scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/paral/Refs/t33_MPI4.abo

1008 lines
48 KiB
Plaintext
Raw Permalink Blame History

.Version 10.2.6.3 of ABINIT, released Nov 2024.
.(MPI version, prepared for a x86_64_linux_gnu9.1 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 : Mon 16 Dec 2024.
- ( at 18h22 )
- input file -> /tmp/abinit/fix-bandpp_debug/Test_suite/paral_t33_MPI4/t33.abi
- output file -> t33_MPI4.abo
- root for input files -> t33_MPI4i
- root for output files -> t33_MPI4o
DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 1
mpw = 54 nfft = 13824 nkpt = 1
================================================================================
P This job should need less than 5.175 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 1
mpw = 54 nfft = 13824 nkpt = 1
================================================================================
P This job should need less than 5.175 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 3 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 1
mpw = 56 nfft = 6912 nkpt = 1
================================================================================
P This job should need less than 3.190 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.016 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
================================================================================
DATASET 4 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 1
mpw = 56 nfft = 6912 nkpt = 1
================================================================================
P This job should need less than 3.190 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.016 Mbytes ; DEN or POT disk file : 0.055 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 = 1
-
-outvars: echo values of preprocessed input variables --------
- iomode 1
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.43050000E+01
autoparal1 0
autoparal2 0
autoparal3 0
autoparal4 1
bandpp1 1
bandpp2 2
bandpp3 1
bandpp4 4
densfor_pred 6
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg1 512
- fftalg2 512
- fftalg3 401
- fftalg4 401
istwfk 2
ixc 11
jdtset 1 2 3 4
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.85769002E+00
P mkmem 1
natom 1
nband 8
ndtset 4
ngfft 24 24 24
nkpt 1
nblock_lobpcg1 2
nblock_lobpcg2 1
nblock_lobpcg3 4
nblock_lobpcg4 1
- npband1 4
- npband2 4
- npband3 2
- npband4 2
- npfft1 1
- npfft2 1
- npfft3 2
- npfft4 2
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
ortalg -2
paral_kgb 1
rprim -3.3819389103E+00 3.3819389103E+00 3.3819389103E+00
3.3819389103E+00 -3.3819389103E+00 3.3819389103E+00
3.3819389103E+00 3.3819389103E+00 -3.3819389103E+00
spgroup 229
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
tolvrs 1.00000000E-20
typat 1
wfoptalg 114
znucl 12.00000
================================================================================
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: 4, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.3819389 3.3819389 3.3819389 G(1)= 0.0000000 0.1478442 0.1478442
R(2)= 3.3819389 -3.3819389 3.3819389 G(2)= 0.1478442 0.0000000 0.1478442
R(3)= 3.3819389 3.3819389 -3.3819389 G(3)= 0.1478442 0.1478442 0.0000000
Unit cell volume ucvol= 1.5472385E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.35003
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= 20.709970 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /cea/home/l2/baguetl/PROGRAM/abinit/fix-bandpp/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Mg.psp8
- pspatm: opening atomic psp file /cea/home/l2/baguetl/PROGRAM/abinit/fix-bandpp/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Mg.psp8
- Mg ONCVPSP-3.2.3.1 r_core= 1.16056 1.56380
- 12.00000 10.00000 170504 znucl, zion, pspdat
8 11 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 9.22845333
--- l ekb(1:nproj) -->
0 2.250005 -0.808630
1 -6.469357 -2.503313
pspatm: atomic psp has been read and splines computed
9.22845333E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 107.000 107.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -57.580999053756 -5.758E+01 8.739E-06 5.862E+02
ETOT 2 -57.652641430579 -7.164E-02 1.214E-08 2.504E+00
ETOT 3 -57.654075746351 -1.434E-03 1.389E-08 3.339E-02
ETOT 4 -57.654094466303 -1.872E-05 1.697E-09 1.201E-04
ETOT 5 -57.654094482664 -1.636E-08 2.216E-12 3.375E-06
ETOT 6 -57.654094483046 -3.817E-10 8.790E-16 4.477E-08
ETOT 7 -57.654094483053 -7.020E-12 7.710E-17 1.938E-10
ETOT 8 -57.654094483055 -1.684E-12 8.249E-19 4.563E-13
ETOT 9 -57.654094483052 2.828E-12 4.718E-21 5.073E-15
ETOT 10 -57.654094483051 1.336E-12 6.010E-21 1.164E-17
ETOT 11 -57.654094483051 2.842E-14 3.950E-21 8.112E-20
ETOT 12 -57.654094483051 -2.842E-14 4.075E-21 1.043E-21
