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.Version 10.2.6.1 of ABINIT, released Nov 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 : Mon 16 Dec 2024.
- ( at 18h56 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_fix-bandpp/tests/TestBot_MPI4/paral_t77_MPI4/t77.abi
- output file -> t77_MPI4.abo
- root for input files -> t77_MPI4i
- root for output files -> t77_MPI4o
DATASET 1 : space group P-4 3 m (#215); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 1
mpw = 257 nfft = 5832 nkpt = 1
================================================================================
P This job should need less than 2.542 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.041 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 2 : space group P-4 3 m (#215); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 1
mpw = 257 nfft = 5832 nkpt = 1
================================================================================
P This job should need less than 1.830 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.041 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 3 : space group P-4 3 m (#215); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2916 nkpt = 1
================================================================================
P This job should need less than 1.420 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.021 Mbytes ; DEN or POT disk file : 0.024 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 --------
- iomode1 0
- iomode2 0
- iomode3 1
acell 1.8000000000E+01 1.8000000000E+01 1.8000000000E+01 Bohr
amu 2.80855000E+01 1.00794000E+00
densfor_pred1 2
densfor_pred2 2
densfor_pred3 6
ecut 1.00000000E+00 Hartree
- fftalg 401
getden1 0
getden2 1
getden3 1
getwfk1 0
getwfk2 0
getwfk3 2
gw_customnfreqsp1 0
gw_customnfreqsp2 0
gw_customnfreqsp3 1
gw_freqsp1 0.00000 Hartree
gw_freqsp2 0.00000 Hartree
gw_freqsp3 -0.55582 Hartree
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 0
iscf1 7
iscf2 -2
iscf3 -2
istwfk 1
jdtset 1 2 3
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.80000000E+04
P mkmem 1
natom 5
nband 10
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 18 18 18
nkpt 1
nline 100
nblock_lobpcg1 1
nblock_lobpcg2 1
nblock_lobpcg3 5
- npband 2
- npfft 2
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 66
ortalg1 2
ortalg2 2
ortalg3 -2
paral_kgb1 0
paral_kgb2 0
paral_kgb3 1
prtden1 1
prtden2 1
prtden3 0
prtwf1 1
prtwf2 1
prtwf3 0
rcut1 0.00000000E+00 Bohr
rcut2 0.00000000E+00 Bohr
rcut3 9.00000000E+00 Bohr
spgroup 215
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0
toldfe1 1.00000000E-10 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-25
tolwfr3 1.00000000E-25
typat 1 2 2 2 2
wfoptalg1 0
wfoptalg2 0
wfoptalg3 114
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.6404858775E-01 8.6404858775E-01 8.6404858775E-01
-8.6404858775E-01 -8.6404858775E-01 8.6404858775E-01
8.6404858775E-01 -8.6404858775E-01 -8.6404858775E-01
-8.6404858775E-01 8.6404858775E-01 -8.6404858775E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6328151964E+00 1.6328151964E+00 1.6328151964E+00
-1.6328151964E+00 -1.6328151964E+00 1.6328151964E+00
1.6328151964E+00 -1.6328151964E+00 -1.6328151964E+00
-1.6328151964E+00 1.6328151964E+00 -1.6328151964E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.0711955353E-02 9.0711955353E-02 9.0711955353E-02
-9.0711955353E-02 -9.0711955353E-02 9.0711955353E-02
9.0711955353E-02 -9.0711955353E-02 -9.0711955353E-02
-9.0711955353E-02 9.0711955353E-02 -9.0711955353E-02
zcut1 3.67493260E-03 Hartree
zcut2 3.67493260E-03 Hartree
zcut3 0.00000000E+00 Hartree
znucl 14.00000 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 5, nkpt: 1, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 257, }
cutoff_energies: {ecut: 1.0, 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: 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)= 18.0000000 0.0000000 0.0000000 G(1)= 0.0555556 0.0000000 0.0000000
