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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_t59/t59.abi
- output file -> t59.abo
- root for input files -> t59i
- root for output files -> t59o
DATASET 1 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 675 nfft = 13824 nkpt = 1
================================================================================
P This job should need less than 5.591 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.084 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 2
mpw = 171 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 2.480 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.018 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell1 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
acell2 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.69815390E+01
chkprim1 0
chkprim2 1
ecut 1.00000000E+01 Hartree
- fftalg 512
intxc 1
jdtset 1 2
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt1 2 0 0 0 2 0 0 0 2
kptrlatt2 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.52000000E+01
P mkmem1 1
P mkmem2 2
natom1 4
natom2 1
nband1 8
nband2 3
ndtset 2
ngfft1 24 24 24
ngfft2 16 16 16
nkpt1 1
nkpt2 2
nstep 8
nsym1 192
nsym2 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
occ2 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occopt 4
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0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim2 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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 0
spgroup2 225
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toldfe 1.00000000E-06 Hartree
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typat2 1
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xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 675, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+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)= 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= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.21836
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= 12.302831 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
6.54267545E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 675.000 675.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.3683480548402 -8.368E+00 7.779E-04 1.591E+00
ETOT 2 -8.3701067033793 -1.759E-03 1.503E-05 4.332E-02
ETOT 3 -8.3701309779312 -2.427E-05 3.091E-05 1.896E-04
ETOT 4 -8.3701310835404 -1.056E-07 8.084E-08 8.316E-07
ETOT 5 -8.3701310839194 -3.791E-10 2.422E-07 1.319E-09
At SCF step 5, etot is converged :
for the second time, diff in etot= 3.791E-10 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.34368783E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34368783E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.34368783E-05 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: -3.791E-10, res2: 1.319E-09, residm: 2.422E-07, diffor: null, }
etotal : -8.37013108E+00
entropy : 0.00000000E+00
fermie : 2.51180954E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.34368783E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.34368783E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.34368783E-05, ]
pressure_GPa: -9.8375E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, 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 0.87804652
2 2.00000 0.87804652
3 2.00000 0.87804652
4 2.00000 0.87804652
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.276E-09; max= 24.220E-08
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
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 2.01087339264200 2.01087339264200 0.00000000000000
3 0.00000000000000 2.01087339264200 2.01087339264200
