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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 19h17 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t205/t205.abi
- output file -> t205.abo
- root for input files -> t205i
- root for output files -> t205o
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 0 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 2
mpw = 184 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.970 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 0 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 2
mpw = 184 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.970 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 0 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 2
mpw = 184 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.970 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 0 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 2
mpw = 184 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.970 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr
amu 2.80855000E+01
bandpp 3
diemac 1.20000000E+01
ecut 5.80000000E+00 Hartree
enunit 2
- fftalg 512
intxc 1
jdtset 1 2 3 4
kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 2.00000000E+00 2.00000000E+00
kptnrm 4.00000000E+00
kptopt 0
P mkmem 2
natom 2
nband 6
ndtset 4
ngfft 16 16 16
nkpt 2
nline 3
nblock_lobpcg 2
nstep 10
nsym 24
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occopt 0
ortalg1 -2
ortalg2 -2
ortalg3 2
ortalg4 2
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0
0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1
0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1
1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
-1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0
0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
timopt -1
tolmxf 1.00000000E-04
tolwfr 1.00000000E-20
typat 1 1
wfoptalg1 114
wfoptalg2 114
wfoptalg3 4
wfoptalg4 4
wtk 0.25000 0.75000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577509753E+00 1.3577509753E+00 1.3577509753E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657775000E+00 2.5657775000E+00 2.5657775000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 184, }
cutoff_energies: {ecut: 5.8, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315550 5.1315550 G(1)= -0.0974364 0.0974364 0.0974364
R(2)= 5.1315550 0.0000000 5.1315550 G(2)= 0.0974364 -0.0974364 0.0974364
R(3)= 5.1315550 5.1315550 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
Unit cell volume ucvol= 2.7025701E+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)= 5.800 => boxcut(ratio)= 2.03365
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.psp
- Si Fri Oct 08 11:18:59 1993
- 14.00000 4.00000 930920 znucl, zion, pspdat
1 1 2 2 2001 0.00050 pspcod,pspxc,lmax,lloc,mmax,r2well
0 19.464 25.000 2 1.8971118 l,e99.0,e99.9,nproj,rcpsp
0.00112760 6.14571089 4.47651660 29.74712295 rms, ekb1, ekb2, epsatm
1 21.459 28.812 2 1.8971118 l,e99.0,e99.9,nproj,rcpsp
0.00119946 3.20906540 2.09352485 19.11150542 rms, ekb1, ekb2, epsatm
2 8.223 21.459 0 1.8971118 l,e99.0,e99.9,nproj,rcpsp
0.00098688 0.00000000 0.00000000 -3.97301006 rms, ekb1, ekb2, epsatm
1.70000000000000 0.22513330685109 0.96523597101781 rchrg,fchrg,qchrg
pspatm : epsatm= -3.97301006
--- l ekb(1:nproj) -->
0 6.145711 4.476517
1 3.209065 2.093525
pspatm: atomic psp has been read and splines computed
-6.35681610E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 182.250 182.224
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 114, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5848264235362 -8.585E+00 4.998E-04 1.918E+00
ETOT 2 -8.5877946652609 -2.968E-03 2.250E-06 4.864E-02
ETOT 3 -8.5878398388394 -4.517E-05 1.970E-07 9.985E-04
ETOT 4 -8.5878404672824 -6.284E-07 3.004E-08 1.981E-05
ETOT 5 -8.5878404901607 -2.288E-08 1.881E-09 9.270E-07
ETOT 6 -8.5878404920539 -1.893E-09 7.551E-11 3.906E-10
ETOT 7 -8.5878404920565 -2.608E-12 9.863E-12 3.346E-12
ETOT 8 -8.5878404920565 2.487E-14 7.855E-13 2.700E-13
ETOT 9 -8.5878404920565 2.132E-14 1.459E-13 2.098E-15
ETOT 10 -8.5878404920565 2.309E-14 1.500E-14 3.352E-17
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.10725751E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.10725751E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.10725751E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum residual= 1.500E-14 exceeds tolwfr= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315550, 5.1315550, ]
