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.Version 10.1.4.1 of ABINIT, released Jun 2024.
.(MPI version, prepared for a x86_64_linux_gnu9.3 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 : Tue 6 Aug 2024.
- ( at 14h10 )
- input file -> /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_istwfk/tests/TestBot_MPI4/paral_t47_MPI4/t47.abi
- output file -> t47_MPI4.abo
- root for input files -> t47_MPI4i
- root for output files -> t47_MPI4o
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 7
lnmax = 7 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 8
mpw = 35 nfft = 4096 nkpt = 8
================================================================================
P This job should need less than 2.639 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 P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 7
lnmax = 7 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 8
mpw = 35 nfft = 4096 nkpt = 8
================================================================================
P This job should need less than 2.639 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 P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 7
lnmax = 7 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 8
mpw = 35 nfft = 4096 nkpt = 8
================================================================================
P This job should need less than 2.639 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 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
- iomode 1
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 3.09737620E+01 2.69815390E+01
bandpp 2
densfor_pred 6
ecut 5.00000000E+00 Hartree
- fftalg 312
istwfk 2 1 1 1 1 1 1 1
ixc 11
jdtset 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.41421356E+01
P mkmem 8
natom 2
nband 8
nbdbuf 2
ndtset 3
ngfft 16 16 16
nkpt 8
nline 8
- npband 4
nstep 15
nsym 1
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
ortalg -2
paral_kgb 1
prtden 0
prteig 0
prtwf 0
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 1
tolvrs 1.00000000E-20
typat 1 2
wfoptalg2 14
wfoptalg3 114
wfoptalg4 111
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 1.3335265656E+00 1.2938382750E+00 1.3097135913E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart 2.5200000000E+00 2.4450000000E+00 2.4750000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred 2.4000000000E-01 2.5500000000E-01 2.4900000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 15.00000 13.00000
================================================================================
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 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 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)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
Unit cell volume ucvol= 2.5000000E+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)= 5.000 => boxcut(ratio)= 2.24794
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= 6.316547 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_istwfk/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/P.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_istwfk/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/P.psp8
- P ONCVPSP-3.3.0 r_core= 1.46089 1.55067 1.70594
- 15.00000 5.00000 180423 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 3 2
spin-orbit psp, extension_switch 3
nprojso 3 3
pspatm : epsatm= 8.06211101
--- l ekb(1:nproj) -->
0 1.052847 6.598958
1 3.371796 0.885284 0.000254
2 -3.154883 -0.827404
spin-orbit 1
spin-orbit 1
spin-orbit 1
spin-orbit 2
spin-orbit 2
spin-orbit 2
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_istwfk/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_istwfk/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- Al ONCVPSP-3.2.3.1 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 4.08140610
--- l ekb(1:nproj) -->
0 5.126667 0.728291
