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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 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t73/t73.abi
- output file -> t73.abo
- root for input files -> t73i
- root for output files -> t73o
DATASET 1 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 4
mpw = 160 nfft = 5832 nkpt = 4
================================================================================
P This job should need less than 3.100 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.080 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 2 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 4
mpw = 320 nfft = 5832 nkpt = 4
================================================================================
P This job should need less than 3.215 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.158 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 3 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 4
mpw = 320 nfft = 5832 nkpt = 4
================================================================================
P This job should need less than 3.215 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.158 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 4 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 4
mpw = 320 nfft = 5832 nkpt = 4
================================================================================
P This job should need less than 3.215 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.158 Mbytes ; DEN or POT disk file : 0.046 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 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
chkprim 0
ecut 6.00000000E+00 Hartree
- fftalg 512
fockdownsampling 2 2 2
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 1
istwfk1 2 3 7 9
istwfk2 1 1 1 1
istwfk3 1 1 1 1
istwfk4 1 1 1 1
ixc1 1
ixc2 -428
ixc3 41
ixc4 -427
jdtset 1 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.52000000E+01
P mkmem 4
natom 4
nband 8
nbandhf 8
ndtset 4
ngfft 18 18 18
nkpt 4
nkpthf 1
nstep 15
nsym 192
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
occopt 7
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
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-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
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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
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1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
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0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
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1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
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1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
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0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000
toldfe 1.00000000E-08 Hartree
tsmear 4.00000000E-02 Hartree
typat 1 1 1 1
usefock1 0
usefock2 1
usefock3 1
usefock4 1
wtk 0.12500 0.37500 0.37500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0108733926E+00 2.0108733926E+00
2.0108733926E+00 0.0000000000E+00 2.0108733926E+00
2.0108733926E+00 2.0108733926E+00 0.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.8000000000E+00 3.8000000000E+00
3.8000000000E+00 0.0000000000E+00 3.8000000000E+00
3.8000000000E+00 3.8000000000E+00 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 160, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6000000 0.0000000 0.0000000 G(1)= 0.1315789 0.0000000 0.0000000
R(2)= 0.0000000 7.6000000 0.0000000 G(2)= 0.0000000 0.1315789 0.0000000
R(3)= 0.0000000 0.0000000 7.6000000 G(3)= 0.0000000 0.0000000 0.1315789
Unit cell volume ucvol= 4.3897600E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.14792
--- 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/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- 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= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
-2.87572316E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 314.625 314.565
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.2993479746050 -8.299E+00 2.721E-03 8.783E-01
ETOT 2 -8.3028330537759 -3.485E-03 4.934E-07 2.381E-02
ETOT 3 -8.3028648267628 -3.177E-05 1.667E-06 9.811E-05
ETOT 4 -8.3028649541128 -1.273E-07 5.542E-10 5.161E-07
ETOT 5 -8.3028649547174 -6.046E-10 2.194E-09 1.494E-09
ETOT 6 -8.3028649547187 -1.217E-12 2.436E-11 2.198E-11
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.217E-12 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.88523754E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.88523754E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.88523754E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6000000, ]
lattice_lengths: [ 7.60000, 7.60000, 7.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.3897600E+02
convergence: {deltae: -1.217E-12, res2: 2.198E-11, residm: 2.436E-11, diffor: null, }
etotal : -8.30286495E+00
entropy : 0.00000000E+00
fermie : 3.54901558E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.88523754E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.88523754E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.88523754E-04, ]
pressure_GPa: -5.5466E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 0.91285592
2 2.00000 0.91285592
3 2.00000 0.91285592
4 2.00000 0.91285592
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.201E-14; max= 24.362E-12
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 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
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 2.01087339264200 2.01087339264200