- [ 5.1315550, 0.0000000, 5.1315550, ]
- [ 5.1315550, 5.1315550, 0.0000000, ]
lattice_lengths: [ 7.25711, 7.25711, 7.25711, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7025701E+02
convergence: {deltae: 2.309E-14, res2: 3.352E-17, residm: 1.500E-14, diffor: null, }
etotal : -8.58784049E+00
entropy : 0.00000000E+00
fermie : 2.37456588E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.10725751E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.10725751E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.10725751E-05, ]
pressure_GPa: 9.1419E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 4.09939888E-31, -4.09939888E-31, -1.22981966E-30, ]
- [ -4.09939888E-31, 4.09939888E-31, 1.22981966E-30, ]
force_length_stats: {min: 1.35961679E-30, max: 1.35961679E-30, mean: 1.35961679E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.79937820
2 2.00000 1.79937820
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.700E-16; max= 14.999E-15
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 7.6814E-30; max dE/dt= 1.6829E-29; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35775097531303 1.35775097531303 1.35775097531303
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 7.8497512E-31 1.2298197E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 4.0365040E-29 6.3239864E-29 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.263110000000 10.263110000000 10.263110000000 bohr
= 5.431003901252 5.431003901252 5.431003901252 angstroms
prteigrs : about to open file t205o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.23746 Average Vxc (hartree)= -0.35073
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.15179 0.11761 0.23746 0.23746 0.33688 0.39443
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 6.46152 Average Vxc (eV)= -9.54390
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-4.13042 3.20039 6.46152 6.46152 9.16701 10.73303
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.96592923308406E+00
hartree : 5.19866988507877E-01
xc : -3.30418305371565E+00
Ewald energy : -8.39791921808003E+00
psp_core : -2.35213740359409E-01
local_psp : -2.03259241327902E+00
non_local_psp : 1.89627171178571E+00
total_energy : -8.58784049205646E+00
total_energy_eV : -2.33687024157800E+02
band_energy : 6.07782700497711E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.10725751E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.10725751E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.10725751E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.1419E-01 GPa]
- sigma(1 1)= -9.14186569E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.14186569E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.14186569E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 2, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 184, }
cutoff_energies: {ecut: 5.8, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315550 5.1315550 G(1)= -0.0974364 0.0974364 0.0974364
R(2)= 5.1315550 0.0000000 5.1315550 G(2)= 0.0974364 -0.0974364 0.0974364
R(3)= 5.1315550 5.1315550 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
Unit cell volume ucvol= 2.7025701E+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)= 5.800 => boxcut(ratio)= 2.03365
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 182.250 182.224
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 114, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5848264235362 -8.585E+00 4.998E-04 1.918E+00
ETOT 2 -8.5877946652609 -2.968E-03 2.250E-06 4.864E-02
ETOT 3 -8.5878398388394 -4.517E-05 1.970E-07 9.985E-04
ETOT 4 -8.5878404672824 -6.284E-07 3.004E-08 1.981E-05
ETOT 5 -8.5878404901607 -2.288E-08 1.881E-09 9.270E-07
ETOT 6 -8.5878404920539 -1.893E-09 7.551E-11 3.906E-10
ETOT 7 -8.5878404920565 -2.608E-12 9.863E-12 3.346E-12
ETOT 8 -8.5878404920565 2.487E-14 7.855E-13 2.700E-13
ETOT 9 -8.5878404920565 2.132E-14 1.459E-13 2.098E-15
ETOT 10 -8.5878404920565 2.309E-14 1.500E-14 3.352E-17
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.10725751E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.10725751E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.10725751E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum residual= 1.500E-14 exceeds tolwfr= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315550, 5.1315550, ]