1 7.287548 0.832437
2 -2.770497 -0.637722
pspatm: atomic psp has been read and splines computed
9.71481369E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 15, nline: 8, wfoptalg: 14, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.1343340449394 -9.134E+00 7.930E-10 7.193E+00
ETOT 2 -9.1485669280664 -1.423E-02 9.485E-18 2.188E-01
ETOT 3 -9.1489342060783 -3.673E-04 2.922E-11 3.380E-03
ETOT 4 -9.1489356872785 -1.481E-06 1.948E-16 2.546E-04
ETOT 5 -9.1489358140588 -1.268E-07 2.025E-16 8.942E-06
ETOT 6 -9.1489358183565 -4.298E-09 5.555E-18 1.611E-07
ETOT 7 -9.1489358184404 -8.388E-11 1.516E-20 6.923E-09
ETOT 8 -9.1489358184462 -5.782E-12 7.303E-22 4.483E-10
ETOT 9 -9.1489358184465 -2.878E-13 4.282E-23 1.474E-11
ETOT 10 -9.1489358184465 -1.599E-14 4.704E-24 3.627E-14
ETOT 11 -9.1489358184465 -3.553E-15 9.398E-27 2.904E-16
ETOT 12 -9.1489358184465 7.105E-15 6.902E-28 6.675E-18
ETOT 13 -9.1489358184465 5.329E-15 9.333E-30 2.760E-19
ETOT 14 -9.1489358184465 3.553E-15 3.542E-30 7.517E-21
At SCF step 14 vres2 = 7.52E-21 < tolvrs= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.32511659E-04 sigma(3 2)= 1.62036609E-05
sigma(2 2)= -3.30576522E-04 sigma(3 1)= -5.04343986E-05
sigma(3 3)= -3.32345345E-04 sigma(2 1)= -2.21437307E-05
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0000000, 5.0000000, ]
- [ 5.0000000, 0.0000000, 5.0000000, ]
- [ 5.0000000, 5.0000000, 0.0000000, ]
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5000000E+02
convergence: {deltae: 3.553E-15, res2: 7.517E-21, residm: 3.542E-30, diffor: null, }
etotal : -9.14893582E+00
entropy : 0.00000000E+00
fermie : 1.85526115E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.32511659E-04, -2.21437307E-05, -5.04343986E-05, ]
- [ -2.21437307E-05, -3.30576522E-04, 1.62036609E-05, ]
- [ -5.04343986E-05, 1.62036609E-05, -3.32345345E-04, ]
pressure_GPa: 9.7622E+00
xred :
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -2.53104047E-03, 7.70698366E-03, 3.30423826E-03, ]
- [ 2.53104047E-03, -7.70698366E-03, -3.30423826E-03, ]
force_length_stats: {min: 8.75909547E-03, max: 8.75909547E-03, mean: 8.75909547E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 3.00655029
2 2.00000 0.96742559
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 58.925E-32; max= 35.417E-31
reduced coordinates (array xred) for 2 atoms
0.240000000000 0.255000000000 0.249000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 3.5194E-02; max dE/dt= 5.4977E-02; dE/dt below (all hartree)
1 -0.055135495140 -0.003862315801 -0.025970270739
2 0.054976724044 0.003869662106 0.025789161134
cartesian coordinates (angstrom) at end:
1 1.33352656564680 1.29383827500255 1.30971359126025
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00253104047021 0.00770698365743 0.00330423826092
2 0.00253104047021 -0.00770698365743 -0.00330423826092
frms,max,avg= 5.0570661E-03 7.7069837E-03 7.496E-07 1.736E-05 -1.484E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13015132300132 0.39630900065392 0.16991074865537
2 0.13015132300132 -0.39630900065392 -0.16991074865537
frms,max,avg= 2.6004477E-01 3.9630900E-01 3.855E-05 8.928E-04 -7.632E-05 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.18553 Average Vxc (hartree)= -0.34034
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.24863 0.17881 0.18109 0.18553 0.35437 0.35578 0.35668 0.36762
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.63238469850401E+00
hartree : 9.24309553676702E-01
xc : -3.23077555913255E+00
Ewald energy : -8.99667321169082E+00
psp_core : 3.88592547592228E-01
local_psp : -3.30918202652490E+00
non_local_psp : 1.44240817912885E+00
total_energy : -9.14893581844647E+00
total_energy_eV : -2.48955204466250E+02
band_energy : 1.83211223408981E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.32511659E-04 sigma(3 2)= 1.62036609E-05
sigma(2 2)= -3.30576522E-04 sigma(3 1)= -5.04343986E-05
