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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_t72/t72.abi
- output file -> t72.abo
- root for input files -> t72i
- root for output files -> t72o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 4
mpw = 194 nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 1.796 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.049 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 0
- mband = 4 mffmem = 1 mkmem = 4
mpw = 194 nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 1.796 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.049 Mbytes ; DEN or POT disk file : 0.033 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 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
diemac 2.00000000E+00
ecut 6.00000000E+00 Hartree
- fftalg 512
fockoptmix 601
fockdownsampling1 1 1 1
fockdownsampling2 0 0 0
getwfk1 0
getwfk2 -1
istwfk1 2 0 0 0
istwfk2 1 0 0 0
ixc1 1
ixc2 40
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 2.16735300E+01
P mkmem 4
natom 2
nband 4
nbandhf 4
ndtset 2
ngfft 16 16 16
nkpt 4
nkpthf1 27
nkpthf2 1
nnsclohf1 0
nnsclohf2 4
nstep 36
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000
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
spgroup 227
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
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-12 Hartree
tolwfr1 1.00000000E-18
tolwfr2 0.00000000E+00
typat 1 1
usefock1 0
usefock2 1
wfmix 1.30000000E+00
wtk 0.03704 0.29630 0.22222 0.44444
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 194, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+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= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00850
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/14si.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/14si.pspgth
- Goedecker-Teter-Hutter Fri May 31 17:22:04 EDT 1996
- 14.00000 4.00000 960531 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4400000
cc1= -6.9136286; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4243338; h1s= 3.2081318; h2s= 2.5888808
rrp= 0.4853587; h1p= 2.6562230
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -4.40972757
--- l ekb(1:nproj) -->
0 0.868920 0.186986
1 0.169080
pspatm: atomic psp has been read and splines computed
-7.05556411E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 186.259 186.184
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 36, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.8589110390250 -7.859E+00 1.725E-02 3.552E+00
ETOT 2 -7.8673174600967 -8.406E-03 7.229E-08 9.241E-03
ETOT 3 -7.8673323286831 -1.487E-05 2.838E-08 3.991E-04
ETOT 4 -7.8673326447239 -3.160E-07 1.118E-09 4.937E-07
ETOT 5 -7.8673326453040 -5.801E-10 6.197E-13 2.649E-09
ETOT 6 -7.8673326453077 -3.658E-12 8.946E-15 4.976E-12
ETOT 7 -7.8673326453077 4.441E-15 1.332E-17 1.153E-15
ETOT 8 -7.8673326453077 4.441E-15 9.765E-19 4.884E-17
At SCF step 8 max residual= 9.77E-19 < tolwfr= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12690202E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12690202E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12690202E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: 4.441E-15, res2: 4.884E-17, residm: 9.765E-19, diffor: null, }
etotal : -7.86733265E+00
entropy : 0.00000000E+00
fermie : 2.66842625E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12690202E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.12690202E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.12690202E-04, ]
pressure_GPa: -3.3155E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 1.84823550
2 2.00000 1.84823550
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.609E-20; max= 97.652E-20
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35165088504101 1.35165088504101 1.35165088504101
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -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
2 -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= 10.217000000000 10.217000000000 10.217000000000 bohr
= 5.406603540164 5.406603540164 5.406603540164 angstroms
prteigrs : about to open file t72o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.26684 Average Vxc (hartree)= -0.33626
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 4, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17163 0.26684 0.26684 0.26684