At SCF step 12 vres2 = 1.04E-21 < tolvrs= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.64667014E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.64667014E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.64667014E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -3.3819389, 3.3819389, 3.3819389, ]
- [ 3.3819389, -3.3819389, 3.3819389, ]
- [ 3.3819389, 3.3819389, -3.3819389, ]
lattice_lengths: [ 5.85769, 5.85769, 5.85769, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 1.5472385E+02
convergence: {deltae: -2.842E-14, res2: 1.043E-21, residm: 4.075E-21, diffor: null, }
etotal : -5.76540945E+01
entropy : 0.00000000E+00
fermie : -1.15272281E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.64667014E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.64667014E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.64667014E-02, ]
pressure_GPa: 1.3671E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
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 8.29042676
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.587E-22; max= 40.749E-22
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 t33_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.11527 Average Vxc (hartree)= -0.32679
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.05070 -1.39199 -1.39199 -1.39199 -0.11527 0.63079 0.63079 0.63079
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.88746633702911E+01
hartree : 1.88865277356298E+01
xc : -7.41066316577698E+00
Ewald energy : -2.69019750654372E+01
psp_core : 5.96446718730555E-01
local_psp : -5.76582874254244E+01
non_local_psp : -1.40408066510634E+01
total_energy : -5.76540944830505E+01
total_energy_eV : -1.56884769607900E+03
band_energy : -1.46838512106844E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.64667014E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.64667014E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.64667014E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.3671E+03 GPa]
- sigma(1 1)= -1.36709733E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.36709733E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.36709733E+03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.3819389 3.3819389 3.3819389 G(1)= 0.0000000 0.1478442 0.1478442
R(2)= 3.3819389 -3.3819389 3.3819389 G(2)= 0.1478442 0.0000000 0.1478442
R(3)= 3.3819389 3.3819389 -3.3819389 G(3)= 0.1478442 0.1478442 0.0000000
Unit cell volume ucvol= 1.5472385E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.35003
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= 20.709970 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 107.000 107.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -57.580843092392 -5.758E+01 9.404E-07 5.863E+02
ETOT 2 -57.652630128606 -7.179E-02 2.206E-10 2.520E+00
ETOT 3 -57.654075669020 -1.446E-03 1.217E-09 3.358E-02
ETOT 4 -57.654094470162 -1.880E-05 1.322E-11 1.182E-04
ETOT 5 -57.654094482688 -1.253E-08 4.283E-15 3.290E-06
ETOT 6 -57.654094483047 -3.597E-10 1.894E-16 3.797E-08
ETOT 7 -57.654094483051 -4.007E-12 3.323E-18 2.063E-10
ETOT 8 -57.654094483054 -2.387E-12 5.402E-20 4.708E-13
ETOT 9 -57.654094483054 2.913E-13 1.347E-21 4.583E-15
ETOT 10 -57.654094483055 -1.059E-12 1.277E-21 6.375E-18
ETOT 11 -57.654094483055 7.105E-15 1.329E-21 7.155E-20
ETOT 12 -57.654094483055 -7.105E-15 1.311E-21 1.159E-21
At SCF step 12 vres2 = 1.16E-21 < tolvrs= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.64667014E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.64667014E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.64667014E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ -3.3819389, 3.3819389, 3.3819389, ]
- [ 3.3819389, -3.3819389, 3.3819389, ]
- [ 3.3819389, 3.3819389, -3.3819389, ]
lattice_lengths: [ 5.85769, 5.85769, 5.85769, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 1.5472385E+02
convergence: {deltae: -7.105E-15, res2: 1.159E-21, residm: 1.311E-21, diffor: null, }
etotal : -5.76540945E+01
entropy : 0.00000000E+00
fermie : -1.15272281E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.64667014E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.64667014E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.64667014E-02, ]
pressure_GPa: 1.3671E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
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 8.29042676
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 73.766E-23; max= 13.109E-22
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 t33_MPI4o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.11527 Average Vxc (hartree)= -0.32679
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.05070 -1.39199 -1.39199 -1.39199 -0.11527 0.63079 0.63079 0.63079
