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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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t58/t58.abi
- output file -> t58.abo
- root for input files -> t58i
- root for output files -> t58o
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 280 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.311 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.011 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 544 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.356 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.019 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 27 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 2
mpw = 479 nfft = 8748 nkpt = 2
================================================================================
P This job should need less than 3.099 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.069 Mbytes.
================================================================================
DATASET 4 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 627 nfft = 13824 nkpt = 1
================================================================================
P This job should need less than 4.635 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.021 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 5 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 544 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.356 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.019 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 6 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 27 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 355 nfft = 15552 nkpt = 1
================================================================================
P This job should need less than 5.088 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.121 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 --------
acell1 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
acell2 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
acell3 1.3000000000E+01 9.0000000000E+00 9.0000000000E+00 Bohr
acell4 1.1000000000E+01 1.1000000000E+01 1.1000000000E+01 Bohr
acell5 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
acell6 1.3000000000E+01 1.1000000000E+01 1.1000000000E+01 Bohr
amu 1.00794000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 4.50000000E+00 Hartree
- fftalg 512
istwfk1 2
istwfk6 2
jdtset 1 2 3 4 5 6
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt3 0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt5 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt1 1 0 0 0 1 0 0 0 1
kptrlatt2 0 2 0 0 0 2 2 0 0
kptrlatt3 1 0 0 0 2 2 0 -2 2
kptrlatt4 2 0 0 0 1 0 0 0 1
kptrlatt5 0 2 0 0 0 2 2 0 0
kptrlatt6 1 0 0 0 1 0 0 0 1
kptrlen1 1.00000000E+04
kptrlen2 2.00000000E+01
kptrlen3 2.54558441E+01
kptrlen4 2.20000000E+01
kptrlen5 2.00000000E+01
kptrlen6 1.10000000E+04
P mkmem1 1
P mkmem2 1
P mkmem3 2
P mkmem4 1
P mkmem5 1
P mkmem6 1
natom 2
nband1 2
nband2 2
nband3 2
nband4 2
nband5 2
nband6 2
ndtset 6
ngfft1 24 20 20
ngfft2 24 20 20
ngfft3 27 18 18
ngfft4 24 24 24
ngfft5 24 20 20
ngfft6 27 24 24
nkpt1 1
nkpt2 1
nkpt3 2
nkpt4 1
nkpt5 1
nkpt6 1
nstep 1
nsym 16
ntypat 1
occ1 2.000000 0.000000
occ2 2.000000 0.000000
occ3 2.000000 0.000000
occ4 2.000000 0.000000
occ5 2.000000 0.000000
occ6 2.000000 0.000000
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk3 0.00000000E+00 5.00000000E-01 5.00000000E-01
shiftk4 5.00000000E-01 0.00000000E+00 0.00000000E+00
shiftk5 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk6 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 123
symrel1 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 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
symrel2 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 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
symrel3 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 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
symrel4 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 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
symrel5 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 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
symrel6 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 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
tolvrs 3.00000000E-20
typat 1 1
wtk1 1.00000
wtk2 1.00000
wtk3 0.50000 0.50000
wtk4 1.00000
wtk5 1.00000
wtk6 1.00000
xangst 5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
-5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xcart 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred1 8.3333333333E-02 0.0000000000E+00 0.0000000000E+00
-8.3333333333E-02 0.0000000000E+00 0.0000000000E+00
xred2 8.3333333333E-02 0.0000000000E+00 0.0000000000E+00
-8.3333333333E-02 0.0000000000E+00 0.0000000000E+00
xred3 7.6923076923E-02 0.0000000000E+00 0.0000000000E+00
-7.6923076923E-02 0.0000000000E+00 0.0000000000E+00
xred4 9.0909090909E-02 0.0000000000E+00 0.0000000000E+00
-9.0909090909E-02 0.0000000000E+00 0.0000000000E+00
xred5 8.3333333333E-02 0.0000000000E+00 0.0000000000E+00
-8.3333333333E-02 0.0000000000E+00 0.0000000000E+00
xred6 7.6923076923E-02 0.0000000000E+00 0.0000000000E+00
-7.6923076923E-02 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