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.10948160277195E+00
hartree : 5.58262528658663E-01
xc : -2.40661988704288E+00
Ewald energy : -8.43581958561899E+00
psp_core : -2.64619322653027E-01
local_psp : -2.25612450809793E+00
non_local_psp : 1.82810652667455E+00
total_energy : -7.86733264530766E+00
total_energy_eV : -2.14081008565776E+02
band_energy : 6.59179413151531E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12690202E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12690202E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12690202E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.3155E+00 GPa]
- sigma(1 1)= 3.31545965E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.31545965E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.31545965E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 194, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 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:
Hartree-Fock with mixing coefficient alpha=1
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+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= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00850
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/14si.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/14si.pspgth
- Goedecker-Teter-Hutter Fri May 31 17:22:04 EDT 1996
- 14.00000 4.00000 960531 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4400000
cc1= -6.9136286; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4243338; h1s= 3.2081318; h2s= 2.5888808
rrp= 0.4853587; h1p= 2.6562230
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -4.40972757
--- l ekb(1:nproj) -->
0 0.868920 0.186986
1 0.169080
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 186.259 186.184
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 36, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.6456712919878 -7.646E+00 5.323E-08 6.222E+00
ETOT 2 -7.6522339555880 -6.563E-03 1.194E-09 6.698E-02
ETOT 3 -7.6523240260809 -9.007E-05 1.797E-07 2.253E-04
ETOT 4 -7.6523241739139 -1.478E-07 3.611E-10 5.218E-08
Outer loop step 2 - inner step 4 - frozen Fock etot NOT converged :
diff in etot= 1.478E-07 > toldfe= 1.000E-12
ETOT 5 -7.4809853054840 1.713E-01 3.674E-06 4.535E-01
ETOT 6 -7.4814748793766 -4.896E-04 9.145E-07 5.010E-03
ETOT 7 -7.4814818864254 -7.007E-06 1.282E-08 1.656E-05
ETOT 8 -7.4814818965865 -1.016E-08 2.849E-11 1.020E-08
Outer loop step 3 - inner step 4 - frozen Fock etot NOT converged :
diff in etot= 1.016E-08 > toldfe= 1.000E-12
ETOT 9 -7.4876891174347 -6.207E-03 4.935E-07 3.827E-04
ETOT 10 -7.4876894431446 -3.257E-07 6.597E-10 7.862E-07
ETOT 11 -7.4876894440802 -9.356E-10 1.618E-12 9.405E-09
ETOT 12 -7.4876894440880 -7.862E-12 1.255E-14 2.121E-11
Outer loop step 4 - inner step 4 - frozen Fock etot NOT converged :
diff in etot= 7.862E-12 > toldfe= 1.000E-12
ETOT 13 -7.4862034633377 1.486E-03 5.801E-07 3.705E-05
ETOT 14 -7.4862034922310 -2.889E-08 5.545E-11 4.744E-08
ETOT 15 -7.4862034922570 -2.594E-11 3.721E-14 2.955E-10
ETOT 16 -7.4862034922571 -1.652E-13 1.753E-16 2.511E-12
Outer loop step 5 - inner step 4 - frozen Fock etot NOT converged :
diff in etot= 1.652E-13 > toldfe= 1.000E-12
ETOT 17 -7.4860739945528 1.295E-04 6.350E-07 8.135E-06
ETOT 18 -7.4860740001508 -5.598E-09 1.323E-11 1.154E-08
ETOT 19 -7.4860740001632 -1.242E-11 2.685E-14 4.122E-10
ETOT 20 -7.4860740001635 -3.588E-13 5.861E-16 5.884E-13
Outer loop step 6 - inner step 4 - frozen Fock etot NOT converged :
diff in etot= 3.588E-13 > toldfe= 1.000E-12
ETOT 21 -7.4860674171492 6.583E-06 6.428E-07 4.196E-07
ETOT 22 -7.4860674174540 -3.048E-10 7.089E-13 1.222E-09
ETOT 23 -7.4860674174557 -1.638E-12 2.947E-15 2.951E-11
ETOT 24 -7.4860674174557 -4.441E-14 4.010E-17 1.791E-14
Outer loop step 7 - inner step 4 - frozen Fock etot NOT converged :
diff in etot= 4.441E-14 > toldfe= 1.000E-12
ETOT 25 -7.4860655837057 1.834E-06 6.426E-07 3.158E-09
ETOT 26 -7.4860655837082 -2.496E-12 5.844E-15 1.673E-11
ETOT 27 -7.4860655837083 -7.283E-14 3.596E-17 1.988E-13
ETOT 28 -7.4860655837083 2.309E-14 2.436E-19 8.350E-17
Outer loop step 8 - inner step 4 - frozen Fock etot converged :
for the second time, diff in etot= 2.309E-14 < toldfe= 1.000E-12
ETOT 29 -7.4860661310372 -5.473E-07 6.425E-07 5.234E-11
ETOT 30 -7.4860661310373 -2.842E-14 1.065E-16 6.452E-13
ETOT 31 -7.4860661310372 9.059E-14 1.607E-18 1.114E-15
