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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t31/t31.abi
- output file -> t31.abo
- root for input files -> t31i
- root for output files -> t31o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 2
mpw = 1618 nfft = 46656 nkpt = 2
================================================================================
P This job should need less than 14.856 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.200 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 2
mpw = 1618 nfft = 46656 nkpt = 2
================================================================================
P This job should need less than 14.942 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.200 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 2
mpw = 1618 nfft = 46656 nkpt = 2
================================================================================
P This job should need less than 22.174 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.397 Mbytes ; DEN or POT disk file : 0.714 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 2
mpw = 1618 nfft = 46656 nkpt = 2
================================================================================
P This job should need less than 24.750 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.397 Mbytes ; DEN or POT disk file : 0.714 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
amu 2.80860000E+01
bs_loband1 0
bs_loband2 0
bs_loband3 0 0
bs_loband4 0 0
ecut 2.50000000E+01 Hartree
effmass_free1 1.00000000E+00
effmass_free2 1.01000000E+00
effmass_free3 1.00000000E+00
effmass_free4 1.01000000E+00
- fftalg 512
ixc1 7
ixc2 31
ixc3 7
ixc4 31
jdtset 1 2 3 4
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kptopt 0
P mkmem 2
natom 2
nband1 4
nband2 4
nband3 4
nband4 4
ndtset 4
ngfft 36 36 36
nkpt 2
nspden1 1
nspden2 1
nspden3 2
nspden4 2
nsppol1 1
nsppol2 1
nsppol3 2
nsppol4 2
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
occ3 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000
occ4 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000
optstress1 1
optstress2 0
optstress3 1
optstress4 0
prtden 0
prtkden 1
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 227
spinmagntarget1 -9.99900000E+01
spinmagntarget2 -9.99900000E+01
spinmagntarget3 0.00000000E+00
spinmagntarget4 0.00000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-28
typat 1 1
usekden 1
wtk 0.25000 0.75000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5650000000E+00 2.5650000000E+00 2.5650000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
chkinp: Checking input parameters for consistency, jdtset= 4.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1618, }
cutoff_energies: {ecut: 25.0, 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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+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= 36 36 36
ecut(hartree)= 25.000 => boxcut(ratio)= 2.20463
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= 30.377360 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.Hamann_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.Hamann_mod
- Si psp produced from Hamann's atompp on 14 Feb 1990 ( !! OLD, for tests only )
- 14.00000 4.00000 900214 znucl, zion, pspdat
5 3 2 0 770 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1.000000E-06 2.357045E-02 r1 and al (Hamman grid)
0 0.000 0.000 0 1.0529960 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.2715070 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 1 1.2715070 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 28.17357484
--- l ekb(1:nproj) -->
1 -2.083263
2 -1.959803
pspatm: atomic psp has been read and splines computed
4.50777197E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1617.250 1617.250
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-28, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.9004679881452 -7.900E+00 1.427E-02 3.713E+01
ETOT 2 -7.9329969104179 -3.253E-02 2.209E-05 3.258E+00
ETOT 3 -7.9333328050591 -3.359E-04 1.963E-06 1.340E-02
ETOT 4 -7.9333339286292 -1.124E-06 6.595E-09 1.705E-03
ETOT 5 -7.9333340828128 -1.542E-07 9.642E-10 2.249E-06
ETOT 6 -7.9333340831204 -3.075E-10 3.787E-12 6.069E-09
ETOT 7 -7.9333340831216 -1.219E-12 1.686E-14 2.108E-11
ETOT 8 -7.9333340831216 3.908E-14 2.310E-16 1.637E-13
ETOT 9 -7.9333340831216 -8.438E-14 2.637E-18 3.801E-16
ETOT 10 -7.9333340831214 2.078E-13 3.367E-20 1.892E-18
ETOT 11 -7.9333340831217 -2.283E-13 4.648E-22 9.842E-21
ETOT 12 -7.9333340831217 -1.776E-14 6.168E-24 2.274E-22
ETOT 13 -7.9333340831217 -4.796E-14 8.878E-26 4.924E-24
ETOT 14 -7.9333340831217 9.770E-15 1.143E-27 2.643E-25
ETOT 15 -7.9333340831217 0.000E+00 8.770E-29 3.566E-26
At SCF step 15 max residual= 8.77E-29 < tolwfr= 1.00E-28 =>converged.
