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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 19h03 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_teph4isotc_1-teph4isotc_2-teph4isotc_3-teph4isotc_4-teph4isotc_5-teph4isotc_6-teph4isotc_7/teph4isotc_4.abi
- output file -> teph4isotc_4.abo
- root for input files -> teph4isotc_4i
- root for output files -> teph4isotc_4o
DATASET 1 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
lnmax = 4 mgfft = 40 mpssoang = 2 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 4 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 60
mpw = 2214 nfft = 51840 nkpt = 60
================================================================================
P This job should need less than 29.635 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 16.218 Mbytes ; DEN or POT disk file : 0.398 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 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.43050000E+01 1.08110000E+01
ecut 3.80000000E+01 Hartree
- fftalg 512
iscf -2
ixc -1012
jdtset 1
kpt 5.55555556E-02 0.00000000E+00 0.00000000E+00
1.11111111E-01 0.00000000E+00 0.00000000E+00
4.44444444E-01 0.00000000E+00 0.00000000E+00
5.55555556E-02 5.55555556E-02 0.00000000E+00
3.88888889E-01 5.55555556E-02 0.00000000E+00
3.88888889E-01 1.11111111E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
2.77777778E-01 2.22222222E-01 0.00000000E+00
5.55555556E-02 0.00000000E+00 5.55555556E-02
1.11111111E-01 0.00000000E+00 5.55555556E-02
4.44444444E-01 0.00000000E+00 5.55555556E-02
5.00000000E-01 0.00000000E+00 5.55555556E-02
5.55555556E-02 5.55555556E-02 5.55555556E-02
4.44444444E-01 5.55555556E-02 5.55555556E-02
3.88888889E-01 1.11111111E-01 5.55555556E-02
3.33333333E-01 1.66666667E-01 5.55555556E-02
2.77777778E-01 2.22222222E-01 5.55555556E-02
5.55555556E-02 0.00000000E+00 1.11111111E-01
1.11111111E-01 0.00000000E+00 1.11111111E-01
5.55555556E-02 5.55555556E-02 1.11111111E-01
4.44444444E-01 1.11111111E-01 1.11111111E-01
3.88888889E-01 1.66666667E-01 1.11111111E-01
3.33333333E-01 2.22222222E-01 1.11111111E-01
2.77777778E-01 2.77777778E-01 1.11111111E-01
5.55555556E-02 0.00000000E+00 1.66666667E-01
1.11111111E-01 0.00000000E+00 1.66666667E-01
5.55555556E-02 5.55555556E-02 1.66666667E-01
3.33333333E-01 2.77777778E-01 1.66666667E-01
1.11111111E-01 0.00000000E+00 2.22222222E-01
5.55555556E-02 5.55555556E-02 2.22222222E-01
3.33333333E-01 3.33333333E-01 2.22222222E-01
1.11111111E-01 0.00000000E+00 2.77777778E-01
5.00000000E-01 0.00000000E+00 2.77777778E-01
5.55555556E-02 5.55555556E-02 2.77777778E-01
4.44444444E-01 5.55555556E-02 2.77777778E-01
4.44444444E-01 1.11111111E-01 2.77777778E-01
3.88888889E-01 1.66666667E-01 2.77777778E-01
3.88888889E-01 2.22222222E-01 2.77777778E-01
1.11111111E-01 0.00000000E+00 3.33333333E-01
4.44444444E-01 0.00000000E+00 3.33333333E-01
5.55555556E-02 5.55555556E-02 3.33333333E-01
3.88888889E-01 1.11111111E-01 3.33333333E-01
3.33333333E-01 2.22222222E-01 3.33333333E-01
2.77777778E-01 2.77777778E-01 3.33333333E-01
1.11111111E-01 0.00000000E+00 3.88888889E-01
5.55555556E-02 5.55555556E-02 3.88888889E-01
1.11111111E-01 5.55555556E-02 3.88888889E-01
3.88888889E-01 5.55555556E-02 3.88888889E-01
3.33333333E-01 1.66666667E-01 3.88888889E-01
1.11111111E-01 0.00000000E+00 4.44444444E-01
outvar_i_n : Printing only first 50 k-points.
