/dt= 3.2593E+00; max dE/dt= 5.6453E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -5.645263389223
2 0.000000000000 0.000000000000 5.645263389194
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.55034429693360
2 0.00000000000000 0.00000000000000 -0.55034429693360
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.62725148768985
2 -0.00000000000000 -0.00000000000000 -0.62725148768985
frms,max,avg= 3.6214382E-01 6.2725149E-01 0.000E+00 0.000E+00 1.611E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 32.25456563740426
2 -0.00000000000000 -0.00000000000000 -32.25456563740426
frms,max,avg= 1.8622182E+01 3.2254566E+01 0.000E+00 0.000E+00 8.284E-11 e/A
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
= 3.704240460130 3.704240460130 4.762594877310 angstroms
prteigrs : about to open file t40o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.01785 Average Vxc (hartree)= -0.19245
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.22931 -0.64191 -0.37697 -0.37697 -0.37683 -0.02147 -0.02147 0.05837
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 0.99754 0.99754 0.00493
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.01345239593657E+01
hartree : 1.83271770288548E+01
xc : -8.28509339936463E+00
Ewald energy : -8.66297476558762E+00
psp_core : 8.58515587544275E-02
local_psp : -5.85307565830587E+01
non_local_psp : 4.67333008706104E+00
internal : -3.22579421139749E+01
'-kT*entropy' : -2.24560008244654E-02
total_energy : -3.22803981147994E+01
total_energy_eV : -8.78394304255427E+02
band_energy : -6.04651288153875E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.50167425E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.50167425E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.69549371E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.8190E+01 GPa]
- sigma(1 1)= 1.03022796E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.03022796E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.85251225E+01 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: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 562, }
cutoff_energies: {ecut: 14.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
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)= 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 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 4.4100000E+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= 24 24 32
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03556
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t40o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1123.000 1123.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -32.280709522934 -3.228E+01 3.687E-11 3.013E-03 6.279E-01 6.279E-01
ETOT 2 -32.280711297135 -1.774E-06 2.182E-12 2.573E-04 9.104E-04 6.270E-01
ETOT 3 -32.280711458234 -1.611E-07 6.269E-09 7.083E-05 4.340E-04 6.266E-01
ETOT 4 -32.280711486708 -2.847E-08 3.390E-09 7.333E-06 3.118E-04 6.263E-01
ETOT 5 -32.280711487630 -9.217E-10 1.601E-10 4.285E-07 4.373E-05 6.262E-01
ETOT 6 -32.280711487672 -4.184E-11 2.566E-12 7.004E-09 8.505E-06 6.262E-01
ETOT 7 -32.280711487674 -2.338E-12 9.081E-14 1.588E-09 9.315E-07 6.262E-01
ETOT 8 -32.280711487674 -2.771E-13 1.005E-13 1.869E-11 2.434E-07 6.262E-01
ETOT 9 -32.280711487676 -1.570E-12 1.982E-16 6.444E-12 3.347E-08 6.262E-01
ETOT 10 -32.280711487676 2.629E-13 2.577E-16 7.603E-14 2.723E-08 6.262E-01
ETOT 11 -32.280711487675 6.182E-13 7.538E-19 1.126E-14 4.338E-09 6.262E-01
ETOT 12 -32.280711487677 -1.592E-12 2.812E-19 2.134E-16 3.044E-09 6.262E-01
At SCF step 12, forces are converged :
for the second time, max diff in force= 3.044E-09 < toldff= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.50145619E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.50145619E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.72187232E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4100000E+02
convergence: {deltae: -1.592E-12, res2: 2.134E-16, residm: 2.812E-19, diffor: 3.044E-09, }
etotal : -3.22807115E+01
entropy : 0.00000000E+00
fermie : -1.79434314E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.50145619E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.50145619E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.72187232E-04, ]
pressure_GPa: -7.8212E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1561E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1556E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 6.26235047E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.26235047E-01, ]
force_length_stats: {min: 6.26235047E-01, max: 6.26235047E-01, mean: 6.26235047E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 7.20195747
2 2.00000 7.20072070
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.440E-21; max= 28.122E-20
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115611111111
0.000000000000 0.000000000000 -0.115555555556