R(2)= 0.0000000 18.0000000 0.0000000 G(2)= 0.0000000 0.0555556 0.0000000
R(3)= 0.0000000 0.0000000 18.0000000 G(3)= 0.0000000 0.0000000 0.0555556
Unit cell volume ucvol= 5.8320000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 1.000 => boxcut(ratio)= 2.22144
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= 1.233701 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_fix-bandpp/tests/Pspdir/PseudosGTH_pwteter/14si.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_fix-bandpp/tests/Pspdir/PseudosGTH_pwteter/14si.pspgth
- Goedecker-Teter-Hutter Fri May 31 17:22:04 EDT 1996
- 14.00000 4.00000 960531 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4400000
cc1= -6.9136286; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4243338; h1s= 3.2081318; h2s= 2.5888808
rrp= 0.4853587; h1p= 2.6562230
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -4.40972757
--- l ekb(1:nproj) -->
0 0.868920 0.186986
1 0.169080
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_fix-bandpp/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_fix-bandpp/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 1.00000 1.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2000000
cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -0.00480358
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
-3.54315351E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 257.000 257.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 100, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2477028881638 -5.248E+00 4.328E-05 1.219E+01
ETOT 2 -5.2537890383496 -6.086E-03 5.529E-09 1.838E+00
ETOT 3 -5.2549586589757 -1.170E-03 1.197E-05 9.562E-01
ETOT 4 -5.2555672351335 -6.086E-04 1.699E-05 3.410E-01
ETOT 5 -5.2556679581198 -1.007E-04 6.500E-06 1.351E-01
ETOT 6 -5.2556932981303 -2.534E-05 3.208E-06 5.151E-02
ETOT 7 -5.2556999894782 -6.691E-06 2.192E-06 1.326E-02
ETOT 8 -5.2557005173375 -5.279E-07 4.976E-07 3.213E-03
ETOT 9 -5.2557005521714 -3.483E-08 1.410E-07 2.933E-04
ETOT 10 -5.2557005532569 -1.085E-09 9.397E-09 2.085E-05
ETOT 11 -5.2557005539586 -7.017E-10 1.278E-04 3.190E-06
ETOT 12 -5.2557005543749 -4.163E-10 3.332E-07 2.881E-07
ETOT 13 -5.2557005544732 -9.837E-11 7.060E-05 1.168E-08
ETOT 14 -5.2557005544793 -6.084E-12 2.523E-08 2.075E-09
At SCF step 14, etot is converged :
for the second time, diff in etot= 6.084E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.27752977E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.27752977E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.27752977E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 18.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 18.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.0000000, ]
lattice_lengths: [ 18.00000, 18.00000, 18.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.8320000E+03
convergence: {deltae: -6.084E-12, res2: 2.075E-09, residm: 2.523E-08, diffor: null, }
etotal : -5.25570055E+00
entropy : 0.00000000E+00
fermie : -2.95999522E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.27752977E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.27752977E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.27752977E-05, ]
pressure_GPa: -6.7007E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 9.0712E-02, 9.0712E-02, 9.0712E-02, H]
- [ -9.0712E-02, -9.0712E-02, 9.0712E-02, H]
- [ 9.0712E-02, -9.0712E-02, -9.0712E-02, H]
- [ -9.0712E-02, 9.0712E-02, -9.0712E-02, H]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ 1.00426981E-01, 1.00426981E-01, 1.00426981E-01, ]
- [ -1.00426981E-01, -1.00426981E-01, 1.00426981E-01, ]
- [ 1.00426981E-01, -1.00426981E-01, -1.00426981E-01, ]
- [ -1.00426981E-01, 1.00426981E-01, -1.00426981E-01, ]
force_length_stats: {min: 0.00000000E+00, max: 1.73944633E-01, mean: 1.39155706E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.51725520
2 2.00000 1.11762605
3 2.00000 1.11762605
4 2.00000 1.11762605
5 2.00000 1.11762605