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.88746633703708E+01
hartree : 1.88865277356523E+01
xc : -7.41066316578006E+00
Ewald energy : -2.69019750654372E+01
psp_core : 5.96446718730555E-01
local_psp : -5.76582874254975E+01
non_local_psp : -1.40408066510935E+01
total_energy : -5.76540944830546E+01
total_energy_eV : -1.56884769607911E+03
band_energy : -1.46838512106467E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.64667014E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.64667014E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.64667014E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.3671E+03 GPa]
- sigma(1 1)= -1.36709732E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.36709732E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.36709732E+03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 56, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.3819389 3.3819389 3.3819389 G(1)= 0.0000000 0.1478442 0.1478442
R(2)= 3.3819389 -3.3819389 3.3819389 G(2)= 0.1478442 0.0000000 0.1478442
R(3)= 3.3819389 3.3819389 -3.3819389 G(3)= 0.1478442 0.1478442 0.0000000
Unit cell volume ucvol= 1.5472385E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.35003
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= 20.709970 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 111.000 111.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -57.580544446205 -5.758E+01 6.184E-05 5.863E+02
ETOT 2 -57.652627107755 -7.208E-02 1.343E-08 2.530E+00
ETOT 3 -57.654075633065 -1.449E-03 1.394E-08 3.353E-02
ETOT 4 -57.654094466502 -1.883E-05 1.713E-09 1.176E-04
ETOT 5 -57.654094482678 -1.618E-08 2.240E-12 3.263E-06
ETOT 6 -57.654094483046 -3.679E-10 5.582E-16 4.478E-08
ETOT 7 -57.654094483053 -6.295E-12 7.445E-17 1.949E-10
ETOT 8 -57.654094483054 -1.258E-12 8.593E-19 4.512E-13
ETOT 9 -57.654094483053 6.679E-13 7.325E-21 5.060E-15
ETOT 10 -57.654094483052 8.313E-13 6.472E-21 1.062E-17
ETOT 11 -57.654094483052 0.000E+00 4.364E-21 5.772E-20
ETOT 12 -57.654094483052 1.421E-14 4.377E-21 5.732E-22
At SCF step 12 vres2 = 5.73E-22 < tolvrs= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.64667014E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.64667014E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.64667014E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ -3.3819389, 3.3819389, 3.3819389, ]
- [ 3.3819389, -3.3819389, 3.3819389, ]
- [ 3.3819389, 3.3819389, -3.3819389, ]
lattice_lengths: [ 5.85769, 5.85769, 5.85769, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 1.5472385E+02
convergence: {deltae: 1.421E-14, res2: 5.732E-22, residm: 4.377E-21, diffor: null, }
etotal : -5.76540945E+01
entropy : 0.00000000E+00
fermie : -1.15272281E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.64667014E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.64667014E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.64667014E-02, ]
pressure_GPa: 1.3671E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
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 8.29042676
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.232E-22; max= 43.770E-22
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 t33_MPI4o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.11527 Average Vxc (hartree)= -0.32679
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.05070 -1.39199 -1.39199 -1.39199 -0.11527 0.63079 0.63079 0.63079
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.88746633702301E+01
hartree : 1.88865277355623E+01
xc : -7.41066316576546E+00
Ewald energy : -2.69019750654372E+01
psp_core : 5.96446718730555E-01
local_psp : -5.76582874253243E+01
non_local_psp : -1.40408066510482E+01
total_energy : -5.76540944830523E+01
total_energy_eV : -1.56884769607905E+03
band_energy : -1.46838512107394E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.64667014E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.64667014E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.64667014E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.3671E+03 GPa]
- sigma(1 1)= -1.36709732E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.36709732E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.36709732E+03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 56, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.3819389 3.3819389 3.3819389 G(1)= 0.0000000 0.1478442 0.1478442
R(2)= 3.3819389 -3.3819389 3.3819389 G(2)= 0.1478442 0.0000000 0.1478442
R(3)= 3.3819389 3.3819389 -3.3819389 G(3)= 0.1478442 0.1478442 0.0000000
Unit cell volume ucvol= 1.5472385E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.35003
