scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v9/Refs/t35.abo

595 lines
35 KiB
Plaintext
Raw Permalink Blame History

.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 19h15 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t33-t34-t35/t35.abi
- output file -> t35.abo
- root for input files -> t35i
- root for output files -> t35o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 6
mpw = 40 nfft = 1000 nkpt = 6
================================================================================
P This job should need less than 0.840 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 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 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 4.00260200E+00
bdgw 1 8 1 8 1 8 1 8
1 8 1 8
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecutsigx 8.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
- fftalg 512
gwcalctyp 21
gw1rdm 2
istwfk 0 0 1 0 1 1
ixc 11
ixc_sigma 11
jdtset 1
kpt -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.00000000E+01
P mkmem 6
natom 1
nband 8
ndtset 1
ngfft 10 10 10
nkpt 6
nkptgw 6
nomegasi 40
npwsigx 27
npwwfn 27
nstep 20
nsym 48
ntypat 1
occ 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver 4
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 225
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
symsigma 0
toldfe 1.00000000E-06 Hartree
typat 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
xangst 1.3229430215E+00 1.3229430215E+00 1.3229430215E+00
xcart 2.5000000000E+00 2.5000000000E+00 2.5000000000E+00
x1rdm 1
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 2.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 6, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 21, }
...
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)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 2.5000000 2.5000000 G(1)= -0.2000000 0.2000000 0.2000000
R(2)= 2.5000000 0.0000000 2.5000000 G(2)= 0.2000000 -0.2000000 0.2000000
R(3)= 2.5000000 2.5000000 0.0000000 G(3)= 0.2000000 0.2000000 -0.2000000
Unit cell volume ucvol= 3.1250000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/He-GGA.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/He-GGA.psp8
- He ONCVPSP-3.2.3.1 r_core= 1.26476 1.13601
- 2.00000 2.00000 170510 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 1
extension_switch 1
pspatm : epsatm= 1.47060613
--- l ekb(1:nproj) -->
0 -3.515591 -0.802262
1 -0.679937
pspatm: atomic psp has been read and splines computed
2.94121225E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 9x 9x 9
total number of points = 729
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.064000
r_s = 1.5509
omega_plasma = 24.4031 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t35i_DS1_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.064000
r_s = 1.5509
omega_plasma = 24.4031 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 2.0000
QP Band energy [Ha] = -7.95592502835264E-01
QP Hartree energy [Ha] = 3.53069363469165E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 19.0877 [eV], located at k-point : 0.5000 0.0000 0.0000
Fundamental gap = 16.2302 [eV], Top of valence bands at : -0.2500 0.5000 0.2500
Bottom of conduction at : 0.5000 0.0000 0.0000
SIGMA fundamental parameters:
ANALYTIC CONTINUATION
number of plane-waves for SigmaX 27
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 27
number of bands 8
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
number of imaginary frequencies for Sigma 40
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 15
dimension of the eps^-1 matrix used 15
number of plane-waves for wavefunctions 27
number of bands 8
number of q-points in IBZ 6
number of frequencies 121
number of real frequencies 1
number of imag frequencies 120
Self-Consistent on Energies and Wavefunctions
Bands used for the GW 1RDM arrays 1 8
number of imaginary frequencies for Sigma_c 40
Computing the 1-RDM correction for Sx-Vxc and k-point: -0.25000 -0.25000 0.00000
from band 1 to band 8
Occs. after updating with Sx-Vxc corr. at k-point: -0.25000 -0.25000 0.00000