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.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== 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: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 280, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 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 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--- 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/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
1.67948119E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 559.000 559.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 3.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0655444017752 -1.066E+00 1.160E-03 2.050E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65521693E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.99361498E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.99361498E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
potential residual= 2.050E+00 exceeds tolvrs= 3.000E-20
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: -1.066E+00, res2: 2.050E+00, residm: 1.160E-03, diffor: null, }
etotal : -1.06554440E+00
entropy : 0.00000000E+00
fermie : -3.03930298E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65521693E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.99361498E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.99361498E-05, ]
pressure_GPa: -2.4066E+00
xred :
- [ 8.3333E-02, 0.0000E+00, 0.0000E+00, H]
- [ -8.3333E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -7.99576878E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 7.99576878E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 7.99576878E-02, max: 7.99576878E-02, mean: 7.99576878E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.14564056
2 2.00000 1.14564056
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 67.261E-05; max= 11.602E-04
reduced coordinates (array xred) for 2 atoms
0.083333333333 0.000000000000 0.000000000000
-0.083333333333 0.000000000000 0.000000000000
rms dE/dt= 5.5396E-01; max dE/dt= 9.5949E-01; dE/dt below (all hartree)
1 0.959492253229 0.000000000000 0.000000000000
2 -0.959492253229 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.00000000000000 0.00000000000000
2 -0.52917720859000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.07995768776908 -0.00000000000000 -0.00000000000000
2 0.07995768776908 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.6163593E-02 7.9957688E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.11158927316579 -0.00000000000000 -0.00000000000000
2 4.11158927316579 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3738272E+00 4.1115893E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t58o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.30393 Average Vxc (hartree)= -0.06907
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.30393 0.00193
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.72767318727668E-01
hartree : 5.93509027917326E-01
xc : -5.62079188462134E-01
Ewald energy : -2.42640552103563E-02
psp_core : 1.39956766170961E-04
local_psp : -1.84561746151387E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.06554440177520E+00
total_energy_eV : -2.89949377365789E+01
band_energy : -6.07860595061294E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65521693E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.99361498E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.99361498E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.4066E+00 GPa]
- sigma(1 1)= 4.86981551E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.17496190E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.17496190E+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: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 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 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 544.000 544.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 3.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0616495544124 -1.062E+00 2.508E-04 1.673E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.67213042E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.94690634E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.94690634E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
potential residual= 1.673E+00 exceeds tolvrs= 3.000E-20
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: -1.062E+00, res2: 1.673E+00, residm: 2.508E-04, diffor: null, }
etotal : -1.06164955E+00
entropy : 0.00000000E+00
fermie : -3.02009258E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.67213042E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.94690634E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.94690634E-05, ]
pressure_GPa: -2.4140E+00
xred :
- [ 8.3333E-02, 0.0000E+00, 0.0000E+00, H]
- [ -8.3333E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -7.88937550E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 7.88937550E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 7.88937550E-02, max: 7.88937550E-02, mean: 7.88937550E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.14365957
2 2.00000 1.14365957
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.678E-05; max= 25.076E-05
reduced coordinates (array xred) for 2 atoms
0.083333333333 0.000000000000 0.000000000000
-0.083333333333 0.000000000000 0.000000000000
rms dE/dt= 5.4659E-01; max dE/dt= 9.4673E-01; dE/dt below (all hartree)