sigma(3 3)= -3.32345345E-04 sigma(2 1)= -2.21437307E-05
-Cartesian components of stress tensor (GPa) [Pressure= 9.7622E+00 GPa]
- sigma(1 1)= -9.78282911E+00 sigma(3 2)= 4.76728082E-01
- sigma(2 2)= -9.72589543E+00 sigma(3 1)= -1.48383099E+00
- sigma(3 3)= -9.77793599E+00 sigma(2 1)= -6.51490941E-01
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 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)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
Unit cell volume ucvol= 2.5000000E+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)= 5.000 => boxcut(ratio)= 2.24794
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= 6.316547 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 15, nline: 8, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.1343340349015 -9.134E+00 1.306E-15 7.193E+00
ETOT 2 -9.1485669272415 -1.423E-02 8.445E-21 2.188E-01
ETOT 3 -9.1489342079302 -3.673E-04 1.386E-15 3.380E-03
ETOT 4 -9.1489356872345 -1.479E-06 1.828E-16 2.546E-04
ETOT 5 -9.1489358140426 -1.268E-07 1.959E-16 8.959E-06
ETOT 6 -9.1489358183545 -4.312E-09 5.753E-18 1.620E-07
ETOT 7 -9.1489358184403 -8.586E-11 1.454E-20 7.008E-09
ETOT 8 -9.1489358184462 -5.812E-12 7.826E-21 4.496E-10
ETOT 9 -9.1489358184465 -3.073E-13 7.730E-21 1.475E-11
ETOT 10 -9.1489358184465 3.553E-15 6.156E-21 3.594E-14
ETOT 11 -9.1489358184465 -2.487E-14 1.995E-21 2.733E-16
ETOT 12 -9.1489358184465 1.243E-14 8.846E-21 6.139E-18
ETOT 13 -9.1489358184465 -8.882E-15 4.138E-21 9.026E-19
ETOT 14 -9.1489358184465 -1.776E-14 4.180E-21 5.234E-20
ETOT 15 -9.1489358184465 2.132E-14 4.171E-21 2.411E-21
At SCF step 15 vres2 = 2.41E-21 < tolvrs= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.32511659E-04 sigma(3 2)= 1.62036609E-05
sigma(2 2)= -3.30576522E-04 sigma(3 1)= -5.04343987E-05
sigma(3 3)= -3.32345345E-04 sigma(2 1)= -2.21437308E-05
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0000000, 5.0000000, ]
- [ 5.0000000, 0.0000000, 5.0000000, ]
- [ 5.0000000, 5.0000000, 0.0000000, ]
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5000000E+02
convergence: {deltae: 2.132E-14, res2: 2.411E-21, residm: 4.171E-21, diffor: null, }
etotal : -9.14893582E+00
entropy : 0.00000000E+00
fermie : 1.85526115E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.32511659E-04, -2.21437308E-05, -5.04343987E-05, ]
- [ -2.21437308E-05, -3.30576522E-04, 1.62036609E-05, ]
- [ -5.04343987E-05, 1.62036609E-05, -3.32345345E-04, ]
pressure_GPa: 9.7622E+00
xred :
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -2.53104047E-03, 7.70698365E-03, 3.30423826E-03, ]
- [ 2.53104047E-03, -7.70698365E-03, -3.30423826E-03, ]
force_length_stats: {min: 8.75909546E-03, max: 8.75909546E-03, mean: 8.75909546E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 3.00655029
2 2.00000 0.96742559
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 61.826E-23; max= 41.705E-22
reduced coordinates (array xred) for 2 atoms
0.240000000000 0.255000000000 0.249000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 3.5194E-02; max dE/dt= 5.4977E-02; dE/dt below (all hartree)
1 -0.055135494983 -0.003862315791 -0.025970270688
2 0.054976724110 0.003869662112 0.025789161161
cartesian coordinates (angstrom) at end:
1 1.33352656564680 1.29383827500255 1.30971359126025
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00253104046700 0.00770698365188 0.00330423825736
2 0.00253104046700 -0.00770698365188 -0.00330423825736
frms,max,avg= 5.0570661E-03 7.7069837E-03 7.496E-07 1.736E-05 -1.484E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13015132283601 0.39630900036833 0.16991074847218
2 0.13015132283601 -0.39630900036833 -0.16991074847218
frms,max,avg= 2.6004477E-01 3.9630900E-01 3.855E-05 8.928E-04 -7.632E-05 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.18553 Average Vxc (hartree)= -0.34034
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.24863 0.17881 0.18109 0.18553 0.35437 0.35578 0.35668 0.36762