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.226E-10; max= 25.225E-09
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.000000000000
0.090711955353 0.090711955353 0.090711955353
-0.090711955353 -0.090711955353 0.090711955353
0.090711955353 -0.090711955353 -0.090711955353
-0.090711955353 0.090711955353 -0.090711955353
rms dE/dt= 1.6168E+00; max dE/dt= 1.8077E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 -1.807685651525 -1.807685651525 -1.807685651525
3 1.807685651525 1.807685651525 -1.807685651525
4 -1.807685651525 1.807685651525 1.807685651525
5 1.807685651525 -1.807685651525 1.807685651525
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.86404858775240 0.86404858775240 0.86404858775240
3 -0.86404858775240 -0.86404858775240 0.86404858775240
4 0.86404858775240 -0.86404858775240 -0.86404858775240
5 -0.86404858775240 0.86404858775240 -0.86404858775240
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 0.10042698064029 0.10042698064029 0.10042698064029
3 -0.10042698064029 -0.10042698064029 0.10042698064029
4 0.10042698064029 -0.10042698064029 -0.10042698064029
5 -0.10042698064029 0.10042698064029 -0.10042698064029
frms,max,avg= 8.9824622E-02 1.0042698E-01 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 5.16416254468936 5.16416254468936 5.16416254468936
3 -5.16416254468936 -5.16416254468936 5.16416254468936
4 5.16416254468936 -5.16416254468936 -5.16416254468936
5 -5.16416254468936 5.16416254468936 -5.16416254468936
frms,max,avg= 4.6189674E+00 5.1641625E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 18.000000000000 18.000000000000 18.000000000000 bohr
= 9.525189754620 9.525189754620 9.525189754620 angstroms
prteigrs : about to open file t77_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.29600 Average Vxc (hartree)= -0.05713
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.54507 -0.29600 -0.29600 -0.29600 -0.03371 0.01608 0.01608 0.01608
0.02623 0.02623
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.38386144793421E+00
hartree : 5.01242801557767E+00
xc : -2.06818343908637E+00
Ewald energy : 2.00217297191762E+00
psp_core : -6.07536610247506E-03
local_psp : -1.39519450113062E+01
non_local_psp : 1.37204082658624E+00
total_energy : -5.25570055447933E+00
total_energy_eV : -1.43014885241152E+02
band_energy : -2.86613458008789E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.27752977E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.27752977E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.27752977E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.7007E-01 GPa]
- sigma(1 1)= 6.70072281E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.70072281E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.70072281E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 5, nkpt: 1, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 257, }
cutoff_energies: {ecut: 1.0, 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: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
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)= 18.0000000 0.0000000 0.0000000 G(1)= 0.0555556 0.0000000 0.0000000
R(2)= 0.0000000 18.0000000 0.0000000 G(2)= 0.0000000 0.0555556 0.0000000
R(3)= 0.0000000 0.0000000 18.0000000 G(3)= 0.0000000 0.0000000 0.0555556
Unit cell volume ucvol= 5.8320000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 1.000 => boxcut(ratio)= 2.22144
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= 1.233701 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t77_MPI4o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.80E-26 6.04E-26 5.45E-26 4.33E-26 5.62E-26 4.42E-26 1.63E-26 3.74E-26
1.09E-26 4.08E-26
-5.4507E-01 -2.9600E-01 -2.9600E-01 -2.9600E-01 -3.3706E-02 1.6081E-02
1.6081E-02 1.6081E-02 2.6227E-02 2.6227E-02
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 18.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 18.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.0000000, ]