1 0.946725060356 0.000000000000 0.000000000000
2 -0.946725060356 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.00000000000000 0.00000000000000
2 -0.52917720859000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.07889375502967 -0.00000000000000 -0.00000000000000
2 0.07889375502967 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.5549331E-02 7.8893755E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.05687965660743 -0.00000000000000 -0.00000000000000
2 4.05687965660743 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3422406E+00 4.0568797E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t58o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.30201 Average Vxc (hartree)= -0.07005
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.30201 -0.00415
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 7.68776228479189E-01
hartree : 5.90251823512449E-01
xc : -5.60412064830599E-01
Ewald energy : -2.42640552103563E-02
psp_core : 1.39956766170961E-04
local_psp : -1.83614144312927E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.06164955441241E+00
total_energy_eV : -2.88889535499141E+01
band_energy : -6.04018516399682E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.67213042E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.94690634E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.94690634E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.4140E+00 GPa]
- sigma(1 1)= 4.91957672E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.16121974E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.16121974E+00 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: 2, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 479, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 9.0000000 0.0000000 G(2)= 0.0000000 0.1111111 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 1.0530000E+03 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= 27 18 18
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 478.500 478.500
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 3.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0619393348706 -1.062E+00 7.165E-03 1.619E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.92257195E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.24484939E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.24484939E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
potential residual= 1.619E+00 exceeds tolvrs= 3.000E-20
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 13.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0530000E+03
convergence: {deltae: -1.062E+00, res2: 1.619E+00, residm: 7.165E-03, diffor: null, }
etotal : -1.06193933E+00
entropy : 0.00000000E+00
fermie : -3.00227422E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.92257195E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.24484939E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.24484939E-05, ]
pressure_GPa: -2.7181E+00
xred :
- [ 7.6923E-02, 0.0000E+00, 0.0000E+00, H]
- [ -7.6923E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -8.01291769E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 8.01291769E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 8.01291769E-02, max: 8.01291769E-02, mean: 8.01291769E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.13096675
2 2.00000 1.13096675
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.049E-04; max= 71.654E-04
reduced coordinates (array xred) for 2 atoms
0.076923076923 0.000000000000 0.000000000000
-0.076923076923 0.000000000000 0.000000000000
rms dE/dt= 6.0141E-01; max dE/dt= 1.0417E+00; dE/dt below (all hartree)
1 1.041679300008 0.000000000000 0.000000000000
2 -1.041679300008 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.00000000000000 0.00000000000000
2 -0.52917720859000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.08012917692366 -0.00000000000000 -0.00000000000000
2 0.08012917692366 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.6262602E-02 8.0129177E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.12040759930921 -0.00000000000000 -0.00000000000000
2 4.12040759930921 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3789184E+00 4.1204076E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 9.000000000000 9.000000000000 bohr
= 6.879303711670 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t58o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.30023 Average Vxc (hartree)= -0.07514
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 2, wtk= 0.50000, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.30208 0.01716
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 : 7.72515517428577E-01
hartree : 5.90805688972264E-01
xc : -5.61819341026670E-01
Ewald energy : -3.06767930668417E-02
psp_core : 1.59494890223318E-04
local_psp : -1.83292390206817E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.06193933487062E+00
total_energy_eV : -2.88968388771975E+01
band_energy : -6.02303700809596E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.92257195E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.24484939E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.24484939E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.7181E+00 GPa]