Outer loop step 9 - inner step 3 - frozen Fock etot converged :
for the second time, diff in etot= 9.059E-14 < toldfe= 1.000E-12
ETOT 32 -7.4860663119389 -1.809E-07 6.425E-07 3.510E-12
ETOT 33 -7.4860663119390 -6.040E-14 7.642E-18 4.456E-14
ETOT 34 -7.4860663119390 1.066E-14 1.093E-19 6.468E-17
Outer loop step 10 - inner step 3 - frozen Fock etot converged :
for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-12
ETOT 35 -7.4860662896913 2.225E-08 6.425E-07 5.894E-15
ETOT 36 -7.4860662896913 -1.421E-14 1.725E-20 1.150E-16
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.00419928E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.00419928E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.00419928E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: -1.421E-14, res2: 1.150E-16, residm: 1.725E-20, diffor: null, }
etotal : -7.48606629E+00
entropy : 0.00000000E+00
fermie : 1.16005362E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.00419928E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.00419928E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.00419928E-04, ]
pressure_GPa: 8.8387E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 1.93156983
2 2.00000 1.93156983
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.663E-22; max= 17.252E-21
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35165088504101 1.35165088504101 1.35165088504101
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -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
2 -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= 10.217000000000 10.217000000000 10.217000000000 bohr
= 5.406603540164 5.406603540164 5.406603540164 angstroms
prteigrs : about to open file t72o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.11601 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 4, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36871 0.11601 0.11601 0.11601
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.50470908849540E+00
hartree : 7.80872468276067E-01
xc : 0.00000000000000E+00
Ewald energy : -8.43581958561899E+00
psp_core : -2.64619322653027E-01
local_psp : -2.52883469773169E+00
non_local_psp+x : -5.42374240459022E-01
total_energy : -7.48606628969126E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.66272782518196E-01
Ewald energy : -8.43581958561899E+00
psp_core : -2.64619322653027E-01
xc_dc : 1.48064540222185E+00
total_energy_dc : -7.48606628856837E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.00419928E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.00419928E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.00419928E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 8.8387E+00 GPa]
- sigma(1 1)= -8.83865795E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -8.83865795E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -8.83865795E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
diemac 2.00000000E+00
ecut 6.00000000E+00 Hartree
etotal1 -7.8673326453E+00
etotal2 -7.4860662897E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
fockoptmix 601
fockdownsampling1 1 1 1
fockdownsampling2 0 0 0
getwfk1 0
getwfk2 -1
istwfk1 2 0 0 0
istwfk2 1 0 0 0
ixc1 1
ixc2 40
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 2.16735300E+01
P mkmem 4
natom 2
nband 4
nbandhf 4
ndtset 2
ngfft 16 16 16
nkpt 4
nkpthf1 27
nkpthf2 1
nnsclohf1 0
nnsclohf2 4
nstep 36
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000
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
spgroup 227
strten1 1.1269020197E-04 1.1269020197E-04 1.1269020197E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -3.0041992823E-04 -3.0041992823E-04 -3.0041992823E-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
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
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-12 Hartree
tolwfr1 1.00000000E-18
tolwfr2 0.00000000E+00
typat 1 1
usefock1 0
usefock2 1
wfmix 1.30000000E+00
wtk 0.03704 0.29630 0.22222 0.44444
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- 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] 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= 0.6 wall= 0.7
================================================================================
Calculation completed.
.Delivered 84 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.6 wall= 0.7
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