lattice_lengths: [ 18.00000, 18.00000, 18.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.8320000E+03
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 6.036E-26, diffor: 0.000E+00, }
etotal : -5.25570055E+00
entropy : 0.00000000E+00
fermie : -2.95999522E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 9.0712E-02, 9.0712E-02, 9.0712E-02, H]
- [ -9.0712E-02, -9.0712E-02, 9.0712E-02, H]
- [ 9.0712E-02, -9.0712E-02, -9.0712E-02, H]
- [ -9.0712E-02, 9.0712E-02, -9.0712E-02, H]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.51725520
2 2.00000 1.11762605
3 2.00000 1.11762605
4 2.00000 1.11762605
5 2.00000 1.11762605
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.268E-27; max= 60.360E-27
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.000000000000
0.090711955353 0.090711955353 0.090711955353
-0.090711955353 -0.090711955353 0.090711955353
0.090711955353 -0.090711955353 -0.090711955353
-0.090711955353 0.090711955353 -0.090711955353
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.86404858775240 0.86404858775240 0.86404858775240
3 -0.86404858775240 -0.86404858775240 0.86404858775240
4 0.86404858775240 -0.86404858775240 -0.86404858775240
5 -0.86404858775240 0.86404858775240 -0.86404858775240
length scales= 18.000000000000 18.000000000000 18.000000000000 bohr
= 9.525189754620 9.525189754620 9.525189754620 angstroms
prteigrs : about to open file t77_MPI4o_DS2_EIG
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.54507 -0.29600 -0.29600 -0.29600 -0.03371 0.01608 0.01608 0.01608
0.02623 0.02623
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 5, nkpt: 1, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 66, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
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)= 18.0000000 0.0000000 0.0000000 G(1)= 0.0555556 0.0000000 0.0000000
R(2)= 0.0000000 18.0000000 0.0000000 G(2)= 0.0000000 0.0555556 0.0000000
R(3)= 0.0000000 0.0000000 18.0000000 G(3)= 0.0000000 0.0000000 0.0555556
Unit cell volume ucvol= 5.8320000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 1.000 => boxcut(ratio)= 2.22144
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= 1.233701 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t77_MPI4o_DS2_WFK
================================================================================
=== Spherical cutoff ===
Cutoff radius ......... 9.0000 [Bohr]
Volume of the sphere .. 3053.63 [Bohr^3]
q-points for optical limit: 1
1) 0.000000 0.000000 0.000000
prteigrs : about to open file t77_MPI4o_DS3_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00
0.00E+00 0.00E+00
0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 18.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 18.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.0000000, ]
lattice_lengths: [ 18.00000, 18.00000, 18.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.8320000E+03
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 0.000E+00, diffor: 0.000E+00, }
etotal : -5.25570055E+00
entropy : 0.00000000E+00
fermie : -2.95999522E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 9.0712E-02, 9.0712E-02, 9.0712E-02, H]
- [ -9.0712E-02, -9.0712E-02, 9.0712E-02, H]
- [ 9.0712E-02, -9.0712E-02, -9.0712E-02, H]
- [ -9.0712E-02, 9.0712E-02, -9.0712E-02, H]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.51725520
2 2.00000 1.11762605
3 2.00000 1.11762605
4 2.00000 1.11762605
5 2.00000 1.11762605
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.000000000000
0.090711955353 0.090711955353 0.090711955353
-0.090711955353 -0.090711955353 0.090711955353
0.090711955353 -0.090711955353 -0.090711955353
-0.090711955353 0.090711955353 -0.090711955353
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.86404858775240 0.86404858775240 0.86404858775240
3 -0.86404858775240 -0.86404858775240 0.86404858775240
4 0.86404858775240 -0.86404858775240 -0.86404858775240
5 -0.86404858775240 0.86404858775240 -0.86404858775240