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 4.6123E-02 at reduced coord. 0.9444 0.9722 0.9722
) Minimum= 1.8401E-03 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.0712E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.85034605E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.85034605E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.85034605E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1300000, 5.1300000, ]
- [ 5.1300000, 0.0000000, 5.1300000, ]
- [ 5.1300000, 5.1300000, 0.0000000, ]
lattice_lengths: [ 7.25492, 7.25492, 7.25492, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7001139E+02
convergence: {deltae: 0.000E+00, res2: 3.566E-26, residm: 8.770E-29, diffor: null, }
etotal : -7.93333408E+00
entropy : 0.00000000E+00
fermie : -1.40402326E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.85034605E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.85034605E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.85034605E-05, ]
pressure_GPa: -2.0154E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.78974562
2 2.00000 1.78974562
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.482E-30; max= 87.699E-30
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35733954003335 1.35733954003335 1.35733954003335
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.260000000000 10.260000000000 10.260000000000 bohr
= 5.429358160133 5.429358160133 5.429358160133 angstroms
prteigrs : about to open file t31o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.01404 Average Vxc (hartree)= -0.33546
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.39661 -0.13132 -0.01404 -0.01404
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.07115927291455E+00
hartree : 5.57533363475101E-01
xc : -2.39924307022173E+00
Ewald energy : -8.40046478618609E+00
psp_core : 1.66947472379070E+00
local_psp : -2.22210873553022E+00
non_local_psp : -2.09684851364026E-01
total_energy : -7.93333408312172E+00
total_energy_eV : -2.15876999025446E+02
band_energy : -1.37531124941734E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.85034605E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.85034605E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.85034605E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0154E+00 GPa]
- sigma(1 1)= 2.01544105E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.01544105E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.01544105E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1618, }
cutoff_energies: {ecut: 25.0, 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:
Meta-GGA fake1 - ixc=31
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+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= 36 36 36
ecut(hartree)= 25.000 => boxcut(ratio)= 2.20463
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= 30.377360 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.Hamann_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.Hamann_mod
- Si psp produced from Hamann's atompp on 14 Feb 1990 ( !! OLD, for tests only )
- 14.00000 4.00000 900214 znucl, zion, pspdat
5 3 2 0 770 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1.000000E-06 2.357045E-02 r1 and al (Hamman grid)
0 0.000 0.000 0 1.0529960 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.2715070 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 1 1.2715070 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 28.17357484
--- l ekb(1:nproj) -->
1 -2.083263
2 -1.959803
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1617.250 1617.250
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-28, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.9004679881451 -7.900E+00 1.427E-02 3.713E+01
ETOT 2 -7.9329969104180 -3.253E-02 2.209E-05 3.258E+00
ETOT 3 -7.9333328050592 -3.359E-04 1.963E-06 1.340E-02
ETOT 4 -7.9333339286292 -1.124E-06 6.595E-09 1.705E-03
ETOT 5 -7.9333340828129 -1.542E-07 9.642E-10 2.249E-06
ETOT 6 -7.9333340831203 -3.074E-10 3.787E-12 6.069E-09
ETOT 7 -7.9333340831216 -1.261E-12 1.680E-14 2.108E-11
ETOT 8 -7.9333340831215 1.270E-13 2.309E-16 1.637E-13
ETOT 9 -7.9333340831217 -2.203E-13 2.634E-18 3.804E-16
ETOT 10 -7.9333340831215 1.608E-13 3.367E-20 1.890E-18
ETOT 11 -7.9333340831216 -9.059E-14 4.645E-22 9.841E-21
ETOT 12 -7.9333340831216 7.105E-15 6.166E-24 2.280E-22
ETOT 13 -7.9333340831216 -4.885E-14 8.867E-26 4.876E-24
ETOT 14 -7.9333340831216 2.132E-14 1.144E-27 2.463E-25
ETOT 15 -7.9333340831216 -2.665E-15 8.723E-29 3.362E-26
At SCF step 15 max residual= 8.72E-29 < tolwfr= 1.00E-28 =>converged.