kptopt 0
P mkmem 60
natom 3
nband 8
nbdbuf 2
ndtset 1
ngfft 36 36 40
nkpt 60
nsym 24
ntypat 2
occopt 4
rprim 5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
-5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.6575051400E+00
spgroup 191
symrel 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
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 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
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tolwfr 1.00000000E-18
tsmear 2.00000000E-02 Hartree
typat 1 2 2
wtk 0.00103 0.00103 0.00103 0.00103 0.00206 0.00206
0.00206 0.00206 0.00206 0.00206 0.00206 0.00103
0.00206 0.00412 0.00412 0.00412 0.00412 0.00206
0.00206 0.00206 0.00206 0.00412 0.00412 0.00206
0.00206 0.00206 0.00206 0.00412 0.00206 0.00206
0.00069 0.00206 0.00103 0.00206 0.00412 0.00206
0.00412 0.00206 0.00206 0.00206 0.00206 0.00412
0.00412 0.00206 0.00206 0.00206 0.00412 0.00412
0.00412 0.00206
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
znucl 12.00000 5.00000
================================================================================
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: 3, nkpt: 60, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2214, }
cutoff_energies: {ecut: 38.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename: getwfk from: MgB2_eph4isotc/flow_mgb2_phonons/w0/t0/outdata/out_WFK.nc
mkfilename: getden from: MgB2_eph4isotc/flow_mgb2_phonons/w0/t0/outdata/out_DEN.nc
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0503959 2.9158474 0.0000000 G(1)= 0.0990021 0.1714767 0.0000000
R(2)= -5.0503959 2.9158474 0.0000000 G(2)= -0.0990021 0.1714767 0.0000000
R(3)= 0.0000000 0.0000000 6.6575051 G(3)= 0.0000000 0.0000000 0.1502064
Unit cell volume ucvol= 1.9607929E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 40
ecut(hartree)= 38.000 => boxcut(ratio)= 2.16517
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Mg-low.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Mg-low.psp8
- Mg ONCVPSP-3.3.0 r_core= 2.31813 2.10714
- 12.00000 2.00000 171101 znucl, zion, pspdat
8 -1012 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= -8.82287245
--- l ekb(1:nproj) -->
0 6.239305 0.688626
1 4.197993 0.757155
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/B.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/B.psp8
- B ONCVPSP-3.3.0 r_core= 1.20849 1.20849
- 5.00000 3.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 2.90000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 3.19369224
--- l ekb(1:nproj) -->
0 8.437831 1.245441
1 -3.670611 -0.766497
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file MgB2_eph4isotc/flow_mgb2_phonons/w0/t0/outdata/out_WFK.nc