4 2.01087339264200 0.00000000000000 2.01087339264200
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 t59o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.25118 Average Vxc (hartree)= -0.34573
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.07310 0.08989 0.08989 0.08989 0.24836 0.24836 0.24836 0.40307
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 1.33333 1.33333 1.33333 0.00000
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.45538468990341E+00
hartree : 1.50983401031875E-02
xc : -3.21794313062184E+00
Ewald energy : -1.08588838597432E+01
psp_core : 1.49044035517756E-01
local_psp : 2.94265246484812E-01
non_local_psp : 1.79928002900253E+00
internal : -8.36375464935339E+00
'-kT*entropy' : -6.37643456606267E-03
total_energy : -8.37013108391945E+00
total_energy_eV : -2.27762849883050E+02
band_energy : 1.38660226999774E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.34368783E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34368783E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.34368783E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.8375E-01 GPa]
- sigma(1 1)= 9.83746757E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.83746757E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.83746757E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 2, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
4.08917216E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0923113454186 -2.092E+00 7.966E-04 4.704E-01
ETOT 2 -2.0925265817550 -2.152E-04 1.250E-09 1.299E-02
ETOT 3 -2.0925327456188 -6.164E-06 1.155E-07 5.695E-05
ETOT 4 -2.0925327709059 -2.529E-08 6.432E-10 2.120E-07
ETOT 5 -2.0925327709871 -8.120E-11 2.212E-12 2.336E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 8.120E-11 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.34349747E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34349747E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.34349747E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -8.120E-11, res2: 2.336E-10, residm: 2.212E-12, diffor: null, }
etotal : -2.09253277E+00
entropy : 0.00000000E+00
fermie : 2.51180952E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.34349747E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.34349747E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.34349747E-05, ]
pressure_GPa: -9.8369E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91510818
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.874E-13; max= 22.121E-13
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t59o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.25118 Average Vxc (hartree)= -0.34573
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 3, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.08989 0.24836 0.41093
occupation numbers for kpt# 1
2.00000 1.33333 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 : 8.63846195084429E-01
hartree : 3.77458841763462E-03
xc : -8.04485785753611E-01
Ewald energy : -2.71472096493581E+00
psp_core : 3.72610088794390E-02
local_psp : 7.35660008846649E-02
non_local_psp : 4.49820295077708E-01
internal : -2.09093866234555E+00
'-kT*entropy' : -1.59410864151558E-03
total_energy : -2.09253277098706E+00
total_energy_eV : -5.69407124709584E+01
band_energy : 3.46650577125839E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.34349747E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34349747E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.34349747E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.8369E-01 GPa]
- sigma(1 1)= 9.83690753E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.83690753E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.83690753E-01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