3 2.01087339264200 0.00000000000000 2.01087339264200
4 2.01087339264200 2.01087339264200 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -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
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t73o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.35490 Average Vxc (hartree)= -0.34535
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.06460 0.23635 0.23635 0.23635 0.29052 0.29052 0.29052 0.54999
occupation numbers for kpt# 1
2.00000 1.99997 1.99997 1.99997 1.97718 1.97718 1.97718 0.00000
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 : 3.57769629464768E+00
hartree : 1.83956826867577E-02
xc : -3.22153051886336E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
local_psp : 1.35793527371463E+00
non_local_psp : 1.52188818986733E+00
internal : -8.25959697436016E+00
'-kT*entropy' : -4.32679803584972E-02
total_energy : -8.30286495471865E+00
total_energy_eV : -2.25932445420591E+02
band_energy : 2.29707422905648E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.88523754E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.88523754E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.88523754E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.5466E+00 GPa]
- sigma(1 1)= 5.54655941E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.54655941E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.54655941E+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: 4, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 320, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6000000 0.0000000 0.0000000 G(1)= 0.1315789 0.0000000 0.0000000
R(2)= 0.0000000 7.6000000 0.0000000 G(2)= 0.0000000 0.1315789 0.0000000
R(3)= 0.0000000 0.0000000 7.6000000 G(3)= 0.0000000 0.0000000 0.1315789
Unit cell volume ucvol= 4.3897600E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.14792
--- 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/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- 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= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t73o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 314.625 314.565
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.3823116129262 -8.382E+00 2.877E-12 1.231E-02
ETOT 2 -8.3820170352076 2.946E-04 1.088E-13 8.355E-04
ETOT 3 -8.3820384448413 -2.141E-05 1.676E-09 6.228E-06
ETOT 4 -8.3820520369843 -1.359E-05 1.194E-12 1.634E-07
ETOT 5 -8.3820513583403 6.786E-07 6.464E-13 8.045E-09
ETOT 6 -8.3820514196232 -6.128E-08 3.009E-14 3.046E-10
ETOT 7 -8.3820513676048 5.202E-08 1.754E-15 7.179E-12
ETOT 8 -8.3820513544941 1.311E-08 3.466E-13 1.224E-13
ETOT 9 -8.3820513524578 2.036E-09 2.443E-13 7.231E-14
ETOT 10 -8.3820513516392 8.186E-10 1.707E-13 3.055E-15
At SCF step 10, etot is converged :
for the second time, diff in etot= 8.186E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.04692150E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.04692150E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.04692150E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6000000, ]
lattice_lengths: [ 7.60000, 7.60000, 7.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.3897600E+02
convergence: {deltae: 8.186E-10, res2: 3.055E-15, residm: 1.707E-13, diffor: null, }
etotal : -8.38205135E+00
entropy : 0.00000000E+00
fermie : 3.44992406E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.04692150E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.04692150E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.04692150E-04, ]
pressure_GPa: -1.1906E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 0.90656878
2 2.00000 0.90656878
3 2.00000 0.90656878
4 2.00000 0.90656878
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.330E-16; max= 17.065E-14
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 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
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 2.01087339264200 2.01087339264200
3 2.01087339264200 0.00000000000000 2.01087339264200
4 2.01087339264200 2.01087339264200 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -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
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t73o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.34499 Average Vxc (hartree)= -0.28577
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.21543 0.11415 0.11415 0.11415 0.16795 0.16795 0.16795 0.57139
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
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 : 3.55524296101189E+00
hartree : 1.63955145330786E-02
xc : -2.71636640817061E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
local_psp : 1.38302919842246E+00
non_local_psp+x : 9.24974279449416E-01
internal : -8.35070635116696E+00
'-kT*entropy' : -3.13450004722355E-02
total_energy : -8.38205135163919E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.83600895715818E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
xc_dc : 1.32726658792522E+00
internal : -8.35070635132980E+00
'-kT*entropy' : -3.13450004722355E-02
total_energy_dc : -8.38205135180203E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.04692150E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.04692150E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.04692150E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1906E+01 GPa]
- sigma(1 1)= 1.19064521E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.19064521E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.19064521E+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: 4, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 320, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6000000 0.0000000 0.0000000 G(1)= 0.1315789 0.0000000 0.0000000