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 4.6123E-02 at reduced coord. 0.9444 0.9722 0.9722
) Minimum= 1.8401E-03 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.0712E+00
--------------------------------------------------------------------------------
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1300000, 5.1300000, ]
- [ 5.1300000, 0.0000000, 5.1300000, ]
- [ 5.1300000, 5.1300000, 0.0000000, ]
lattice_lengths: [ 7.25492, 7.25492, 7.25492, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7001139E+02
convergence: {deltae: -2.665E-15, res2: 3.362E-26, residm: 8.723E-29, diffor: null, }
etotal : -7.93333408E+00
entropy : 0.00000000E+00
fermie : -1.40402326E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.78974562
2 2.00000 1.78974562
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 71.981E-30; max= 87.234E-30
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35733954003335 1.35733954003335 1.35733954003335
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.260000000000 10.260000000000 10.260000000000 bohr
= 5.429358160133 5.429358160133 5.429358160133 angstroms
prteigrs : about to open file t31o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.01404 Average Vxc (hartree)= -0.33546
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.39661 -0.13132 -0.01404 -0.01404
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 : 3.04075175536096E+00
hartree : 5.57533363475108E-01
xc : -2.36883555266804E+00
Ewald energy : -8.40046478618609E+00
psp_core : 1.66947472379070E+00
local_psp : -2.22210873553023E+00
non_local_psp : -2.09684851364027E-01
total_energy : -7.93333408312163E+00
total_energy_eV : -2.15876999025444E+02
band_energy : -1.37531124941734E+00
...
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 1618, }
cutoff_energies: {ecut: 25.0, 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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+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= 36 36 36
ecut(hartree)= 25.000 => boxcut(ratio)= 2.20463
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= 30.377360 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.Hamann_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.Hamann_mod
- Si psp produced from Hamann's atompp on 14 Feb 1990 ( !! OLD, for tests only )
- 14.00000 4.00000 900214 znucl, zion, pspdat
5 3 2 0 770 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1.000000E-06 2.357045E-02 r1 and al (Hamman grid)
0 0.000 0.000 0 1.0529960 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.2715070 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 1 1.2715070 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 28.17357484
--- l ekb(1:nproj) -->
1 -2.083263
2 -1.959803
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1617.250 1617.250
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-28, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.9004679881452 -7.900E+00 1.427E-02 7.427E+01
ETOT 2 -7.9329969104179 -3.253E-02 2.209E-05 6.516E+00
ETOT 3 -7.9333328050591 -3.359E-04 1.963E-06 2.680E-02
ETOT 4 -7.9333339286292 -1.124E-06 6.595E-09 3.411E-03
ETOT 5 -7.9333340828128 -1.542E-07 9.642E-10 4.499E-06
ETOT 6 -7.9333340831204 -3.075E-10 3.787E-12 1.214E-08
ETOT 7 -7.9333340831216 -1.193E-12 1.686E-14 4.215E-11
ETOT 8 -7.9333340831216 2.665E-15 2.310E-16 3.274E-13
ETOT 9 -7.9333340831216 -6.661E-14 2.637E-18 7.602E-16
ETOT 10 -7.9333340831214 2.016E-13 3.367E-20 3.784E-18
ETOT 11 -7.9333340831217 -2.247E-13 4.648E-22 1.968E-20
ETOT 12 -7.9333340831217 -1.688E-14 6.168E-24 4.561E-22
ETOT 13 -7.9333340831217 -4.974E-14 8.877E-26 9.762E-24
ETOT 14 -7.9333340831217 7.105E-15 1.142E-27 5.361E-25
ETOT 15 -7.9333340831217 8.882E-16 9.465E-29 6.893E-26
At SCF step 15 max residual= 9.47E-29 < tolwfr= 1.00E-28 =>converged.