- [ 5.1315550, 0.0000000, 5.1315550, ]
- [ 5.1315550, 5.1315550, 0.0000000, ]
lattice_lengths: [ 7.25711, 7.25711, 7.25711, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7025701E+02
convergence: {deltae: 2.309E-14, res2: 3.352E-17, residm: 1.500E-14, diffor: null, }
etotal : -8.58784049E+00
entropy : 0.00000000E+00
fermie : 2.37456588E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.10725751E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.10725751E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.10725751E-05, ]
pressure_GPa: 9.1419E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 4.09939888E-31, -4.09939888E-31, -1.22981966E-30, ]
- [ -4.09939888E-31, 4.09939888E-31, 1.22981966E-30, ]
force_length_stats: {min: 1.35961679E-30, max: 1.35961679E-30, mean: 1.35961679E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.79937820
2 2.00000 1.79937820
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.700E-16; max= 14.999E-15
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 7.6814E-30; max dE/dt= 1.6829E-29; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35775097531303 1.35775097531303 1.35775097531303
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 7.8497512E-31 1.2298197E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 4.0365040E-29 6.3239864E-29 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.263110000000 10.263110000000 10.263110000000 bohr
= 5.431003901252 5.431003901252 5.431003901252 angstroms
prteigrs : about to open file t205o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.23746 Average Vxc (hartree)= -0.35073
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.15179 0.11761 0.23746 0.23746 0.33688 0.39443
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 6.46152 Average Vxc (eV)= -9.54390
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-4.13042 3.20039 6.46152 6.46152 9.16701 10.73303
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 : 2.96592923308406E+00
hartree : 5.19866988507877E-01
xc : -3.30418305371565E+00
Ewald energy : -8.39791921808003E+00
psp_core : -2.35213740359409E-01
local_psp : -2.03259241327902E+00
non_local_psp : 1.89627171178571E+00
total_energy : -8.58784049205646E+00
total_energy_eV : -2.33687024157800E+02
band_energy : 6.07782700497711E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.10725751E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.10725751E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.10725751E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.1419E-01 GPa]
- sigma(1 1)= -9.14186569E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.14186569E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.14186569E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 2, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 184, }
cutoff_energies: {ecut: 5.8, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315550 5.1315550 G(1)= -0.0974364 0.0974364 0.0974364
R(2)= 5.1315550 0.0000000 5.1315550 G(2)= 0.0974364 -0.0974364 0.0974364
R(3)= 5.1315550 5.1315550 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
Unit cell volume ucvol= 2.7025701E+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)= 5.800 => boxcut(ratio)= 2.03365
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 182.250 182.224
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 4, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5848057282339 -8.585E+00 1.287E-04 1.926E+00
ETOT 2 -8.5877961045443 -2.990E-03 3.098E-07 4.770E-02
ETOT 3 -8.5878398646717 -4.376E-05 1.471E-08 1.008E-03
ETOT 4 -8.5878404785082 -6.138E-07 1.269E-09 1.391E-05
ETOT 5 -8.5878404912128 -1.270E-08 1.072E-10 4.079E-07
ETOT 6 -8.5878404920558 -8.430E-10 6.803E-12 3.613E-10
ETOT 7 -8.5878404920565 -7.105E-13 7.776E-13 9.700E-13
ETOT 8 -8.5878404920565 1.599E-14 5.802E-14 4.699E-15
ETOT 9 -8.5878404920565 -1.066E-14 7.499E-15 1.469E-17
ETOT 10 -8.5878404920565 -2.842E-14 5.391E-16 4.307E-19
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.10725745E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.10725745E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.10725745E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum residual= 5.391E-16 exceeds tolwfr= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315550, 5.1315550, ]