- sigma(1 1)= 5.65640100E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.24887760E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.24887760E+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: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 627, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 11.0000000 0.0000000 0.0000000 G(1)= 0.0909091 0.0000000 0.0000000
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
R(3)= 0.0000000 0.0000000 11.0000000 G(3)= 0.0000000 0.0000000 0.0909091
Unit cell volume ucvol= 1.3310000E+03 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 24
ecut(hartree)= 4.500 => boxcut(ratio)= 2.28479
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 5.872822 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 627.000 627.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 3.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0645670859624 -1.065E+00 9.835E-05 2.762E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.51678669E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.36071789E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.36071789E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
potential residual= 2.762E+00 exceeds tolvrs= 3.000E-20
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 11.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.3310000E+03
convergence: {deltae: -1.065E+00, res2: 2.762E+00, residm: 9.835E-05, diffor: null, }
etotal : -1.06456709E+00
entropy : 0.00000000E+00
fermie : -3.04192178E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.51678669E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.36071789E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.36071789E-05, ]
pressure_GPa: -2.1467E+00
xred :
- [ 9.0909E-02, 0.0000E+00, 0.0000E+00, H]
- [ -9.0909E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -7.93031494E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 7.93031494E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 7.93031494E-02, max: 7.93031494E-02, mean: 7.93031494E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.16387869
2 2.00000 1.16387869
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 64.397E-06; max= 98.350E-06
reduced coordinates (array xred) for 2 atoms
0.090909090909 0.000000000000 0.000000000000
-0.090909090909 0.000000000000 0.000000000000
rms dE/dt= 5.0364E-01; max dE/dt= 8.7233E-01; dE/dt below (all hartree)
1 0.872334643293 0.000000000000 0.000000000000
2 -0.872334643293 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.00000000000000 0.00000000000000
2 -0.52917720859000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.07930314939029 -0.00000000000000 -0.00000000000000
2 0.07930314939029 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.5785695E-02 7.9303149E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.07793155928994 -0.00000000000000 -0.00000000000000
2 4.07793155928994 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3543949E+00 4.0779316E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 11.000000000000 bohr
= 5.820949294490 5.820949294490 5.820949294490 angstroms
prteigrs : about to open file t58o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.30419 Average Vxc (hartree)= -0.06472
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-0.30419 -0.01224
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 7.74231798185676E-01
hartree : 6.04955128725413E-01
xc : -5.61954489145156E-01
Ewald energy : -9.26703379999491E-03
psp_core : 1.26181907892677E-04
local_psp : -1.87265867183625E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.06456708596242E+00
total_energy_eV : -2.89683436208451E+01
band_energy : -6.08384356232701E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.51678669E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.36071789E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.36071789E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.1467E+00 GPa]
- sigma(1 1)= 4.46253977E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.88757174E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.88757174E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 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 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 544.000 544.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 3.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0616495544124 -1.062E+00 2.508E-04 1.673E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.67213042E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.94690634E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.94690634E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
potential residual= 1.673E+00 exceeds tolvrs= 3.000E-20
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: -1.062E+00, res2: 1.673E+00, residm: 2.508E-04, diffor: null, }
etotal : -1.06164955E+00
entropy : 0.00000000E+00
fermie : -3.02009258E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.67213042E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.94690634E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.94690634E-05, ]
pressure_GPa: -2.4140E+00
xred :
- [ 8.3333E-02, 0.0000E+00, 0.0000E+00, H]
- [ -8.3333E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -7.88937550E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 7.88937550E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 7.88937550E-02, max: 7.88937550E-02, mean: 7.88937550E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.14365957
2 2.00000 1.14365957
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.678E-05; max= 25.076E-05