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 4.6123E-02 at reduced coord. 0.9444 0.9722 0.9722
) Minimum= 1.8401E-03 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.0712E+00
Spin up density [Ha/Bohr^3]
) Maximum= 2.3062E-02 at reduced coord. 0.9444 0.9722 0.9722
) Minimum= 9.2004E-04 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 1.5356E+00
Spin down density [Ha/Bohr^3]
) Maximum= 2.3062E-02 at reduced coord. 0.9444 0.9722 0.9722
) Minimum= 9.2004E-04 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 1.5356E+00
Magnetization (spin up - spin down) [Ha/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.85034605E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.85034605E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.85034605E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1300000, 5.1300000, ]
- [ 5.1300000, 0.0000000, 5.1300000, ]
- [ 5.1300000, 5.1300000, 0.0000000, ]
lattice_lengths: [ 7.25492, 7.25492, 7.25492, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7001139E+02
convergence: {deltae: 8.882E-16, res2: 6.893E-26, residm: 9.465E-29, diffor: null, }
etotal : -7.93333408E+00
entropy : 0.00000000E+00
fermie : -1.40402326E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.85034605E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.85034605E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.85034605E-05, ]
pressure_GPa: -2.0154E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.894873 0.894873 1.789746 0.000000
2 2.00000 0.894873 0.894873 1.789746 0.000000
---------------------------------------------------------------------
Sum: 1.789746 1.789746 3.579491 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.110E-30; max= 94.652E-30
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35733954003335 1.35733954003335 1.35733954003335
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.260000000000 10.260000000000 10.260000000000 bohr
= 5.429358160133 5.429358160133 5.429358160133 angstroms
prteigrs : about to open file t31o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.01404 Average Vxc (hartree)= -0.33546
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.39661 -0.13132 -0.01404 -0.01404
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.39661 -0.13132 -0.01404 -0.01404
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 : 3.07115927291455E+00
hartree : 5.57533363475099E-01
xc : -2.39924307022173E+00
Ewald energy : -8.40046478618609E+00
psp_core : 1.66947472379070E+00
local_psp : -2.22210873553022E+00
non_local_psp : -2.09684851364026E-01
total_energy : -7.93333408312172E+00
total_energy_eV : -2.15876999025446E+02
band_energy : -1.37531124941734E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.85034605E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.85034605E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.85034605E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0154E+00 GPa]
- sigma(1 1)= 2.01544105E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.01544105E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.01544105E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 1618, }
cutoff_energies: {ecut: 25.0, 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:
Meta-GGA fake1 - ixc=31
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+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= 36 36 36
ecut(hartree)= 25.000 => boxcut(ratio)= 2.20463
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= 30.377360 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.Hamann_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.Hamann_mod
- Si psp produced from Hamann's atompp on 14 Feb 1990 ( !! OLD, for tests only )
- 14.00000 4.00000 900214 znucl, zion, pspdat
5 3 2 0 770 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1.000000E-06 2.357045E-02 r1 and al (Hamman grid)
0 0.000 0.000 0 1.0529960 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.2715070 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 1 1.2715070 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 28.17357484
--- l ekb(1:nproj) -->
1 -2.083263
2 -1.959803
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1617.250 1617.250
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-28, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.9004679881451 -7.900E+00 1.427E-02 7.427E+01
ETOT 2 -7.9329969104180 -3.253E-02 2.209E-05 6.516E+00
ETOT 3 -7.9333328050592 -3.359E-04 1.963E-06 2.680E-02
ETOT 4 -7.9333339286292 -1.124E-06 6.595E-09 3.411E-03
ETOT 5 -7.9333340828129 -1.542E-07 9.642E-10 4.499E-06
ETOT 6 -7.9333340831203 -3.074E-10 3.787E-12 1.214E-08
ETOT 7 -7.9333340831216 -1.286E-12 1.680E-14 4.215E-11
ETOT 8 -7.9333340831215 1.368E-13 2.309E-16 3.274E-13
ETOT 9 -7.9333340831217 -2.016E-13 2.634E-18 7.608E-16
ETOT 10 -7.9333340831215 1.581E-13 3.367E-20 3.780E-18
ETOT 11 -7.9333340831216 -8.704E-14 4.645E-22 1.968E-20
ETOT 12 -7.9333340831216 4.441E-15 6.166E-24 4.574E-22
ETOT 13 -7.9333340831216 -4.796E-14 8.870E-26 9.750E-24
ETOT 14 -7.9333340831216 1.954E-14 1.141E-27 4.832E-25
ETOT 15 -7.9333340831216 8.882E-16 8.621E-29 6.970E-26
At SCF step 15 max residual= 8.62E-29 < tolwfr= 1.00E-28 =>converged.