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 3.63238469850230E+00
hartree : 9.24309553669176E-01
xc : -3.23077555913098E+00
Ewald energy : -8.99667321169082E+00
psp_core : 3.88592547592228E-01
local_psp : -3.30918202651535E+00
non_local_psp : 1.44240817912697E+00
total_energy : -9.14893581844648E+00
total_energy_eV : -2.48955204466251E+02
band_energy : 1.83211223409685E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.32511659E-04 sigma(3 2)= 1.62036609E-05
sigma(2 2)= -3.30576522E-04 sigma(3 1)= -5.04343987E-05
sigma(3 3)= -3.32345345E-04 sigma(2 1)= -2.21437308E-05
-Cartesian components of stress tensor (GPa) [Pressure= 9.7622E+00 GPa]
- sigma(1 1)= -9.78282911E+00 sigma(3 2)= 4.76728083E-01
- sigma(2 2)= -9.72589543E+00 sigma(3 1)= -1.48383099E+00
- sigma(3 3)= -9.77793599E+00 sigma(2 1)= -6.51490942E-01
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 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)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
Unit cell volume ucvol= 2.5000000E+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)= 5.000 => boxcut(ratio)= 2.24794
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= 6.316547 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 15, nline: 8, wfoptalg: 111, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.1333100522944 -9.133E+00 8.730E-04 7.311E+00
ETOT 2 -9.1485184365128 -1.521E-02 2.506E-05 2.445E-01
ETOT 3 -9.1489339803416 -4.155E-04 4.904E-06 3.353E-03
ETOT 4 -9.1489356597687 -1.679E-06 2.370E-06 2.550E-04
ETOT 5 -9.1489358118297 -1.521E-07 2.667E-05 1.161E-05
ETOT 6 -9.1489358182251 -6.395E-09 1.535E-06 2.124E-07
ETOT 7 -9.1489358184371 -2.120E-10 1.744E-07 1.100E-08
ETOT 8 -9.1489358184460 -8.960E-12 1.152E-05 5.561E-10
ETOT 9 -9.1489358184464 -3.997E-13 1.612E-06 3.204E-11
ETOT 10 -9.1489358184465 -3.020E-14 4.717E-06 8.196E-13
ETOT 11 -9.1489358184465 0.000E+00 1.322E-06 8.401E-15
ETOT 12 -9.1489358184465 -1.066E-14 6.491E-06 2.080E-16
ETOT 13 -9.1489358184465 5.329E-15 6.480E-07 9.744E-18
ETOT 14 -9.1489358184465 0.000E+00 6.027E-10 6.944E-19
ETOT 15 -9.1489358184465 -1.421E-14 2.035E-07 3.218E-20
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.32511659E-04 sigma(3 2)= 1.62036609E-05
sigma(2 2)= -3.30576522E-04 sigma(3 1)= -5.04343986E-05
sigma(3 3)= -3.32345345E-04 sigma(2 1)= -2.21437307E-05
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
potential residual= 3.218E-20 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0000000, 5.0000000, ]
- [ 5.0000000, 0.0000000, 5.0000000, ]
- [ 5.0000000, 5.0000000, 0.0000000, ]
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5000000E+02
convergence: {deltae: -1.421E-14, res2: 3.218E-20, residm: 2.035E-07, diffor: null, }
etotal : -9.14893582E+00
entropy : 0.00000000E+00
fermie : 1.85526115E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.32511659E-04, -2.21437307E-05, -5.04343986E-05, ]
- [ -2.21437307E-05, -3.30576522E-04, 1.62036609E-05, ]
- [ -5.04343986E-05, 1.62036609E-05, -3.32345345E-04, ]
pressure_GPa: 9.7622E+00
xred :
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -2.53104047E-03, 7.70698366E-03, 3.30423826E-03, ]
- [ 2.53104047E-03, -7.70698366E-03, -3.30423826E-03, ]
force_length_stats: {min: 8.75909547E-03, max: 8.75909547E-03, mean: 8.75909547E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 3.00655029
2 2.00000 0.96742559
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.405E-10; max= 20.346E-08
reduced coordinates (array xred) for 2 atoms
0.240000000000 0.255000000000 0.249000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 3.5194E-02; max dE/dt= 5.4977E-02; dE/dt below (all hartree)
1 -0.055135495138 -0.003862315795 -0.025970270734
2 0.054976724044 0.003869662106 0.025789161134
cartesian coordinates (angstrom) at end:
1 1.33352656564680 1.29383827500255 1.30971359126025
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00253104047065 0.00770698365752 0.00330423826070
2 0.00253104047065 -0.00770698365752 -0.00330423826070
frms,max,avg= 5.0570661E-03 7.7069837E-03 7.496E-07 1.736E-05 -1.484E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13015132302369 0.39630900065856 0.16991074864394
2 0.13015132302369 -0.39630900065856 -0.16991074864394
frms,max,avg= 2.6004477E-01 3.9630900E-01 3.855E-05 8.928E-04 -7.632E-05 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.18553 Average Vxc (hartree)= -0.34034
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.24863 0.17881 0.18109 0.18553 0.35437 0.35578 0.35668 0.36793
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 3.63238469850408E+00
hartree : 9.24309553676439E-01
xc : -3.23077555913256E+00
Ewald energy : -8.99667321169082E+00
psp_core : 3.88592547592228E-01
local_psp : -3.30918202652525E+00
non_local_psp : 1.44240817912939E+00
total_energy : -9.14893581844650E+00
total_energy_eV : -2.48955204466251E+02
band_energy : 1.83211223413030E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.32511659E-04 sigma(3 2)= 1.62036609E-05
sigma(2 2)= -3.30576522E-04 sigma(3 1)= -5.04343986E-05
sigma(3 3)= -3.32345345E-04 sigma(2 1)= -2.21437307E-05
-Cartesian components of stress tensor (GPa) [Pressure= 9.7622E+00 GPa]
- sigma(1 1)= -9.78282911E+00 sigma(3 2)= 4.76728083E-01
- sigma(2 2)= -9.72589543E+00 sigma(3 1)= -1.48383099E+00
- sigma(3 3)= -9.77793599E+00 sigma(2 1)= -6.51490941E-01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 3.09737620E+01 2.69815390E+01
bandpp 2
densfor_pred 6
ecut 5.00000000E+00 Hartree
etotal2 -9.1489358184E+00
etotal3 -9.1489358184E+00
etotal4 -9.1489358184E+00
fcart2 -2.5310404702E-03 7.7069836574E-03 3.3042382609E-03
2.5310404702E-03 -7.7069836574E-03 -3.3042382609E-03
fcart3 -2.5310404670E-03 7.7069836519E-03 3.3042382574E-03
2.5310404670E-03 -7.7069836519E-03 -3.3042382574E-03
fcart4 -2.5310404706E-03 7.7069836575E-03 3.3042382607E-03
2.5310404706E-03 -7.7069836575E-03 -3.3042382607E-03
- fftalg 312
istwfk 2 1 1 1 1 1 1 1
ixc 11
jdtset 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.41421356E+01
P mkmem 8
natom 2
nband 8
nbdbuf 2
ndtset 3
ngfft 16 16 16
nkpt 8
nline 8
- npband 4
nstep 15
nsym 1
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
ortalg -2
paral_kgb 1
prtden 0
prteig 0
prtwf 0
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 1
strten2 -3.3251165878E-04 -3.3057652206E-04 -3.3234534498E-04
1.6203660886E-05 -5.0434398613E-05 -2.2143730722E-05
strten3 -3.3251165879E-04 -3.3057652207E-04 -3.3234534499E-04
1.6203660913E-05 -5.0434398718E-05 -2.2143730765E-05
strten4 -3.3251165878E-04 -3.3057652206E-04 -3.3234534499E-04
1.6203660906E-05 -5.0434398611E-05 -2.2143730712E-05
tolvrs 1.00000000E-20
typat 1 2
wfoptalg2 14
wfoptalg3 114
wfoptalg4 111
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 1.3335265656E+00 1.2938382750E+00 1.3097135913E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart 2.5200000000E+00 2.4450000000E+00 2.4750000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred 2.4000000000E-01 2.5500000000E-01 2.4900000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 15.00000 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Parallel eigensolvers in plane-wave Density Functional Theory
- A. Levitt and M. Torrent, Computer Phys. Comm. 187, 98-105 (2015).
- Comment: in case Chebyshev Filtering algorithm is used (wfoptalg=1/111).
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#levitt2015
-
- [2] 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
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- [6] 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= 2.8 wall= 2.8
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 11.1 wall= 11.2
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