acell2 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.69815390E+01
chkprim1 0
chkprim2 1
ecut 1.00000000E+01 Hartree
etotal1 -8.3701310839E+00
etotal2 -2.0925327710E+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
- fftalg 512
intxc 1
jdtset 1 2
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt1 2 0 0 0 2 0 0 0 2
kptrlatt2 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.52000000E+01
P mkmem1 1
P mkmem2 2
natom1 4
natom2 1
nband1 8
nband2 3
ndtset 2
ngfft1 24 24 24
ngfft2 16 16 16
nkpt1 1
nkpt2 2
nstep 8
nsym1 192
nsym2 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 1.333333 1.333333
1.333333 0.000000
occ2 2.000000 1.333333 0.000000
2.000000 0.000000 0.000000
occopt 4
rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim2 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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 0
spgroup2 225
strten1 3.3436878278E-05 3.3436878278E-05 3.3436878278E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 3.3434974723E-05 3.3434974723E-05 3.3434974723E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
-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 0 1 1 0 0 0 1 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 1 0 0 0 -1 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 -1 -1 0 0
0 1 0 -1 0 0 0 0 1 1 0 0 0 0 -1 0 1 0
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 1 0 0 0 0 1 0 -1 0
0 0 -1 0 -1 0 -1 0 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
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
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 0 -1 -1 0 0 0 -1 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 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 0 0 1 1 0 0
0 -1 0 1 0 0 0 0 -1 -1 0 0 0 0 1 0 -1 0
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 -1 0 0 0 0 -1 0 1 0
0 0 1 0 1 0 1 0 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
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0
1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
-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 0 1 1 0 0 0 1 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 1 0 0 0 -1 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 -1 -1 0 0
0 1 0 -1 0 0 0 0 1 1 0 0 0 0 -1 0 1 0
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 1 0 0 0 0 1 0 -1 0
0 0 -1 0 -1 0 -1 0 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
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
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 0 -1 -1 0 0 0 -1 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 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 0 0 1 1 0 0
0 -1 0 1 0 0 0 0 -1 -1 0 0 0 0 1 0 -1 0
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 -1 0 0 0 0 -1 0 1 0
0 0 1 0 1 0 1 0 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
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0
1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
-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 0 1 1 0 0 0 1 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 1 0 0 0 -1 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 -1 -1 0 0
0 1 0 -1 0 0 0 0 1 1 0 0 0 0 -1 0 1 0
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 1 0 0 0 0 1 0 -1 0
0 0 -1 0 -1 0 -1 0 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
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
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 0 -1 -1 0 0 0 -1 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 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 0 0 1 1 0 0
0 -1 0 1 0 0 0 0 -1 -1 0 0 0 0 1 0 -1 0
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 -1 0 0 0 0 -1 0 1 0