R(2)= 0.0000000 7.6000000 0.0000000 G(2)= 0.0000000 0.1315789 0.0000000
R(3)= 0.0000000 0.0000000 7.6000000 G(3)= 0.0000000 0.0000000 0.1315789
Unit cell volume ucvol= 4.3897600E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.14792
--- 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/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- 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= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t73o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 314.625 314.565
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.3248286721643 -8.325E+00 1.065E-12 3.530E-05
ETOT 2 -8.3247588000997 6.987E-05 1.275E-14 3.504E-06
ETOT 3 -8.3247661885949 -7.388E-06 5.975E-11 3.173E-07
ETOT 4 -8.3247680213063 -1.833E-06 5.236E-13 1.855E-09
ETOT 5 -8.3247684320954 -4.108E-07 2.162E-13 1.560E-09
ETOT 6 -8.3247684846777 -5.258E-08 1.430E-15 4.087E-12
ETOT 7 -8.3247685041294 -1.945E-08 1.923E-14 8.159E-15
ETOT 8 -8.3247685084704 -4.341E-09 1.317E-14 1.658E-13
ETOT 9 -8.3247685094615 -9.911E-10 8.879E-15 8.063E-14
At SCF step 9, etot is converged :
for the second time, diff in etot= 9.911E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.53725546E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.53725546E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.53725546E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6000000, ]
lattice_lengths: [ 7.60000, 7.60000, 7.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.3897600E+02
convergence: {deltae: -9.911E-10, res2: 8.063E-14, residm: 8.879E-15, diffor: null, }
etotal : -8.32476851E+00
entropy : 0.00000000E+00
fermie : 3.46028577E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.53725546E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.53725546E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.53725546E-04, ]
pressure_GPa: -7.4649E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 0.90676546
2 2.00000 0.90676546
3 2.00000 0.90676546
4 2.00000 0.90676546
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.810E-17; max= 88.795E-16
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 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
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 2.01087339264200 2.01087339264200
3 2.01087339264200 0.00000000000000 2.01087339264200
4 2.01087339264200 2.01087339264200 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -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
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t73o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.34603 Average Vxc (hartree)= -0.27127
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17804 0.20454 0.20454 0.20454 0.25784 0.25784 0.25784 0.57668
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 1.99818 1.99818 1.99818 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 3.55640190100298E+00
hartree : 1.62421834943757E-02
xc : -2.54826106510169E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
local_psp : 1.38198863948437E+00
non_local_psp+x : 8.15738723114876E-01
internal : -8.29187151441829E+00
'-kT*entropy' : -3.28969950431707E-02
total_energy : -8.32476850946146E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.78969559187201E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
xc_dc : 1.43241479137597E+00
internal : -8.29187151316522E+00
'-kT*entropy' : -3.28969950431707E-02
total_energy_dc : -8.32476850820839E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.53725546E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.53725546E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.53725546E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.4649E+00 GPa]
- sigma(1 1)= 7.46486203E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.46486203E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.46486203E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 4, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 320, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6000000 0.0000000 0.0000000 G(1)= 0.1315789 0.0000000 0.0000000
R(2)= 0.0000000 7.6000000 0.0000000 G(2)= 0.0000000 0.1315789 0.0000000
R(3)= 0.0000000 0.0000000 7.6000000 G(3)= 0.0000000 0.0000000 0.1315789
Unit cell volume ucvol= 4.3897600E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.14792
--- 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/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- 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= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t73o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 314.625 314.565
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.4926501231218 -8.493E+00 6.915E-12 1.054E-02
ETOT 2 -8.4923226431805 3.275E-04 1.711E-13 7.124E-04
ETOT 3 -8.4923426101986 -1.997E-05 1.323E-09 3.776E-06
ETOT 4 -8.4923560760448 -1.347E-05 8.926E-13 1.249E-07
ETOT 5 -8.4923559754237 1.006E-07 5.099E-13 6.428E-09
ETOT 6 -8.4923561126714 -1.372E-07 9.806E-15 2.078E-11
ETOT 7 -8.4923560900693 2.260E-08 4.979E-13 4.263E-13
ETOT 8 -8.4923560902317 -1.624E-10 3.493E-13 1.134E-13
ETOT 9 -8.4923560909559 -7.241E-10 2.413E-13 7.410E-15
At SCF step 9, etot is converged :
for the second time, diff in etot= 7.241E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50831400E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.50831400E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.50831400E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6000000, ]
lattice_lengths: [ 7.60000, 7.60000, 7.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.3897600E+02