================================================================================
prteigrs : about to open file teph4isotc_4o_DS1_EIG
Non-SCF case, kpt 1 ( 0.05556 0.00000 0.00000), residuals and eigenvalues=
7.50E-19 6.34E-19 8.95E-19 2.78E-19 4.31E-19 9.58E-19 2.34E-19 4.93E-12
-1.6695E-01 1.7740E-01 2.8582E-01 2.9113E-01 3.4591E-01 5.1237E-01
5.2221E-01 5.8822E-01
Non-SCF case, kpt 2 ( 0.11111 0.00000 0.00000), residuals and eigenvalues=
4.30E-19 6.35E-19 4.83E-19 5.95E-19 8.50E-19 8.23E-19 6.91E-19 1.67E-07
-1.6108E-01 1.8317E-01 2.5895E-01 2.7866E-01 3.5125E-01 5.0688E-01
5.4640E-01 5.9995E-01
Non-SCF case, kpt 3 ( 0.44444 0.00000 0.00000), residuals and eigenvalues=
3.49E-19 2.61E-19 3.22E-19 8.47E-19 8.81E-19 6.64E-19 1.55E-17 2.00E-15
-4.7788E-02 2.2380E-02 2.0490E-01 2.8254E-01 4.0765E-01 4.2562E-01
4.7222E-01 5.4970E-01
Non-SCF case, kpt 4 ( 0.05556 0.05556 0.00000), residuals and eigenvalues=
5.31E-19 8.40E-19 5.38E-19 5.38E-19 4.08E-19 5.62E-19 2.61E-16 3.46E-09
-1.6304E-01 1.8125E-01 2.6863E-01 2.8099E-01 3.4955E-01 5.1283E-01
5.3373E-01 5.9741E-01
Non-SCF case, kpt 5 ( 0.38889 0.05556 0.00000), residuals and eigenvalues=
7.54E-19 9.85E-19 4.61E-19 8.68E-19 2.46E-19 5.57E-19 3.63E-18 2.90E-16
-6.0300E-02 4.1295E-02 1.9811E-01 2.7490E-01 4.2008E-01 4.2990E-01
4.7224E-01 5.6119E-01
Non-SCF case, kpt 6 ( 0.38889 0.11111 0.00000), residuals and eigenvalues=
3.75E-19 2.76E-19 5.76E-19 4.04E-19 7.17E-19 6.80E-19 3.74E-19 3.04E-16
-4.2393E-02 2.7306E-02 1.7266E-01 2.8865E-01 4.0482E-01 4.5285E-01
4.8451E-01 5.5551E-01
Non-SCF case, kpt 7 ( 0.33333 0.16667 0.00000), residuals and eigenvalues=
5.28E-19 7.78E-19 4.44E-19 8.17E-19 8.26E-19 8.05E-19 5.07E-19 3.13E-15
-4.9369E-02 5.0234E-02 1.4545E-01 2.8646E-01 4.1295E-01 4.5616E-01
5.1103E-01 5.6989E-01
Non-SCF case, kpt 8 ( 0.27778 0.22222 0.00000), residuals and eigenvalues=
5.50E-19 1.85E-19 4.97E-19 7.67E-19 7.31E-19 7.27E-19 3.80E-17 1.08E-13
-5.2948E-02 7.2245E-02 1.2051E-01 2.8512E-01 4.1856E-01 4.5521E-01
5.3597E-01 5.8121E-01
Non-SCF case, kpt 9 ( 0.05556 0.00000 0.05556), residuals and eigenvalues=
2.25E-19 6.78E-19 9.56E-19 2.30E-19 5.60E-19 8.65E-19 5.15E-19 4.15E-12
-1.6597E-01 1.6894E-01 2.8623E-01 2.9150E-01 3.5660E-01 5.1280E-01
5.2258E-01 5.8713E-01
Non-SCF case, kpt 10 ( 0.11111 0.00000 0.05556), residuals and eigenvalues=
5.85E-19 7.24E-19 5.78E-19 6.26E-19 2.24E-19 5.62E-19 8.01E-19 1.23E-10
-1.6011E-01 1.7475E-01 2.5943E-01 2.7902E-01 3.6183E-01 5.0746E-01
5.4678E-01 5.9361E-01
Non-SCF case, kpt 11 ( 0.44444 0.00000 0.05556), residuals and eigenvalues=
5.91E-19 3.07E-19 6.54E-19 2.59E-19 5.26E-19 4.62E-19 7.04E-19 1.14E-16
-4.6950E-02 2.3144E-02 2.0521E-01 2.7552E-01 3.9451E-01 4.3418E-01
4.7995E-01 5.5809E-01