- [ 5.1315550, 0.0000000, 5.1315550, ]
- [ 5.1315550, 5.1315550, 0.0000000, ]
lattice_lengths: [ 7.25711, 7.25711, 7.25711, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7025701E+02
convergence: {deltae: -2.842E-14, res2: 4.307E-19, residm: 5.391E-16, diffor: null, }
etotal : -8.58784049E+00
entropy : 0.00000000E+00
fermie : 2.37456588E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.10725745E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.10725745E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.10725745E-05, ]
pressure_GPa: 9.1419E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -1.22981966E-30, 1.22981966E-30, -4.09939888E-31, ]
- [ 1.22981966E-30, -1.22981966E-30, 4.09939888E-31, ]
force_length_stats: {min: 1.78688654E-30, max: 1.78688654E-30, mean: 1.78688654E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.79937820
2 2.00000 1.79937820
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.995E-18; max= 53.912E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 5.9500E-30; max dE/dt= 8.4145E-30; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35775097531303 1.35775097531303 1.35775097531303
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.0316594E-30 1.2298197E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 5.3050056E-29 6.3239864E-29 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.263110000000 10.263110000000 10.263110000000 bohr
= 5.431003901252 5.431003901252 5.431003901252 angstroms
prteigrs : about to open file t205o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.23746 Average Vxc (hartree)= -0.35073
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.15179 0.11761 0.23746 0.23746 0.33688 0.39443
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 6.46152 Average Vxc (eV)= -9.54390
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-4.13042 3.20039 6.46152 6.46152 9.16701 10.73303
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 : 2.96592923305406E+00
hartree : 5.19866988406136E-01
xc : -3.30418305366122E+00
Ewald energy : -8.39791921808003E+00
psp_core : -2.35213740359409E-01
local_psp : -2.03259241270593E+00
non_local_psp : 1.89627171128986E+00
total_energy : -8.58784049205654E+00
total_energy_eV : -2.33687024157802E+02
band_energy : 6.07782700506451E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.10725745E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.10725745E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.10725745E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.1419E-01 GPa]
- sigma(1 1)= -9.14186549E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.14186549E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.14186549E-01 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: 2, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 184, }
cutoff_energies: {ecut: 5.8, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315550 5.1315550 G(1)= -0.0974364 0.0974364 0.0974364
R(2)= 5.1315550 0.0000000 5.1315550 G(2)= 0.0974364 -0.0974364 0.0974364
R(3)= 5.1315550 5.1315550 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
Unit cell volume ucvol= 2.7025701E+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)= 5.800 => boxcut(ratio)= 2.03365
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 182.250 182.224
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 4, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5848057282339 -8.585E+00 1.287E-04 1.926E+00
ETOT 2 -8.5877961045443 -2.990E-03 3.098E-07 4.770E-02
ETOT 3 -8.5878398646717 -4.376E-05 1.471E-08 1.008E-03
ETOT 4 -8.5878404785082 -6.138E-07 1.269E-09 1.391E-05
ETOT 5 -8.5878404912128 -1.270E-08 1.072E-10 4.079E-07
ETOT 6 -8.5878404920558 -8.430E-10 6.803E-12 3.613E-10
ETOT 7 -8.5878404920565 -7.105E-13 7.776E-13 9.700E-13
ETOT 8 -8.5878404920565 1.599E-14 5.802E-14 4.699E-15
ETOT 9 -8.5878404920565 -1.066E-14 7.499E-15 1.469E-17
ETOT 10 -8.5878404920565 -2.842E-14 5.391E-16 4.307E-19
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.10725745E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.10725745E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.10725745E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum residual= 5.391E-16 exceeds tolwfr= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315550, 5.1315550, ]