reduced coordinates (array xred) for 2 atoms
0.083333333333 0.000000000000 0.000000000000
-0.083333333333 0.000000000000 0.000000000000
rms dE/dt= 5.4659E-01; max dE/dt= 9.4673E-01; dE/dt below (all hartree)
1 0.946725060356 0.000000000000 0.000000000000
2 -0.946725060356 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.00000000000000 0.00000000000000
2 -0.52917720859000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.07889375502967 -0.00000000000000 -0.00000000000000
2 0.07889375502967 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.5549331E-02 7.8893755E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.05687965660743 -0.00000000000000 -0.00000000000000
2 4.05687965660743 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3422406E+00 4.0568797E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t58o_DS5_EIG
Fermi (or HOMO) energy (hartree) = -0.30201 Average Vxc (hartree)= -0.07005
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.30201 -0.00415
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 7.68776228479189E-01
hartree : 5.90251823512449E-01
xc : -5.60412064830599E-01
Ewald energy : -2.42640552103563E-02
psp_core : 1.39956766170961E-04
local_psp : -1.83614144312927E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.06164955441241E+00
total_energy_eV : -2.88889535499141E+01
band_energy : -6.04018516399682E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.67213042E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.94690634E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.94690634E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.4140E+00 GPa]
- sigma(1 1)= 4.91957672E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.16121974E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.16121974E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 355, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
R(3)= 0.0000000 0.0000000 11.0000000 G(3)= 0.0000000 0.0000000 0.0909091
Unit cell volume ucvol= 1.5730000E+03 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= 27 24 24
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 709.000 709.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 3.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0628497747339 -1.063E+00 8.760E-05 3.251E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.29780071E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.89344442E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.89344442E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
potential residual= 3.251E+00 exceeds tolvrs= 3.000E-20
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.0000000, ]
lattice_lengths: [ 13.00000, 11.00000, 11.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.5730000E+03
convergence: {deltae: -1.063E+00, res2: 3.251E+00, residm: 8.760E-05, diffor: null, }
etotal : -1.06284977E+00
entropy : 0.00000000E+00
fermie : -3.04387900E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.29780071E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.89344442E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.89344442E-05, ]
pressure_GPa: -1.8403E+00
xred :
- [ 7.6923E-02, 0.0000E+00, 0.0000E+00, H]
- [ -7.6923E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -8.00785760E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 8.00785760E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 8.00785760E-02, max: 8.00785760E-02, mean: 8.00785760E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.13986029
2 2.00000 1.13986029
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.610E-06; max= 87.598E-06
reduced coordinates (array xred) for 2 atoms
0.076923076923 0.000000000000 0.000000000000
-0.076923076923 0.000000000000 0.000000000000
rms dE/dt= 6.0103E-01; max dE/dt= 1.0410E+00; dE/dt below (all hartree)
1 1.041021487551 0.000000000000 0.000000000000
2 -1.041021487551 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.00000000000000 0.00000000000000
2 -0.52917720859000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.08007857596547 -0.00000000000000 -0.00000000000000
2 0.08007857596547 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.6233387E-02 8.0078576E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.11780559363955 -0.00000000000000 -0.00000000000000
2 4.11780559363955 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3774162E+00 4.1178056E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 11.000000000000 11.000000000000 bohr
= 6.879303711670 5.820949294490 5.820949294490 angstroms
prteigrs : about to open file t58o_DS6_EIG
Fermi (or HOMO) energy (hartree) = -0.30439 Average Vxc (hartree)= -0.05771
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.30439 0.01479
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 7.69998491645339E-01
hartree : 6.30618883564433E-01
xc : -5.60914590640338E-01
Ewald energy : 1.97016103867462E-02
psp_core : 1.06769306678419E-04
local_psp : -1.92236093899671E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.06284977473385E+00
total_energy_eV : -2.89216132057974E+01
band_energy : -6.08775800558298E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.29780071E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.89344442E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.89344442E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.8403E+00 GPa]