0 0 1 0 1 0 1 0 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
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0
1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
-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 0 1 1 0 0 0 1 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 1 0 0 0 -1 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 -1 -1 0 0
0 1 0 -1 0 0 0 0 1 1 0 0 0 0 -1 0 1 0
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 1 0 0 0 0 1 0 -1 0
0 0 -1 0 -1 0 -1 0 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
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
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 0 -1 -1 0 0 0 -1 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 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 0 0 1 1 0 0
0 -1 0 1 0 0 0 0 -1 -1 0 0 0 0 1 0 -1 0
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 -1 0 0 0 0 -1 0 1 0
0 0 1 0 1 0 1 0 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
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 0 1 0 0 0 1 1 0 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0
-1 0 1 0 -1 1 0 0 1 0 0 1 1 0 0 0 1 0
-1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1
1 -1 0 1 0 -1 1 0 0 -1 0 0 -1 0 1 -1 1 0
0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 -1 0 0 -1 1
1 0 -1 1 0 0 1 -1 0 0 -1 1 0 0 1 -1 0 1
0 1 0 0 1 -1 -1 1 0 1 -1 0 0 -1 1 0 -1 0
-1 1 0 -1 0 0 -1 0 1 0 1 -1 -1 1 0 0 1 0
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
-1 1 0 0 1 0 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 0 0 0 0 -1 0 -1 0 1 0 0 1 -1 0 1 0 -1
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
0 -1 1 -1 0 1 0 0 1 0 1 -1 0 1 0 -1 1 0
1 0 -1 0 1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0
1 0 -1 1 -1 0 1 0 0 -1 0 1 0 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 0 0 1 0 -1 1 -1 0
0 1 0 1 0 0 0 0 1 0 1 0 -1 1 0 0 1 -1
-1 0 1 -1 0 0 -1 1 0 0 1 -1 0 0 -1 1 0 -1
0 -1 0 0 -1 1 1 -1 0 -1 1 0 0 1 -1 0 1 0
1 -1 0 1 0 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
timopt -1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000
0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
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0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
-0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000
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-0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000
-0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000
-0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000
-0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000
-0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000
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-0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000
-0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000
-0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000
-0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000
0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000
0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000
0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000
0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000
0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000
0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000
0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000
0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000
0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000
0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000
0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000 0.5000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-06 Hartree