- [ 5.1315550, 0.0000000, 5.1315550, ]
- [ 5.1315550, 5.1315550, 0.0000000, ]
lattice_lengths: [ 7.25711, 7.25711, 7.25711, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7025701E+02
convergence: {deltae: -2.842E-14, res2: 4.307E-19, residm: 5.391E-16, diffor: null, }
etotal : -8.58784049E+00
entropy : 0.00000000E+00
fermie : 2.37456588E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.10725745E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.10725745E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.10725745E-05, ]
pressure_GPa: 9.1419E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -1.22981966E-30, 1.22981966E-30, -4.09939888E-31, ]
- [ 1.22981966E-30, -1.22981966E-30, 4.09939888E-31, ]
force_length_stats: {min: 1.78688654E-30, max: 1.78688654E-30, mean: 1.78688654E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.79937820
2 2.00000 1.79937820
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.995E-18; max= 53.912E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 5.9500E-30; max dE/dt= 8.4145E-30; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35775097531303 1.35775097531303 1.35775097531303
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.0316594E-30 1.2298197E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 5.3050056E-29 6.3239864E-29 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.263110000000 10.263110000000 10.263110000000 bohr
= 5.431003901252 5.431003901252 5.431003901252 angstroms
prteigrs : about to open file t205o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.23746 Average Vxc (hartree)= -0.35073
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.15179 0.11761 0.23746 0.23746 0.33688 0.39443
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 6.46152 Average Vxc (eV)= -9.54390
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-4.13042 3.20039 6.46152 6.46152 9.16701 10.73303
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.96592923305406E+00
hartree : 5.19866988406136E-01
xc : -3.30418305366122E+00
Ewald energy : -8.39791921808003E+00
psp_core : -2.35213740359409E-01
local_psp : -2.03259241270593E+00
non_local_psp : 1.89627171128986E+00
total_energy : -8.58784049205654E+00
total_energy_eV : -2.33687024157802E+02
band_energy : 6.07782700506451E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.10725745E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.10725745E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.10725745E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.1419E-01 GPa]
- sigma(1 1)= -9.14186549E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.14186549E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.14186549E-01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr
amu 2.80855000E+01
bandpp 3
diemac 1.20000000E+01
ecut 5.80000000E+00 Hartree
enunit 2
etotal1 -8.5878404921E+00
etotal2 -8.5878404921E+00
etotal3 -8.5878404921E+00
etotal4 -8.5878404921E+00
fcart1 4.0993988773E-31 -4.0993988773E-31 -1.2298196632E-30
-4.0993988773E-31 4.0993988773E-31 1.2298196632E-30
fcart2 4.0993988773E-31 -4.0993988773E-31 -1.2298196632E-30
-4.0993988773E-31 4.0993988773E-31 1.2298196632E-30
fcart3 -1.2298196632E-30 1.2298196632E-30 -4.0993988773E-31
1.2298196632E-30 -1.2298196632E-30 4.0993988773E-31
fcart4 -1.2298196632E-30 1.2298196632E-30 -4.0993988773E-31
1.2298196632E-30 -1.2298196632E-30 4.0993988773E-31
- fftalg 512
intxc 1
jdtset 1 2 3 4
kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 2.00000000E+00 2.00000000E+00
kptnrm 4.00000000E+00
kptopt 0
P mkmem 2
natom 2
nband 6
ndtset 4
ngfft 16 16 16
nkpt 2
nline 3
nblock_lobpcg 2
nstep 10
nsym 24
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occopt 0
ortalg1 -2
ortalg2 -2
ortalg3 2
ortalg4 2
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 216
strten1 -3.1072575128E-05 -3.1072575128E-05 -3.1072575128E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -3.1072575128E-05 -3.1072575128E-05 -3.1072575128E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -3.1072574481E-05 -3.1072574481E-05 -3.1072574481E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -3.1072574481E-05 -3.1072574481E-05 -3.1072574481E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0