- sigma(1 1)= 3.81826087E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.51280596E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.51280596E-01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
acell2 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
acell3 1.3000000000E+01 9.0000000000E+00 9.0000000000E+00 Bohr
acell4 1.1000000000E+01 1.1000000000E+01 1.1000000000E+01 Bohr
acell5 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
acell6 1.3000000000E+01 1.1000000000E+01 1.1000000000E+01 Bohr
amu 1.00794000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 4.50000000E+00 Hartree
etotal1 -1.0655444018E+00
etotal2 -1.0616495544E+00
etotal3 -1.0619393349E+00
etotal4 -1.0645670860E+00
etotal5 -1.0616495544E+00
etotal6 -1.0628497747E+00
fcart1 -7.9957687769E-02 -0.0000000000E+00 -0.0000000000E+00
7.9957687769E-02 -0.0000000000E+00 -0.0000000000E+00
fcart2 -7.8893755030E-02 -0.0000000000E+00 -0.0000000000E+00
7.8893755030E-02 -0.0000000000E+00 -0.0000000000E+00
fcart3 -8.0129176924E-02 -0.0000000000E+00 -0.0000000000E+00
8.0129176924E-02 -0.0000000000E+00 -0.0000000000E+00
fcart4 -7.9303149390E-02 -0.0000000000E+00 -0.0000000000E+00
7.9303149390E-02 -0.0000000000E+00 -0.0000000000E+00
fcart5 -7.8893755030E-02 -0.0000000000E+00 -0.0000000000E+00
7.8893755030E-02 -0.0000000000E+00 -0.0000000000E+00
fcart6 -8.0078575965E-02 -0.0000000000E+00 -0.0000000000E+00
8.0078575965E-02 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
istwfk1 2
istwfk6 2
jdtset 1 2 3 4 5 6
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt3 0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt5 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt1 1 0 0 0 1 0 0 0 1
kptrlatt2 0 2 0 0 0 2 2 0 0
kptrlatt3 1 0 0 0 2 2 0 -2 2
kptrlatt4 2 0 0 0 1 0 0 0 1
kptrlatt5 0 2 0 0 0 2 2 0 0
kptrlatt6 1 0 0 0 1 0 0 0 1
kptrlen1 1.00000000E+04
kptrlen2 2.00000000E+01
kptrlen3 2.54558441E+01
kptrlen4 2.20000000E+01
kptrlen5 2.00000000E+01
kptrlen6 1.10000000E+04
P mkmem1 1
P mkmem2 1
P mkmem3 2
P mkmem4 1
P mkmem5 1
P mkmem6 1
natom 2
nband1 2
nband2 2
nband3 2
nband4 2
nband5 2
nband6 2
ndtset 6
ngfft1 24 20 20
ngfft2 24 20 20
ngfft3 27 18 18
ngfft4 24 24 24
ngfft5 24 20 20
ngfft6 27 24 24
nkpt1 1
nkpt2 1
nkpt3 2
nkpt4 1
nkpt5 1
nkpt6 1
nstep 1
nsym 16
ntypat 1
occ1 2.000000 0.000000
occ2 2.000000 0.000000
occ3 2.000000 0.000000
occ4 2.000000 0.000000
occ5 2.000000 0.000000
occ6 2.000000 0.000000
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk3 0.00000000E+00 5.00000000E-01 5.00000000E-01
shiftk4 5.00000000E-01 0.00000000E+00 0.00000000E+00
shiftk5 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk6 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 123
strten1 1.6552169265E-04 3.9936149823E-05 3.9936149823E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.6721304216E-04 3.9469063355E-05 3.9469063355E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 1.9225719454E-04 4.2448493883E-05 4.2448493883E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 1.5167866943E-04 3.3607178913E-05 3.3607178913E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 1.6721304216E-04 3.9469063355E-05 3.9469063355E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 1.2978007111E-04 2.8934444236E-05 2.8934444236E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel1 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 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
symrel2 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 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
symrel3 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 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
symrel4 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 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
symrel5 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 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
symrel6 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 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
tolvrs 3.00000000E-20
typat 1 1
wtk1 1.00000
wtk2 1.00000
wtk3 0.50000 0.50000
wtk4 1.00000
wtk5 1.00000
wtk6 1.00000
xangst 5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
-5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xcart 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred1 8.3333333333E-02 0.0000000000E+00 0.0000000000E+00
-8.3333333333E-02 0.0000000000E+00 0.0000000000E+00
xred2 8.3333333333E-02 0.0000000000E+00 0.0000000000E+00
-8.3333333333E-02 0.0000000000E+00 0.0000000000E+00
xred3 7.6923076923E-02 0.0000000000E+00 0.0000000000E+00
-7.6923076923E-02 0.0000000000E+00 0.0000000000E+00
xred4 9.0909090909E-02 0.0000000000E+00 0.0000000000E+00
-9.0909090909E-02 0.0000000000E+00 0.0000000000E+00
xred5 8.3333333333E-02 0.0000000000E+00 0.0000000000E+00
-8.3333333333E-02 0.0000000000E+00 0.0000000000E+00
xred6 7.6923076923E-02 0.0000000000E+00 0.0000000000E+00
-7.6923076923E-02 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
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(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
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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= 1.1 wall= 1.1
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Calculation completed.
.Delivered 12 WARNINGs and 23 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.1 wall= 1.1
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