length scales= 18.000000000000 18.000000000000 18.000000000000 bohr
= 9.525189754620 9.525189754620 9.525189754620 angstroms
prteigrs : about to open file t77_MPI4o_DS3_EIG
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
GWLS RESULTS
-----------------------------
For orbital |psi_e>, with e : 4
DFT eigenenergy : -2.9600051597562660E-01 Ha = -8.05458366 eV
<psi_e | V_xc | psi_e> : -3.2512360905328863E-01 Ha = -8.84706333 eV
<psi_e | Sigma_x | psi_e> : -4.2242965911486124E-01 Ha = -11.49489561 eV
For omega : -5.5581505040000001E-01 Ha = -15.12449669 eV
<psi_e | Sigma_c | psi_e>: 8.5598733755696862E-02 Ha = 2.32926000 eV
eps_e + <Sigma_xc - V_xc> : -3.0770783228150228E-01 Ha = -8.37315594 eV
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode1 0
- iomode2 0
- iomode3 1
acell 1.8000000000E+01 1.8000000000E+01 1.8000000000E+01 Bohr
amu 2.80855000E+01 1.00794000E+00
densfor_pred1 2
densfor_pred2 2
densfor_pred3 6
ecut 1.00000000E+00 Hartree
etotal1 -5.2557005545E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
1.0042698064E-01 1.0042698064E-01 1.0042698064E-01
-1.0042698064E-01 -1.0042698064E-01 1.0042698064E-01
1.0042698064E-01 -1.0042698064E-01 -1.0042698064E-01
-1.0042698064E-01 1.0042698064E-01 -1.0042698064E-01
- fftalg 401
getden1 0
getden2 1
getden3 1
getwfk1 0
getwfk2 0
getwfk3 2
gw_customnfreqsp1 0
gw_customnfreqsp2 0
gw_customnfreqsp3 1
gw_freqsp1 0.00000 Hartree
gw_freqsp2 0.00000 Hartree
gw_freqsp3 -0.55582 Hartree
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 0
iscf1 7
iscf2 -2
iscf3 -2
istwfk 1
jdtset 1 2 3
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.80000000E+04
P mkmem 1
natom 5
nband 10
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 18 18 18
nkpt 1
nline 100
nblock_lobpcg1 1
nblock_lobpcg2 1
nblock_lobpcg3 5
- npband 2
- npfft 2
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 66
ortalg1 2
ortalg2 2
ortalg3 -2
paral_kgb1 0
paral_kgb2 0
paral_kgb3 1
prtden1 1
prtden2 1
prtden3 0
prtwf1 1
prtwf2 1
prtwf3 0
rcut1 0.00000000E+00 Bohr
rcut2 0.00000000E+00 Bohr
rcut3 9.00000000E+00 Bohr
spgroup 215
strten1 2.2775297729E-05 2.2775297729E-05 2.2775297729E-05
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 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0
toldfe1 1.00000000E-10 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-25
tolwfr3 1.00000000E-25
typat 1 2 2 2 2
wfoptalg1 0
wfoptalg2 0
wfoptalg3 114
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.6404858775E-01 8.6404858775E-01 8.6404858775E-01
-8.6404858775E-01 -8.6404858775E-01 8.6404858775E-01
8.6404858775E-01 -8.6404858775E-01 -8.6404858775E-01
-8.6404858775E-01 8.6404858775E-01 -8.6404858775E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6328151964E+00 1.6328151964E+00 1.6328151964E+00
-1.6328151964E+00 -1.6328151964E+00 1.6328151964E+00
1.6328151964E+00 -1.6328151964E+00 -1.6328151964E+00
-1.6328151964E+00 1.6328151964E+00 -1.6328151964E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.0711955353E-02 9.0711955353E-02 9.0711955353E-02
-9.0711955353E-02 -9.0711955353E-02 9.0711955353E-02
9.0711955353E-02 -9.0711955353E-02 -9.0711955353E-02
-9.0711955353E-02 9.0711955353E-02 -9.0711955353E-02
zcut1 3.67493260E-03 Hartree
zcut2 3.67493260E-03 Hartree
zcut3 0.00000000E+00 Hartree
znucl 14.00000 1.00000
================================================================================
- 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] Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body G0W0 implementations
- J. Laflamme Janssen, B. Rousseau and M. Cote. Phys. Rev. B 91, 125120 (2015)
- Comment: in case the Lanczos-Sternheimer approach to GW is used.
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#laflamme2015
-
- [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] 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= 1.2 wall= 1.3
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.9 wall= 4.9
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