0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1
0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1
1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
-1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0
0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
timopt -1
tolmxf 1.00000000E-04
tolwfr 1.00000000E-20
typat 1 1
wfoptalg1 114
wfoptalg2 114
wfoptalg3 4
wfoptalg4 4
wtk 0.25000 0.75000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577509753E+00 1.3577509753E+00 1.3577509753E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657775000E+00 2.5657775000E+00 2.5657775000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
Test the timer :
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
- CPU time = 1.4213E-06 sec, Wall time = 1.4227E-06 sec
- Total cpu time (s,m,h): 1.1 0.02 0.000
- Total wall clock time (s,m,h): 1.2 0.02 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 = 1.1, wall_time = 1.2
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- get_dtsets_pspheads 0.200 17.9 0.202 17.1 1 -1.00 0.99 0.99
- pspini 0.196 17.5 0.196 16.6 4 -1.00 1.00 1.00
- timing timab 0.123 11.0 0.123 10.4 12 -1.00 1.00 1.00
- fourwf%(pot) 0.095 8.5 0.096 8.1 746 -1.00 1.00 1.00
- ewald 0.037 3.3 0.037 3.1 4 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.035 3.2 0.035 3.0 1 -1.00 1.00 1.00
- stress 0.030 2.7 0.030 2.5 4 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.028 2.5 0.028 2.4 4 -1.00 1.00 1.00
- abinit(outvars) 0.026 2.3 0.026 2.2 1 -1.00 1.00 1.00
- nonlop(apply) 0.023 2.1 0.023 2.0 746 -1.00 1.00 1.00
- fourdp 0.023 2.1 0.042 3.6 388 -1.00 0.54 0.54
- abinit(after driver) 0.022 2.0 0.022 1.9 1 -1.00 0.99 0.99
- xc:pot/=fourdp 0.014 1.3 0.014 1.2 44 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.011 1.0 0.011 0.9 1 -1.00 0.96 0.96
- fourwf%(den) 0.008 0.7 0.008 0.7 320 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.005 0.4 0.005 0.4 -1 -1.00 1.05 1.05
- vtowfk(ssdiag) 0.004 0.3 0.004 0.3 -1 -1.00 1.00 1.00
- symrhg(no FFT) 0.003 0.3 0.003 0.3 40 -1.00 1.00 1.00
- mkcore 0.003 0.3 0.003 0.3 12 -1.00 1.00 1.00
- forces 0.002 0.2 0.002 0.2 4 -1.00 1.00 1.00
- nonlop(forces) 0.002 0.2 0.002 0.2 48 -1.00 0.99 0.99
- mkffnl 0.002 0.1 0.002 0.1 88 -1.00 0.99 0.99
- scfcv-scprqt 0.001 0.1 0.001 0.1 40 -1.00 0.99 0.99
- nonlop(forstr) 0.001 0.1 0.001 0.1 16 -1.00 1.00 1.00
- setsym 0.001 0.1 0.001 0.1 4 -1.00 1.00 1.00
- vtowfk(contrib) 0.001 0.1 0.001 0.1 80 -1.00 1.04 1.04
- newkpt(excl. rwwf ) 0.001 0.1 0.001 0.0 -1 -1.00 0.99 0.99
- vtowfk (1) 0.000 0.0 0.000 0.0 80 -1.00 1.06 1.06
- kpgsph 0.000 0.0 0.000 0.0 16 -1.00 1.05 1.05
- inwffil(excl. calls) 0.000 0.0 0.000 0.0 4 -1.00 1.06 1.06
- others (130) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
-
- subtotal 0.898 80.3 0.920 77.9 0.98 0.98
- 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 = 1.1, wall_time = 1.2
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- get_dtsets_pspheads 0.200 17.9 0.202 17.1 1 -1.00 0.99 0.99
- pspini 0.196 17.5 0.196 16.6 4 -1.00 1.00 1.00
- timing timab 0.123 11.0 0.123 10.4 12 -1.00 1.00 1.00
- fourwf%(pot) 0.095 8.5 0.096 8.1 746 -1.00 1.00 1.00
- ewald 0.037 3.3 0.037 3.1 4 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.035 3.2 0.035 3.0 1 -1.00 1.00 1.00
- stress 0.030 2.7 0.030 2.5 4 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.028 2.5 0.028 2.4 4 -1.00 1.00 1.00
- abinit(outvars) 0.026 2.3 0.026 2.2 1 -1.00 1.00 1.00
- nonlop(apply) 0.023 2.1 0.023 2.0 746 -1.00 1.00 1.00
- fourdp 0.023 2.1 0.042 3.6 388 -1.00 0.54 0.54
- abinit(after driver) 0.022 2.0 0.022 1.9 1 -1.00 0.99 0.99
- xc:pot/=fourdp 0.014 1.3 0.014 1.2 44 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.011 1.0 0.011 0.9 1 -1.00 0.96 0.96
- fourwf%(den) 0.008 0.7 0.008 0.7 320 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.005 0.4 0.005 0.4 -1 -1.00 1.05 1.05
- vtowfk(ssdiag) 0.004 0.3 0.004 0.3 -1 -1.00 1.00 1.00
- symrhg(no FFT) 0.003 0.3 0.003 0.3 40 -1.00 1.00 1.00
- mkcore 0.003 0.3 0.003 0.3 12 -1.00 1.00 1.00
- forces 0.002 0.2 0.002 0.2 4 -1.00 1.00 1.00
- nonlop(forces) 0.002 0.2 0.002 0.2 48 -1.00 0.99 0.99
- mkffnl 0.002 0.1 0.002 0.1 88 -1.00 0.99 0.99
- scfcv-scprqt 0.001 0.1 0.001 0.1 40 -1.00 0.99 0.99
- nonlop(forstr) 0.001 0.1 0.001 0.1 16 -1.00 1.00 1.00