typat1 1 1 1 1
typat2 1
wtk1 1.00000
wtk2 0.75000 0.25000
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0108733926E+00 2.0108733926E+00 0.0000000000E+00
0.0000000000E+00 2.0108733926E+00 2.0108733926E+00
2.0108733926E+00 0.0000000000E+00 2.0108733926E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8000000000E+00 3.8000000000E+00 0.0000000000E+00
0.0000000000E+00 3.8000000000E+00 3.8000000000E+00
3.8000000000E+00 0.0000000000E+00 3.8000000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 13.00000
================================================================================
Test the timer :
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
- CPU time = 1.3554E-06 sec, Wall time = 1.3565E-06 sec
- Total cpu time (s,m,h): 0.7 0.01 0.000
- Total wall clock time (s,m,h): 0.8 0.01 0.000
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 0.7, wall_time = 0.8
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- timing timab 0.117 16.0 0.117 14.9 12 -1.00 1.00 1.00
- get_dtsets_pspheads 0.102 14.0 0.102 13.0 1 -1.00 1.00 1.00
- pspini 0.068 9.3 0.068 8.7 2 -1.00 1.00 1.00
- ewald 0.067 9.1 0.067 8.5 2 -1.00 1.00 1.00
- fourwf%(pot) 0.045 6.1 0.045 5.7 451 -1.00 1.00 1.00
- stress 0.045 6.1 0.045 5.7 2 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.043 5.9 0.043 5.5 2 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.036 4.9 0.036 4.5 1 -1.00 1.00 1.00
- abinit(outvars) 0.033 4.5 0.033 4.2 1 -1.00 1.00 1.00
- abinit(after driver) 0.030 4.1 0.031 3.9 1 -1.00 0.98 0.98
- fourdp 0.018 2.5 0.062 7.9 100 -1.00 0.29 0.29
- setsym 0.010 1.4 0.010 1.3 2 -1.00 1.00 1.00
- xc:pot/=fourdp 0.008 1.1 0.008 1.0 12 -1.00 1.00 1.00
- nonlop(apply) 0.008 1.1 0.008 1.0 451 -1.00 0.99 0.99
- abinit(init,iofn1,herald) 0.008 1.0 0.008 1.0 1 -1.00 0.92 0.92
- projbd 0.005 0.6 0.005 0.6 706 -1.00 1.00 1.00
- fourwf%(den) 0.003 0.4 0.003 0.4 50 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.003 0.4 0.003 0.3 -1 -1.00 1.06 1.06
- symrhg(no FFT) 0.002 0.2 0.002 0.2 10 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.002 0.2 0.002 0.2 -1 -1.00 1.00 1.00
- forces 0.002 0.2 0.002 0.2 2 -1.00 1.00 1.00
- mkrho/= 0.001 0.2 0.001 0.2 20 -1.00 1.00 1.00
- nonlop(forstr) 0.001 0.1 0.001 0.1 10 -1.00 1.00 1.00
- mkffnl 0.000 0.0 0.000 0.0 18 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.000 0.0 0.000 0.0 -1 -1.00 1.01 1.01
- scfcv-scprqt 0.000 0.0 0.000 0.0 10 -1.00 0.99 0.99
- vtowfk(contrib) 0.000 0.0 0.000 0.0 15 -1.00 1.02 1.02
- kpgsph 0.000 0.0 0.000 0.0 6 -1.00 1.07 1.07
- vtowfk (1) 0.000 0.0 0.000 0.0 15 -1.00 0.99 0.99
- inwffil(excl. calls) 0.000 0.0 0.000 0.0 2 -1.00 1.02 1.02
- others (130) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
-
- subtotal 0.657 89.6 0.703 89.4 0.93 0.93
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 0.7, wall_time = 0.8
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- timing timab 0.117 16.0 0.117 14.9 12 -1.00 1.00 1.00
- get_dtsets_pspheads 0.102 14.0 0.102 13.0 1 -1.00 1.00 1.00
- pspini 0.068 9.3 0.068 8.7 2 -1.00 1.00 1.00
- ewald 0.067 9.1 0.067 8.5 2 -1.00 1.00 1.00
- fourwf%(pot) 0.045 6.1 0.045 5.7 451 -1.00 1.00 1.00
- stress 0.045 6.1 0.045 5.7 2 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.043 5.9 0.043 5.5 2 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.036 4.9 0.036 4.5 1 -1.00 1.00 1.00
- abinit(outvars) 0.033 4.5 0.033 4.2 1 -1.00 1.00 1.00
- abinit(after driver) 0.030 4.1 0.031 3.9 1 -1.00 0.98 0.98
- fourdp 0.018 2.5 0.062 7.9 100 -1.00 0.29 0.29
- setsym 0.010 1.4 0.010 1.3 2 -1.00 1.00 1.00
- xc:pot/=fourdp 0.008 1.1 0.008 1.0 12 -1.00 1.00 1.00
- nonlop(apply) 0.008 1.1 0.008 1.0 451 -1.00 0.99 0.99