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= 20.709970 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 111.000 111.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -57.580843092391 -5.758E+01 9.404E-07 5.863E+02
ETOT 2 -57.652630128605 -7.179E-02 2.206E-10 2.520E+00
ETOT 3 -57.654075668149 -1.446E-03 1.217E-09 3.358E-02
ETOT 4 -57.654094470163 -1.880E-05 1.322E-11 1.182E-04
ETOT 5 -57.654094482687 -1.252E-08 4.286E-15 3.289E-06
ETOT 6 -57.654094483047 -3.604E-10 1.892E-16 3.796E-08
ETOT 7 -57.654094483054 -6.658E-12 3.321E-18 2.063E-10
ETOT 8 -57.654094483054 9.237E-14 5.403E-20 4.707E-13
ETOT 9 -57.654094483053 6.750E-13 1.347E-21 4.581E-15
ETOT 10 -57.654094483054 -4.476E-13 1.274E-21 6.370E-18
ETOT 11 -57.654094483054 3.553E-14 1.326E-21 7.167E-20
ETOT 12 -57.654094483054 2.132E-14 1.308E-21 1.161E-21
At SCF step 12 vres2 = 1.16E-21 < tolvrs= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.64667014E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.64667014E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.64667014E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ -3.3819389, 3.3819389, 3.3819389, ]
- [ 3.3819389, -3.3819389, 3.3819389, ]
- [ 3.3819389, 3.3819389, -3.3819389, ]
lattice_lengths: [ 5.85769, 5.85769, 5.85769, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 1.5472385E+02
convergence: {deltae: 2.132E-14, res2: 1.161E-21, residm: 1.308E-21, diffor: null, }
etotal : -5.76540945E+01
entropy : 0.00000000E+00
fermie : -1.15272281E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.64667014E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.64667014E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.64667014E-02, ]
pressure_GPa: 1.3671E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
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 8.29042676
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 73.653E-23; max= 13.083E-22
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 t33_MPI4o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.11527 Average Vxc (hartree)= -0.32679
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.05070 -1.39199 -1.39199 -1.39199 -0.11527 0.63079 0.63079 0.63079
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.88746633703706E+01
hartree : 1.88865277356521E+01
xc : -7.41066316577995E+00
Ewald energy : -2.69019750654372E+01
psp_core : 5.96446718730555E-01
local_psp : -5.76582874254962E+01
non_local_psp : -1.40408066510934E+01
total_energy : -5.76540944830536E+01
total_energy_eV : -1.56884769607908E+03
band_energy : -1.46838512106468E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.64667014E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.64667014E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.64667014E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.3671E+03 GPa]
- sigma(1 1)= -1.36709732E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.36709732E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.36709732E+03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.43050000E+01
autoparal1 0
autoparal2 0
autoparal3 0
autoparal4 1
bandpp1 1
bandpp2 2
bandpp3 1
bandpp4 4
densfor_pred 6
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -5.7654094483E+01
etotal2 -5.7654094483E+01
etotal3 -5.7654094483E+01
etotal4 -5.7654094483E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg1 512
- fftalg2 512
- fftalg3 401
- fftalg4 401
istwfk 2
ixc 11
jdtset 1 2 3 4
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.85769002E+00
P mkmem 1
natom 1
nband 8
ndtset 4
ngfft 24 24 24
nkpt 1
nblock_lobpcg1 2
nblock_lobpcg2 1
nblock_lobpcg3 4
nblock_lobpcg4 1
- npband1 4
- npband2 4
- npband3 2
- npband4 2
- npfft1 1
- npfft2 1
- npfft3 2
- npfft4 2
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
ortalg -2
paral_kgb 1
rprim -3.3819389103E+00 3.3819389103E+00 3.3819389103E+00
3.3819389103E+00 -3.3819389103E+00 3.3819389103E+00
3.3819389103E+00 3.3819389103E+00 -3.3819389103E+00
spgroup 229
strten1 -4.6466701438E-02 -4.6466701438E-02 -4.6466701438E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -4.6466701436E-02 -4.6466701436E-02 -4.6466701436E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -4.6466701437E-02 -4.6466701437E-02 -4.6466701437E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -4.6466701436E-02 -4.6466701436E-02 -4.6466701436E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
tolvrs 1.00000000E-20
typat 1
wfoptalg 114
znucl 12.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [4] 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
-
- [5] 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
-
- Proc. 0 individual time (sec): cpu= 5.8 wall= 5.9
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 23.3 wall= 23.5
Reference in New Issue View Git Blame Copy Permalink