- setsym 0.001 0.1 0.001 0.1 4 -1.00 1.00 1.00
- vtowfk(contrib) 0.001 0.1 0.001 0.1 80 -1.00 1.04 1.04
- newkpt(excl. rwwf ) 0.001 0.1 0.001 0.0 -1 -1.00 0.99 0.99
- vtowfk (1) 0.000 0.0 0.000 0.0 80 -1.00 1.06 1.06
- kpgsph 0.000 0.0 0.000 0.0 16 -1.00 1.05 1.05
- inwffil(excl. calls) 0.000 0.0 0.000 0.0 4 -1.00 1.06 1.06
- others (130) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
- subtotal 0.898 80.3 0.920 77.9 0.98 0.98
Partitioning of abinit
- abinit 1.117 100.0 1.181 100.0 1 0.95 0.95
- abinit(init,iofn1,herald) 0.011 1.0 0.011 0.9 1 0.96 0.96
- get_dtsets_pspheads 0.200 17.9 0.202 17.1 1 0.99 0.99
- abinit(outvars) 0.026 2.3 0.026 2.2 1 1.00 1.00
- abinit(chkinp,chkvars) 0.035 3.2 0.035 3.0 1 1.00 1.00
- driver 0.691 61.8 0.752 63.6 1 0.92 0.92
- abinit(after driver) 0.022 2.0 0.022 1.9 1 0.99 0.99
- timing timab 0.123 11.0 0.123 10.4 12 1.00 1.00
- (other) 0.010 0.9 0.010 0.8 -1 1.00 1.00
- subtotal 1.117 100.0 1.181 100.0 0.95 0.95
Partitioning of driver
- driver 0.691 61.8 0.752 63.6 1 0.92 0.92
- driver(bef. select case) 0.001 0.1 0.001 0.1 4 0.76 0.76
- (other) 0.690 61.7 0.750 63.5 -1 0.92 0.92
- subtotal 0.691 61.8 0.752 63.6 0.92 0.92
Partitioning of gstateimg+gstate
- gstateimg 0.689 61.7 0.750 63.5 4 0.92 0.92
- gstate(1) 0.003 0.2 0.003 0.2 8 1.00 1.00
- gstate(pspini) 0.196 17.5 0.196 16.6 4 1.00 1.00
- gstate(init rhor rhog) 0.012 1.1 0.032 2.7 4 0.39 0.39
- gstate(...scfcv) 0.471 42.1 0.512 43.3 4 0.92 0.92
- gstate(prt gap) 0.000 0.0 0.000 0.0 4 1.00 1.00
- gstate(prtwf) 0.001 0.1 0.001 0.1 4 1.00 1.00
- gstate(clnup1) 0.005 0.4 0.005 0.4 4 1.00 1.00
- gstate(DDB) 0.002 0.1 0.002 0.1 4 1.00 1.00
- subtotal 0.689 61.7 0.750 63.5 0.92 0.92
Partitioning of scfcv_core
- scfcv_core 0.471 42.1 0.512 43.3 4 0.92 0.92
- scfcv_core(before nstep loop) 0.002 0.1 0.002 0.1 4 1.00 1.00
- scfcv_core(setvtr) 0.041 3.7 0.041 3.5 40 1.00 1.00
- scfcv_core(vtorho(f)) 0.241 21.6 0.241 20.4 40 1.00 1.00
- scfcv-scprqt 0.001 0.1 0.001 0.1 40 0.99 0.99
- scfcv_core(rhotov) 0.022 1.9 0.022 1.8 40 1.00 1.00
- scfcv_core(mix pot) 0.010 0.9 0.010 0.8 40 1.00 1.00
- scfcv_core(afterscfloop) 0.034 3.1 0.034 2.9 4 1.00 1.00
- scfcv_core(outscfcv) 0.118 10.5 0.159 13.4 4 0.74 0.74
- (other) 0.001 0.1 0.001 0.1 -1 1.00 1.00
- subtotal 0.471 42.1 0.512 43.3 0.92 0.92
Partitioning of rhotov
- rhotov 0.022 1.9 0.022 1.8 40 1.00 1.00
- rhotov(rhotoxc) 0.017 1.6 0.017 1.5 40 1.00 1.00
- rhotov(other) 0.001 0.1 0.001 0.1 40 0.98 0.98
- (other) 0.003 0.2 0.002 0.2 -1 1.01 1.01
- subtotal 0.022 1.9 0.022 1.8 1.00 1.00
Partitioning of vtorho
- vtorho 0.241 21.6 0.241 20.4 40 1.00 1.00
- vtorho(bef. spin loop) 0.000 0.0 0.000 0.0 40 0.97 0.97
- vtorho(bef. kpt loop) 0.000 0.0 0.000 0.0 40 1.01 1.01
- vtorho(bef. vtowfk) 0.002 0.2 0.002 0.2 80 1.00 1.00
- vtowfk 0.228 20.4 0.228 19.3 80 1.00 1.00
- vtorho(aft. kpt loop) 0.000 0.0 0.000 0.0 40 0.99 0.99
- vtorho(mkrho 2) 0.008 0.7 0.008 0.7 80 1.00 1.00
- (other) 0.001 0.1 0.001 0.1 -1 1.02 1.02
- subtotal 0.241 21.6 0.241 20.4 1.00 1.00
Partitioning of vtowfk
- vtowfk 0.228 20.4 0.228 19.3 80 1.00 1.00
- lobpcgwf 0.084 7.5 0.084 7.1 48 1.00 1.00
- vtowfk(subdiago) 0.000 0.0 0.000 0.0 48 0.99 0.99
- vtowfk(pw_orthon) 0.002 0.2 0.002 0.2 96 1.00 1.00
- vtowfk(2) 0.132 11.9 0.133 11.2 -1 1.00 1.00
- fourwf%vtowfk 0.008 0.7 0.008 0.7 320 1.00 1.00
- vtowfk(3) 0.001 0.1 0.001 0.1 -1 1.05 1.05
- subtotal 0.228 20.4 0.228 19.3 1.00 1.00
Partitioning of getghc
- getghc 0.124 11.1 0.124 10.5 746 1.00 1.00
- fourwf%getghc 0.095 8.5 0.096 8.1 746 1.00 1.00
- nonlop%getghc 0.023 2.1 0.023 2.0 746 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.005 0.4 0.005 0.4 -1 1.05 1.05
- subtotal 0.124 11.1 0.124 10.5 1.00 1.00
Partitioning of fourwf (upwards partitioning)
- fourwf 0.104 9.3 0.104 8.8 1066 1.00 1.00
- fourwf%getghc 0.095 8.5 0.096 8.1 746 1.00 1.00
- fourwf%vtowfk 0.008 0.7 0.008 0.7 320 1.00 1.00
- subtotal 0.104 9.3 0.104 8.8 1.00 1.00
Partitioning of inwffil
- inwffil 0.001 0.1 0.001 0.1 4 1.00 1.00
- inwffil(call newkpt) 0.001 0.1 0.001 0.1 4 1.00 1.00
- subtotal 0.001 0.1 0.001 0.1 1.00 1.00
Partitioning of newkpt
- newkpt 0.001 0.1 0.001 0.1 4 1.00 1.00
- newkpt(call wfconv) 0.001 0.0 0.001 0.0 8 1.00 1.00
- subtotal 0.001 0.1 0.001 0.0 0.99 0.99
Partitioning of newvtr