rms dE/dt= 3.2540E+00; max dE/dt= 5.6361E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -5.636161104205
2 0.000000000000 0.000000000000 5.636069745304
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.55060888553789
2 0.00000000000000 0.00000000000000 -0.55034429693360
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.62623504719496
2 -0.00000000000000 -0.00000000000000 -0.62623504719496
frms,max,avg= 3.6155697E-01 6.2623505E-01 0.000E+00 0.000E+00 5.075E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 32.20229817004503
2 -0.00000000000000 -0.00000000000000 -32.20229817004503
frms,max,avg= 1.8592006E+01 3.2202298E+01 0.000E+00 0.000E+00 2.610E-04 e/A
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
= 3.704240460130 3.704240460130 4.762594877310 angstroms
prteigrs : about to open file t40o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.01794 Average Vxc (hartree)= -0.19246
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.22905 -0.64198 -0.37684 -0.37684 -0.37681 -0.02157 -0.02157 0.05836
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 0.99754 0.99754 0.00492
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.01330191435206E+01
hartree : 1.83241232751752E+01
xc : -8.28481193120838E+00
Ewald energy : -8.66696672592673E+00
psp_core : 8.58515587544275E-02
local_psp : -5.85230112965974E+01
non_local_psp : 4.67353964487486E+00
internal : -3.22582563314074E+01
'-kT*entropy' : -2.24551562692925E-02
total_energy : -3.22807114876767E+01
total_energy_eV : -8.78402831565083E+02
band_energy : -6.04578224042444E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.50145619E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.50145619E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.72187232E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.8212E+01 GPa]
- sigma(1 1)= 1.03016380E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.03016380E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.86027310E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
amu 1.59994000E+01
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 1.40000000E+01 Hartree
etotal1 -3.2280084236E+01
etotal2 -3.2280398115E+01
etotal3 -3.2280711488E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 6.2826739310E-01
-0.0000000000E+00 -0.0000000000E+00 -6.2826739310E-01
fcart2 -0.0000000000E+00 -0.0000000000E+00 6.2725148769E-01
-0.0000000000E+00 -0.0000000000E+00 -6.2725148769E-01
fcart3 -0.0000000000E+00 -0.0000000000E+00 6.2623504719E-01
-0.0000000000E+00 -0.0000000000E+00 -6.2623504719E-01
- fftalg 512
getwfk -1
istwfk 2
ixc 11
jdtset 1 2 3
kptopt 0
P mkmem 1
natom 2
nband 8
ndtset 3
ngfft 24 24 32
nkpt 1
nsym 4
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.997531
0.997531 0.004939
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 0.997536
0.997536 0.004928
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 0.997541
0.997541 0.004918
occopt 4
optforces 1
spgroup 25
strten1 3.5018924789E-03 3.5018924816E-03 9.6690943286E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 3.5016742478E-03 3.5016742476E-03 9.6954937134E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 3.5014561871E-03 3.5014561870E-03 9.7218723181E-04
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
toldff 1.00000000E-08
tsmear 4.00000000E-02 Hartree
typat 1 1
xangst1 0.0000000000E+00 0.0000000000E+00 5.5007970833E-01
0.0000000000E+00 0.0000000000E+00 -5.5034429693E-01
xangst2 0.0000000000E+00 0.0000000000E+00 5.5034429693E-01
0.0000000000E+00 0.0000000000E+00 -5.5034429693E-01
xangst3 0.0000000000E+00 0.0000000000E+00 5.5060888554E-01
0.0000000000E+00 0.0000000000E+00 -5.5034429693E-01
xcart1 0.0000000000E+00 0.0000000000E+00 1.0395000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0400000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 1.0400000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0400000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 1.0405000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0400000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 1.1550000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1555555556E-01
xred2 0.0000000000E+00 0.0000000000E+00 1.1555555556E-01
0.0000000000E+00 0.0000000000E+00 -1.1555555556E-01
xred3 0.0000000000E+00 0.0000000000E+00 1.1561111111E-01
0.0000000000E+00 0.0000000000E+00 -1.1555555556E-01
znucl 8.00000
================================================================================
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] 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 .
- 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
-
- [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= 1.3 wall= 1.6
================================================================================
Calculation completed.
.Delivered 10 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.3 wall= 1.6
Reference in New Issue View Git Blame Copy Permalink