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 4.6123E-02 at reduced coord. 0.9444 0.9722 0.9722
) Minimum= 1.8401E-03 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.0712E+00
Spin up density [Ha/Bohr^3]
) Maximum= 2.3062E-02 at reduced coord. 0.9444 0.9722 0.9722
) Minimum= 9.2004E-04 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 1.5356E+00
Spin down density [Ha/Bohr^3]
) Maximum= 2.3062E-02 at reduced coord. 0.9444 0.9722 0.9722
) Minimum= 9.2004E-04 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 1.5356E+00
Magnetization (spin up - spin down) [Ha/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
--------------------------------------------------------------------------------
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1300000, 5.1300000, ]
- [ 5.1300000, 0.0000000, 5.1300000, ]
- [ 5.1300000, 5.1300000, 0.0000000, ]
lattice_lengths: [ 7.25492, 7.25492, 7.25492, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7001139E+02
convergence: {deltae: 8.882E-16, res2: 6.970E-26, residm: 8.621E-29, diffor: null, }
etotal : -7.93333408E+00
entropy : 0.00000000E+00
fermie : -1.40402326E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.894873 0.894873 1.789746 0.000000
2 2.00000 0.894873 0.894873 1.789746 0.000000
---------------------------------------------------------------------
Sum: 1.789746 1.789746 3.579491 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 73.104E-30; max= 86.210E-30
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35733954003335 1.35733954003335 1.35733954003335
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.260000000000 10.260000000000 10.260000000000 bohr
= 5.429358160133 5.429358160133 5.429358160133 angstroms
prteigrs : about to open file t31o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.01404 Average Vxc (hartree)= -0.33546
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.39661 -0.13132 -0.01404 -0.01404
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.39661 -0.13132 -0.01404 -0.01404
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 : 3.04075175536096E+00
hartree : 5.57533363475108E-01
xc : -2.36883555266804E+00
Ewald energy : -8.40046478618609E+00
psp_core : 1.66947472379070E+00
local_psp : -2.22210873553023E+00
non_local_psp : -2.09684851364027E-01
total_energy : -7.93333408312162E+00
total_energy_eV : -2.15876999025444E+02
band_energy : -1.37531124941734E+00
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
amu 2.80860000E+01
bs_loband1 0
bs_loband2 0
bs_loband3 0 0
bs_loband4 0 0
ecut 2.50000000E+01 Hartree
effmass_free1 1.00000000E+00
effmass_free2 1.01000000E+00
effmass_free3 1.00000000E+00
effmass_free4 1.01000000E+00
etotal1 -7.9333340831E+00
etotal2 -7.9333340831E+00
etotal3 -7.9333340831E+00
etotal4 -7.9333340831E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ixc1 7
ixc2 31
ixc3 7
ixc4 31
jdtset 1 2 3 4
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kptopt 0
P mkmem 2
natom 2
nband1 4
nband2 4
nband3 4
nband4 4
ndtset 4
ngfft 36 36 36
nkpt 2
nspden1 1
nspden2 1
nspden3 2
nspden4 2
nsppol1 1
nsppol2 1
nsppol3 2
nsppol4 2
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
occ3 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000
occ4 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000
optstress1 1
optstress2 0
optstress3 1
optstress4 0
prtden 0
prtkden 1
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 227
spinmagntarget1 -9.99900000E+01
spinmagntarget2 -9.99900000E+01
spinmagntarget3 0.00000000E+00
spinmagntarget4 0.00000000E+00
strten1 6.8503460505E-05 6.8503460505E-05 6.8503460505E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
strten3 6.8503460505E-05 6.8503460505E-05 6.8503460505E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-28
typat 1 1
usekden 1
wtk 0.25000 0.75000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5650000000E+00 2.5650000000E+00 2.5650000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- 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] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 11.8 wall= 12.3
================================================================================
Calculation completed.
.Delivered 98 WARNINGs and 13 COMMENTs to log file.
+Overall time at end (sec) : cpu= 11.8 wall= 12.3
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