- abinit(init,iofn1,herald) 0.008 1.0 0.008 1.0 1 -1.00 0.92 0.92
- projbd 0.005 0.6 0.005 0.6 706 -1.00 1.00 1.00
- fourwf%(den) 0.003 0.4 0.003 0.4 50 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.003 0.4 0.003 0.3 -1 -1.00 1.06 1.06
- symrhg(no FFT) 0.002 0.2 0.002 0.2 10 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.002 0.2 0.002 0.2 -1 -1.00 1.00 1.00
- forces 0.002 0.2 0.002 0.2 2 -1.00 1.00 1.00
- mkrho/= 0.001 0.2 0.001 0.2 20 -1.00 1.00 1.00
- nonlop(forstr) 0.001 0.1 0.001 0.1 10 -1.00 1.00 1.00
- mkffnl 0.000 0.0 0.000 0.0 18 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.000 0.0 0.000 0.0 -1 -1.00 1.01 1.01
- scfcv-scprqt 0.000 0.0 0.000 0.0 10 -1.00 0.99 0.99
- vtowfk(contrib) 0.000 0.0 0.000 0.0 15 -1.00 1.02 1.02
- kpgsph 0.000 0.0 0.000 0.0 6 -1.00 1.07 1.07
- vtowfk (1) 0.000 0.0 0.000 0.0 15 -1.00 0.99 0.99
- inwffil(excl. calls) 0.000 0.0 0.000 0.0 2 -1.00 1.02 1.02
- others (130) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
- subtotal 0.657 89.6 0.703 89.4 0.93 0.93
Partitioning of abinit
- abinit 0.733 100.0 0.786 100.0 1 0.93 0.93
- abinit(init,iofn1,herald) 0.008 1.0 0.008 1.0 1 0.92 0.92
- get_dtsets_pspheads 0.102 14.0 0.102 13.0 1 1.00 1.00
- abinit(outvars) 0.033 4.5 0.033 4.2 1 1.00 1.00
- abinit(chkinp,chkvars) 0.036 4.9 0.036 4.5 1 1.00 1.00
- driver 0.402 54.8 0.454 57.7 1 0.89 0.89
- abinit(after driver) 0.030 4.1 0.031 3.9 1 0.98 0.98
- timing timab 0.117 16.0 0.117 14.9 12 1.00 1.00
- (other) 0.005 0.7 0.005 0.6 -1 1.00 1.00
- subtotal 0.733 100.0 0.786 100.0 0.93 0.93
Partitioning of driver
- driver 0.402 54.8 0.454 57.7 1 0.89 0.89
- driver(bef. select case) 0.001 0.1 0.001 0.1 2 1.00 1.00
- (other) 0.401 54.7 0.453 57.6 -1 0.89 0.89
- subtotal 0.402 54.8 0.454 57.7 0.89 0.89
Partitioning of gstateimg+gstate
- gstateimg 0.401 54.7 0.453 57.6 2 0.89 0.89
- gstate(1) 0.011 1.5 0.011 1.4 4 1.00 1.00
- gstate(pspini) 0.068 9.3 0.068 8.7 2 1.00 1.00
- gstate(init rhor rhog) 0.014 1.8 0.058 7.3 2 0.23 0.23
- gstate(...scfcv) 0.303 41.3 0.310 39.5 2 0.97 0.97
- gstate(prt gap) 0.000 0.0 0.000 0.0 2 1.00 1.00
- gstate(prtwf) 0.001 0.1 0.001 0.1 2 1.00 1.00
- gstate(clnup1) 0.003 0.4 0.003 0.3 2 1.00 1.00
- gstate(DDB) 0.002 0.2 0.002 0.2 2 1.00 1.00
- subtotal 0.401 54.7 0.453 57.6 0.88 0.88
Partitioning of scfcv_core
- scfcv_core 0.303 41.3 0.310 39.5 2 0.97 0.97
- scfcv_core(before nstep loop) 0.000 0.0 0.000 0.0 2 1.00 1.00
- scfcv_core(setvtr) 0.071 9.7 0.071 9.1 10 1.00 1.00
- scfcv_core(vtorho(f)) 0.093 12.7 0.093 11.8 10 1.00 1.00
- scfcv-scprqt 0.000 0.0 0.000 0.0 10 0.99 0.99
- scfcv_core(rhotov) 0.011 1.5 0.011 1.4 10 1.00 1.00
- scfcv_core(mix pot) 0.003 0.4 0.003 0.4 8 1.00 1.00
- scfcv_core(afterscfloop) 0.047 6.4 0.047 6.0 2 1.00 1.00
- scfcv_core(outscfcv) 0.077 10.5 0.084 10.7 2 0.91 0.91
- (other) 0.000 0.0 0.000 0.0 -1 1.08 1.08
- subtotal 0.303 41.3 0.310 39.5 0.97 0.97
Partitioning of rhotov
- rhotov 0.011 1.5 0.011 1.4 10 1.00 1.00
- rhotov(rhotoxc) 0.009 1.2 0.009 1.1 10 1.00 1.00
- rhotov(other) 0.001 0.1 0.001 0.1 10 1.00 1.00
- (other) 0.001 0.2 0.001 0.1 -1 1.01 1.01
- subtotal 0.011 1.5 0.011 1.4 1.00 1.00
Partitioning of vtorho
- vtorho 0.093 12.7 0.093 11.8 10 1.00 1.00
- vtorho(bef. kpt loop) 0.000 0.0 0.000 0.0 10 1.00 1.00
- vtorho(bef. vtowfk) 0.001 0.1 0.001 0.1 15 0.99 0.99
- vtowfk 0.069 9.4 0.069 8.7 15 1.00 1.00
- vtorho(aft. kpt loop) 0.000 0.0 0.000 0.0 10 0.99 0.99
- vtorho(newocc) 0.015 2.0 0.015 1.9 10 1.00 1.00
- vtorho(mkrho 1) 0.008 1.0 0.008 1.0 10 1.00 1.00
- vtorho(mkrho 2) 0.001 0.1 0.001 0.1 10 0.99 0.99
- subtotal 0.093 12.7 0.093 11.8 1.00 1.00
Partitioning of vtowfk
- vtowfk 0.069 9.4 0.069 8.7 15 1.00 1.00
- cgwf 0.067 9.1 0.067 8.5 21 1.00 1.00