2.00154 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00154
Total occ. from band 1 to 8 at current k-point: 2.00000
Computing the 1-RDM correction for Sx-Vxc and k-point: -0.25000 0.25000 0.00000
from band 1 to band 8
Occs. after updating with Sx-Vxc corr. at k-point: -0.25000 0.25000 0.00000
2.00122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00122
Total occ. from band 1 to 8 at current k-point: 2.00000
Computing the 1-RDM correction for Sx-Vxc and k-point: 0.50000 0.50000 0.00000
from band 1 to band 8
Occs. after updating with Sx-Vxc corr. at k-point: 0.50000 0.50000 0.00000
2.00054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00054
Total occ. from band 1 to 8 at current k-point: 2.00000
Computing the 1-RDM correction for Sx-Vxc and k-point: -0.25000 0.50000 0.25000
from band 1 to band 8
Occs. after updating with Sx-Vxc corr. at k-point: -0.25000 0.50000 0.25000
2.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021
Total occ. from band 1 to 8 at current k-point: 2.00000
Computing the 1-RDM correction for Sx-Vxc and k-point: 0.50000 0.00000 0.00000
from band 1 to band 8
Occs. after updating with Sx-Vxc corr. at k-point: 0.50000 0.00000 0.00000
2.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007
Total occ. from band 1 to 8 at current k-point: 2.00000
Computing the 1-RDM correction for Sx-Vxc and k-point: 0.00000 0.00000 0.00000
from band 1 to band 8
Occs. after updating with Sx-Vxc corr. at k-point: 0.00000 0.00000 0.00000
2.00032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032
Total occ. from band 1 to 8 at current k-point: 2.00000
Total averaged occ. from all k-points: 2.00000
Computing band corrections Delta eik (eV)
-----------------------------------------
Band corrections Delta eik = <KS_i|K[NO]-a*K[KS]+vH[NO]-vH[KS]-Vxc[KS]|KS_i> and eik^new = eik^GS + Delta eik
-----------------------------------------------------------------------------------------------------------------------------
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
1 1 -13.494 -22.412 -8.918 -23.984 0.000 -15.021 7.113 7.067
1 2 20.020 26.836 6.817 -5.740 0.000 -12.534 3.927 3.904
1 3 37.903 45.743 7.840 -2.854 0.000 -10.685 0.995 0.986
1 4 37.903 45.743 7.841 -2.853 0.000 -10.685 0.995 0.986
1 5 41.850 48.796 6.946 -1.373 0.000 -8.337 -2.180 -2.163
1 6 42.088 49.030 6.942 -1.168 0.000 -8.122 -1.983 -1.971
1 7 65.684 75.338 9.654 -2.639 0.000 -12.271 3.311 3.290
1 8 77.541 87.140 9.599 -1.884 0.000 -11.466 2.072 2.055
-----------------------------------------------------------------------------------------------------------------------------
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
2 1 -11.110 -19.449 -8.339 -25.005 0.000 -16.607 9.395 9.335
2 2 14.098 20.287 6.189 -4.477 0.000 -10.661 1.164 1.158
2 3 23.721 30.494 6.773 -2.810 0.000 -9.583 -0.286 -0.286
2 4 40.528 47.729 7.202 -1.717 0.000 -8.929 -1.023 -1.013
2 5 42.660 51.030 8.370 -2.957 0.000 -11.313 1.804 1.789
2 6 57.976 66.210 8.235 -2.004 0.000 -10.238 0.570 0.569
2 7 63.769 72.311 8.541 -1.758 0.000 -10.297 0.289 0.287
2 8 65.601 74.067 8.466 -1.706 0.000 -10.168 0.385 0.381
-----------------------------------------------------------------------------------------------------------------------------
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
3 1 -8.842 -16.593 -7.750 -26.234 0.000 -18.408 11.983 11.907
3 2 13.077 19.064 5.987 -3.473 0.000 -9.461 -0.432 -0.431
3 3 26.978 33.581 6.603 -1.913 0.000 -8.535 -1.910 -1.891
3 4 32.448 40.047 7.599 -3.152 0.000 -10.742 1.077 1.068
3 5 32.448 40.048 7.600 -3.152 0.000 -10.742 1.077 1.068
3 6 36.662 43.543 6.881 -1.298 0.000 -8.190 -1.904 -1.893
3 7 80.481 90.022 9.541 -1.567 0.000 -11.098 2.248 2.237
3 8 93.508 103.258 9.750 -1.690 0.000 -11.428 1.947 1.936
-----------------------------------------------------------------------------------------------------------------------------
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
4 1 -7.657 -15.411 -7.754 -26.231 0.000 -18.401 11.883 11.808
4 2 18.408 24.800 6.392 -3.119 0.000 -9.512 -0.370 -0.370
4 3 18.408 24.801 6.393 -3.118 0.000 -9.512 -0.370 -0.370