convergence: {deltae: -7.241E-10, res2: 7.410E-15, residm: 2.413E-13, diffor: null, }
etotal : -8.49235609E+00
entropy : 0.00000000E+00
fermie : 3.35596134E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50831400E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.50831400E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.50831400E-04, ]
pressure_GPa: -1.3264E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 0.90660703
2 2.00000 0.90660703
3 2.00000 0.90660703
4 2.00000 0.90660703
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.399E-16; max= 24.128E-14
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 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
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 2.01087339264200 2.01087339264200
3 2.01087339264200 0.00000000000000 2.01087339264200
4 2.01087339264200 2.01087339264200 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -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
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t73o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.33560 Average Vxc (hartree)= -0.29480
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.23582 0.09372 0.09372 0.09372 0.14767 0.14767 0.14767 0.56218
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 3.55666308177175E+00
hartree : 1.65008498148003E-02
xc : -2.81600560572837E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
local_psp : 1.38523405131613E+00
non_local_psp+x : 9.10463632793826E-01
internal : -8.46112588644506E+00
'-kT*entropy' : -3.12302045107888E-02
total_energy : -8.49235609095585E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.70393664020526E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
xc_dc : 1.34891937021135E+00
internal : -8.46112588599659E+00
'-kT*entropy' : -3.12302045107888E-02
total_energy_dc : -8.49235609050738E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50831400E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.50831400E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.50831400E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3264E+01 GPa]
- sigma(1 1)= 1.32639155E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.32639155E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.32639155E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
chkprim 0
ecut 6.00000000E+00 Hartree
etotal1 -8.3028649547E+00
etotal2 -8.3820513516E+00
etotal3 -8.3247685095E+00
etotal4 -8.4923560910E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-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
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
fockdownsampling 2 2 2
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 1
istwfk1 2 3 7 9
istwfk2 1 1 1 1
istwfk3 1 1 1 1
istwfk4 1 1 1 1
ixc1 1
ixc2 -428
ixc3 41
ixc4 -427
jdtset 1 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.52000000E+01
P mkmem 4
natom 4
nband 8
nbandhf 8
ndtset 4
ngfft 18 18 18
nkpt 4
nkpthf 1
nstep 15
nsym 192
ntypat 1
occ1 2.000000 1.999972 1.999972 1.999972 1.977175 1.977175
1.977175 0.000000
2.000000 2.000000 1.842445 1.842445 1.842445 1.842445
0.985257 0.985257
2.000000 2.000000 2.000000 2.000000 0.170639 0.170639
0.170639 0.170639
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
2.000000 2.000000 1.868676 1.868676 1.868676 1.868676
1.184447 1.184447
2.000000 2.000000 2.000000 2.000000 0.039100 0.039100
0.039100 0.039100
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occ3 2.000000 1.999999 1.999999 1.999999 1.998179 1.998179
1.998179 0.000000
2.000000 2.000000 1.856344 1.856344 1.856344 1.856344
1.192515 1.192515
2.000000 2.000000 2.000000 2.000000 0.047854 0.047854
0.047854 0.047854
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
2.000000 2.000000 1.869972 1.869972 1.869972 1.869972
1.182767 1.182767
2.000000 2.000000 2.000000 2.000000 0.038645 0.038645
0.038645 0.038645
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occopt 7
strten1 1.8852375422E-04 1.8852375422E-04 1.8852375422E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 4.0469214975E-04 4.0469214975E-04 4.0469214975E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 2.5372554596E-04 2.5372554596E-04 2.5372554596E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 4.5083139955E-04 4.5083139955E-04 4.5083139955E-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
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
-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
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0
0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0
-1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
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toldfe 1.00000000E-08 Hartree
tsmear 4.00000000E-02 Hartree
typat 1 1 1 1
usefock1 0
usefock2 1
usefock3 1
usefock4 1
wtk 0.12500 0.37500 0.37500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0108733926E+00 2.0108733926E+00
2.0108733926E+00 0.0000000000E+00 2.0108733926E+00
2.0108733926E+00 2.0108733926E+00 0.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.8000000000E+00 3.8000000000E+00
3.8000000000E+00 0.0000000000E+00 3.8000000000E+00
3.8000000000E+00 3.8000000000E+00 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
znucl 13.00000
================================================================================
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 3.2 wall= 6.0
================================================================================
Calculation completed.
.Delivered 58 WARNINGs and 32 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.2 wall= 6.0
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