- vtowfk(subdiago) 0.001 0.1 0.001 0.1 21 1.00 1.00
- vtowfk(pw_orthon) 0.001 0.1 0.001 0.1 21 1.00 1.00
- vtowfk(2) 0.000 0.0 0.000 0.0 -1 1.02 1.02
- subtotal 0.069 9.4 0.069 8.7 1.00 1.00
Partitioning of cgwf
- cgwf 0.067 9.1 0.067 8.5 21 1.00 1.00
- getghc%cgwf 0.055 7.5 0.055 7.0 451 1.00 1.00
- cgwf-O(npw) 0.007 0.9 0.007 0.8 -1 1.00 1.00
- projbd%cgwf 0.005 0.6 0.005 0.6 706 1.00 1.00
- subtotal 0.067 9.1 0.067 8.5 1.00 1.00
Partitioning of getghc
- getghc 0.055 7.5 0.055 7.0 451 1.00 1.00
- fourwf%getghc 0.045 6.1 0.045 5.7 451 1.00 1.00
- nonlop%getghc 0.008 1.1 0.008 1.0 451 0.99 0.99
- getghc(/=fourXX,nonlop,fock_XX) 0.003 0.4 0.003 0.3 -1 1.06 1.06
- subtotal 0.055 7.5 0.055 7.0 1.00 1.00
Partitioning of fourwf (upwards partitioning)
- fourwf 0.048 6.5 0.048 6.1 501 1.00 1.00
- fourwf%getghc 0.045 6.1 0.045 5.7 451 1.00 1.00
- fourwf%mkrho 0.003 0.4 0.003 0.4 50 1.00 1.00
- subtotal 0.048 6.5 0.048 6.1 1.00 1.00
Partitioning of mkrho (upwards partitioning)
- mkrho 0.008 1.0 0.008 1.0 10 1.00 1.00
- mkrho%vtorho 0.008 1.0 0.008 1.0 10 1.00 1.00
- subtotal 0.008 1.0 0.008 1.0 1.00 1.00
Partitioning of inwffil
- inwffil 0.000 0.0 0.000 0.0 2 1.00 1.00
- inwffil(call newkpt) 0.000 0.0 0.000 0.0 2 1.00 1.00
- subtotal 0.000 0.0 0.000 0.0 1.00 1.00
Partitioning of newkpt
- newkpt 0.000 0.0 0.000 0.0 2 1.00 1.00
- newkpt(call wfconv) 0.000 0.0 0.000 0.0 3 1.00 1.00
- subtotal 0.000 0.0 0.000 0.0 1.01 1.01
Partitioning of newvtr
- newvtr 0.003 0.4 0.003 0.4 8 1.00 1.00
- newvtr(call prcref_PMA) 0.001 0.1 0.001 0.1 8 1.00 1.00
- newvtr(aft. prcref_PMA) 0.001 0.2 0.001 0.2 8 1.00 1.00
- subtotal 0.003 0.4 0.003 0.4 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 0.018 2.5 0.062 7.9 100 0.29 0.29
- fourdp%(other) 0.018 2.5 0.062 7.9 100 0.29 0.29
- subtotal 0.018 2.5 0.062 7.9 0.29 0.29
Partitioning of afterscfloop
- afterscfloop 0.047 6.4 0.047 6.0 2 1.00 1.00
- afterscfloop(forstr) 0.047 6.4 0.047 6.0 2 1.00 1.00
- subtotal 0.047 6.4 0.047 6.0 1.00 1.00
Partitioning of forstr
- forstr 0.047 6.4 0.047 6.0 2 1.00 1.00
- forstr(forstrnps) 0.001 0.1 0.001 0.1 2 1.00 1.00
- forstr(forces) 0.002 0.2 0.002 0.2 2 1.00 1.00
- forstr(stress) 0.045 6.1 0.045 5.7 2 1.00 1.00
- subtotal 0.047 6.4 0.047 6.0 1.00 1.00
Partitioning of forstrnps
- forstrnps 0.001 0.1 0.001 0.1 2 1.00 1.00
- forstrnps(nonlop+prep_ba 0.001 0.1 0.001 0.1 10 1.00 1.00
- subtotal 0.001 0.1 0.001 0.1 1.00 1.00
Partitioning of outscfcv
- outscfcv 0.077 10.5 0.084 10.7 2 0.91 0.91
- outscfcv(preparation) 0.000 0.1 0.000 0.1 2 1.00 1.00
- outscfcv([PAW]prtden) 0.001 0.1 0.001 0.1 2 1.00 1.00
- outscfcv(output GSR) 0.075 10.3 0.083 10.6 2 0.91 0.91
- outscfcv(prt_ebands) 0.000 0.0 0.000 0.0 2 1.00 1.00
- subtotal 0.077 10.5 0.084 10.7 0.91 0.91
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 0.001 0.1 0.001 0.1 750 1.00 1.00
-
- forstrnps:synchr 0.000 0.0 0.000 0.0 4 0.86 0.86
- mkrho :MPIrhor 0.000 0.0 0.000 0.0 10 1.07 1.07
- subtotal 0.000 0.0 0.000 0.0 1.01 1.01
Additional information
- ingeo/symgroup 0.000 0.0 0.000 0.0 2 1.00 1.00
- timana(1) 0.000 0.0 0.000 0.0 1 0.99 0.99
- total timab 0.122 16.7 0.123 15.6 90378 1.00 1.00
- fourwf 0.048 6.5 0.048 6.1 501 1.00 1.00
- mklocl(2) 0.000 0.1 0.000 0.1 2 0.99 0.99
- newocc 0.015 2.0 0.015 1.9 10 1.00 1.00
- nonlop(forstr) 0.001 0.1 0.001 0.1 10 1.00 1.00
- nonlop(total) 0.008 1.1 0.009 1.1 461 0.99 0.99
- xc:fourdp 0.003 0.4 0.003 0.4 48 1.00 1.00
timana : in multi dataset mode, the more detailed analysis is not done.
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 0.7 wall= 0.8
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.7 wall= 0.8
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