4 4 20.122 26.371 6.249 -2.300 0.000 -8.565 -1.951 -1.935
4 5 52.392 60.167 7.774 -1.824 0.000 -9.601 0.071 0.074
4 6 57.020 65.903 8.882 -2.538 0.000 -11.410 1.643 1.632
4 7 61.535 69.472 7.937 -1.397 0.000 -9.336 -0.564 -0.562
4 8 61.535 69.468 7.934 -1.400 0.000 -9.336 -0.564 -0.562
-----------------------------------------------------------------------------------------------------------------------------
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
5 1 -10.515 -18.853 -8.338 -25.602 0.000 -17.198 10.217 10.151
5 2 8.573 14.114 5.540 -3.419 0.000 -8.968 -1.242 -1.233
5 3 33.715 41.340 7.625 -3.107 0.000 -10.722 1.825 1.816
5 4 45.387 54.341 8.954 -3.398 0.000 -12.327 3.088 3.063
5 5 45.387 54.353 8.966 -3.385 0.000 -12.327 3.088 3.063
5 6 52.444 59.762 7.318 -1.084 0.000 -8.415 -1.896 -1.884
5 7 52.444 59.770 7.327 -1.075 0.000 -8.415 -1.896 -1.884
5 8 53.932 60.544 6.612 -0.730 0.000 -7.371 -3.491 -3.462
-----------------------------------------------------------------------------------------------------------------------------
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
6 1 -17.571 -27.491 -9.921 -24.102 0.000 -14.143 5.889 5.851
6 2 28.181 35.954 7.773 -5.656 0.000 -13.400 5.440 5.412
6 3 50.729 60.057 9.329 -3.264 0.000 -12.568 3.207 3.183
6 4 50.729 60.068 9.340 -3.252 0.000 -12.568 3.207 3.183
6 5 50.729 60.057 9.329 -3.264 0.000 -12.568 3.207 3.183
6 6 57.206 64.811 7.605 -1.132 0.000 -8.742 -1.180 -1.175
6 7 57.206 64.816 7.610 -1.127 0.000 -8.742 -1.180 -1.175
6 8 57.206 64.811 7.605 -1.132 0.000 -8.742 -1.180 -1.175
-----------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------------------------
Ekinetic = : 2.10882 Ha , 57.384 eV
Evext_l = : -1.38864 Ha , -37.787 eV
Evext_nl = : -0.98734 Ha , -26.867 eV
Epsp_core = : 0.09412 Ha , 2.561 eV
Ehartree = : 0.35763 Ha , 9.732 eV
Ex[SD] = : -0.92951 Ha , -25.293 eV
Exc[MBB] = : -0.93472 Ha , -25.435 eV
Enn = : -1.83394 Ha , -49.904 eV
-------------------------------------------------------------------------------------------------
Etot[SD] = : -2.57887 Ha , -70.175 eV
Etot[MBB] = : -2.58408 Ha , -70.316 eV
Vee[SD] = : -0.57188 Ha , -15.562 eV
Vee[MBB] = : -0.57708 Ha , -15.703 eV
Density = : 2.00000
Vee[SD] (= Ehartree + Ex[SD]) energy obtained using GW 1-RDM:
Vee[MBB] (= Ehartree + Exc[MBB]) energy obtained using GW 1-RDM:
-------------------------------------------------------------------------------------------------
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 4.00260200E+00
bdgw 1 8 1 8 1 8 1 8
1 8 1 8
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecutsigx 8.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
etotal1 0.0000000000E+00
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
gwcalctyp 21
gw1rdm 2
istwfk 0 0 1 0 1 1
ixc 11
ixc_sigma 11
jdtset 1
kpt -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.00000000E+01
P mkmem 6
natom 1
nband 8
ndtset 1
ngfft 10 10 10
nkpt 6
nkptgw 6
nomegasi 40
npwsigx 27
npwwfn 27
nstep 20
nsym 48
ntypat 1
occ 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver 4
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 225
strten1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
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
symsigma 0
toldfe 1.00000000E-06 Hartree
typat 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
xangst 1.3229430215E+00 1.3229430215E+00 1.3229430215E+00
xcart 2.5000000000E+00 2.5000000000E+00 2.5000000000E+00
x1rdm 1
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 2.00000
================================================================================
- 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] Effect of self-consistency on quasiparticles in solids
- F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).
- Comment: in case gwcalctyp >= 10.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 0.7 wall= 0.8
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 9 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.7 wall= 0.8
Reference in New Issue View Git Blame Copy Permalink