- newvtr 0.010 0.9 0.010 0.8 40 1.00 1.00
- newvtr(before selection) 0.000 0.0 0.000 0.0 40 1.00 1.00
- newvtr(call prcref_PMA) 0.003 0.3 0.003 0.3 40 1.00 1.00
- newvtr(aft. prcref_PMA) 0.006 0.5 0.006 0.5 40 1.00 1.00
- (other) 0.000 0.0 0.000 0.0 -1 1.08 1.08
- subtotal 0.010 0.9 0.010 0.8 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 0.023 2.1 0.042 3.6 388 0.54 0.54
- fourdp%(other) 0.023 2.1 0.042 3.6 388 0.54 0.54
- subtotal 0.023 2.1 0.042 3.6 0.54 0.54
Partitioning of afterscfloop
- afterscfloop 0.034 3.1 0.034 2.9 4 1.00 1.00
- afterscfloop(forstr) 0.034 3.1 0.034 2.9 4 1.00 1.00
- subtotal 0.034 3.1 0.034 2.9 1.00 1.00
Partitioning of forstr
- forstr 0.034 3.1 0.034 2.9 4 1.00 1.00
- forstr(forstrnps) 0.002 0.2 0.002 0.2 4 1.00 1.00
- forstr(forces) 0.002 0.2 0.002 0.2 4 1.00 1.00
- forstr(stress) 0.030 2.7 0.030 2.5 4 1.00 1.00
- subtotal 0.034 3.1 0.034 2.9 1.00 1.00
Partitioning of forstrnps
- forstrnps 0.002 0.2 0.002 0.2 4 1.00 1.00
- forstrnps(nonlop+prep_ba 0.001 0.1 0.001 0.1 16 1.00 1.00
- subtotal 0.002 0.2 0.002 0.2 1.00 1.00
Partitioning of outscfcv
- outscfcv 0.118 10.5 0.159 13.4 4 0.74 0.74
- outscfcv(preparation) 0.000 0.0 0.000 0.0 4 1.00 1.00
- outscfcv([PAW]prtden) 0.001 0.1 0.027 2.3 4 0.03 0.03
- outscfcv(output GSR) 0.116 10.4 0.131 11.1 4 0.88 0.88
- outscfcv(prt_ebands) 0.000 0.0 0.000 0.0 4 0.99 0.99
- subtotal 0.118 10.5 0.159 13.4 0.74 0.74
Partitioning of lobpcgwf2 core engine
- lobpcgwf2 0.131 11.8 0.131 11.1 48 1.00 1.00
- lobpcg_Bortho(X) 0.002 0.2 0.002 0.2 96 1.00 1.00
- lobpcg_Bortho(XW) 0.003 0.3 0.003 0.3 96 1.00 1.00
- lobpcg_Bortho(XWP) 0.009 0.8 0.009 0.8 188 1.00 1.00
- lobpcg_Bortho(Xall) 0.002 0.1 0.002 0.1 48 1.00 1.00
- lobpcg_RR(X) 0.004 0.3 0.004 0.3 96 1.00 1.00
- lobpcg_RR(XW) 0.008 0.7 0.008 0.7 96 1.00 1.00
- lobpcg_RR(XWP) 0.020 1.8 0.020 1.7 188 1.00 1.00
- lobpcg_RR(Xall) 0.002 0.2 0.002 0.2 48 1.00 1.00
- lobpcg_init 0.001 0.1 0.001 0.1 48 1.01 1.01
- lobpcg_copy 0.001 0.1 0.001 0.1 384 1.00 1.00
- lobpcg_orthoWrtPrev 0.002 0.2 0.002 0.2 192 0.99 0.99
- lobpcg_nbdbuf 0.001 0.1 0.001 0.1 380 0.99 0.99
- lobpcg_nonlop 0.002 0.2 0.002 0.2 48 1.00 1.00
- lobpcg_maxResidu 0.002 0.2 0.002 0.2 760 1.00 1.00
- lobpcg_run@getAX_BX 0.066 5.9 0.066 5.6 380 1.00 1.00
- lobpcg_pcond 0.002 0.1 0.002 0.1 380 1.00 1.00
- subtotal 0.128 11.5 0.128 10.8 1.00 1.00
Partitioning of low-level xgBlock type
- xgBlock_gemm(blas) 0.016 1.4 0.016 1.4 4604 0.99 0.99
- xgBlock_trsm 0.007 0.6 0.007 0.6 1284 1.00 1.00
- xgBlock_potrf 0.001 0.0 0.001 0.0 428 1.00 1.00
- xgBlock_zero 0.002 0.2 0.002 0.2 2384 1.00 1.00
- xgBlock_zero_im_g0 0.003 0.3 0.003 0.3 4272 1.00 1.00
- xgBlock_heevd 0.001 0.1 0.001 0.1 144 0.98 0.98
- xgBlock_hegvd 0.003 0.3 0.003 0.3 284 0.99 0.99
- xgBlock_copy 0.003 0.3 0.003 0.3 3376 1.01 1.01
- xgBlock_cshift 0.000 0.0 0.000 0.0 284 0.99 0.99
- xgBlock_gemm(mpi) 0.002 0.2 0.002 0.1 2276 1.02 1.02
- xgBlock_apply_diag 0.001 0.1 0.001 0.1 380 1.01 1.01
- xgBlock_colwiseMul 0.000 0.0 0.000 0.0 380 0.98 0.98
- xgBlock_colwiseCymax 0.000 0.0 0.000 0.0 380 0.96 0.96
- xgBlock_colwiseNorm2 0.000 0.0 0.000 0.0 380 1.00 1.00
- xgBlock_minmax 0.000 0.0 0.000 0.0 380 0.98 0.98
- subtotal 0.025 2.2 0.025 2.1 1.00 1.00
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 0.001 0.1 0.001 0.1 1181 1.03 1.03
-
- forstrnps:synchr 0.000 0.0 0.000 0.0 8 1.05 1.05
- subtotal 0.000 0.0 0.000 0.0 1.05 1.05
Additional information
- timana(1) 0.000 0.0 0.000 0.0 1 1.01 1.01
- total timab 0.171 15.3 0.171 14.5 120071 1.00 1.00
- fourwf 0.104 9.3 0.104 8.8 1066 1.00 1.00
- mklocl(2) 0.000 0.0 0.000 0.0 4 1.00 1.00
- nonlop(forstr) 0.001 0.1 0.001 0.1 16 1.00 1.00
- nonlop(total) 0.027 2.4 0.027 2.3 810 1.00 1.00
- xc:fourdp 0.005 0.5 0.005 0.4 176 1.00 1.00
Additional information about diagonalization algorithm segments
- RayleighRitz@diago 0.005 0.4 0.005 0.4 428 1.00 1.00
- RayleighRitz@gemm_1 0.013 1.2 0.013 1.1 428 1.00 1.00
- RayleighRitz@gemm_2 0.014 1.3 0.014 1.2 428 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] 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= 1.2
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Calculation completed.
.Delivered 4 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.1 wall= 1.2
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