Non-SCF case, kpt 12 ( 0.50000 0.00000 0.05556), residuals and eigenvalues=
5.19E-19 9.55E-19 4.57E-19 5.23E-19 4.13E-19 8.51E-19 3.74E-19 4.60E-17
-2.5165E-02 -1.7254E-03 2.0336E-01 2.8494E-01 3.8268E-01 4.3452E-01
4.8705E-01 5.4697E-01
Non-SCF case, kpt 13 ( 0.05556 0.05556 0.05556), residuals and eigenvalues=
2.79E-19 6.39E-19 8.23E-19 3.23E-19 7.56E-19 5.59E-19 3.80E-17 2.54E-13
-1.6206E-01 1.7282E-01 2.6907E-01 2.8140E-01 3.6015E-01 5.1335E-01
5.3410E-01 5.9361E-01
Non-SCF case, kpt 14 ( 0.44444 0.05556 0.05556), residuals and eigenvalues=
2.36E-19 4.29E-19 6.36E-19 8.40E-19 8.45E-19 8.94E-19 7.84E-17 1.72E-15
-3.2005E-02 8.4994E-03 1.9473E-01 2.8394E-01 3.8609E-01 4.4365E-01
4.8615E-01 5.5128E-01
Non-SCF case, kpt 15 ( 0.38889 0.11111 0.05556), residuals and eigenvalues=
4.48E-19 6.71E-19 8.82E-19 4.45E-19 7.50E-19 5.66E-19 7.67E-19 3.13E-17
-4.1563E-02 2.8062E-02 1.7309E-01 2.8160E-01 3.9438E-01 4.6147E-01
4.9078E-01 5.6163E-01
Non-SCF case, kpt 16 ( 0.33333 0.16667 0.05556), residuals and eigenvalues=
6.87E-19 6.18E-19 6.48E-19 6.43E-19 4.68E-19 6.47E-19 4.80E-19 1.09E-12
-4.8529E-02 5.0958E-02 1.4596E-01 2.7918E-01 4.0386E-01 4.6582E-01
5.1665E-01 5.7249E-01
Non-SCF case, kpt 17 ( 0.27778 0.22222 0.05556), residuals and eigenvalues=
6.86E-19 1.72E-19 4.98E-19 6.51E-19 2.80E-19 4.62E-19 5.49E-14 4.97E-11
-5.2104E-02 7.2944E-02 1.2107E-01 2.7771E-01 4.1037E-01 4.6468E-01
5.4392E-01 5.7749E-01
Non-SCF case, kpt 18 ( 0.05556 0.00000 0.11111), residuals and eigenvalues=
5.89E-19 2.55E-19 6.38E-19 8.00E-19 6.56E-19 7.31E-19 6.96E-19 6.49E-15
-1.6305E-01 1.4827E-01 2.8740E-01 2.9259E-01 3.8394E-01 5.1406E-01
5.2365E-01 5.8410E-01
Non-SCF case, kpt 19 ( 0.11111 0.00000 0.11111), residuals and eigenvalues=
7.20E-19 4.40E-19 6.46E-19 3.73E-19 3.43E-19 7.21E-19 3.51E-19 9.51E-12
-1.5721E-01 1.5417E-01 2.6079E-01 2.8007E-01 3.8887E-01 5.0918E-01
5.4790E-01 5.8215E-01
Non-SCF case, kpt 20 ( 0.05556 0.05556 0.11111), residuals and eigenvalues=
7.59E-19 7.38E-19 6.43E-19 3.49E-19 9.22E-19 7.39E-19 4.29E-16 4.14E-15
-1.5916E-01 1.5221E-01 2.7033E-01 2.8252E-01 3.8728E-01 5.1491E-01
5.3515E-01 5.8516E-01
Non-SCF case, kpt 21 ( 0.44444 0.11111 0.11111), residuals and eigenvalues=
7.83E-19 2.88E-19 5.56E-19 6.89E-19 6.94E-19 3.88E-19 1.86E-17 7.50E-14
-1.7662E-02 5.8890E-03 1.7243E-01 2.7434E-01 3.5916E-01 4.7912E-01
5.1422E-01 5.6717E-01
Non-SCF case, kpt 22 ( 0.38889 0.16667 0.11111), residuals and eigenvalues=
4.61E-19 2.09E-19 2.91E-19 6.23E-19 7.65E-19 4.97E-19 8.62E-19 3.09E-13
-1.9130E-02 2.0766E-02 1.4327E-01 2.7912E-01 3.6079E-01 5.0692E-01
5.2060E-01 5.6472E-01
Non-SCF case, kpt 23 ( 0.33333 0.22222 0.11111), residuals and eigenvalues=
3.73E-19 2.20E-19 4.82E-19 7.49E-19 7.61E-19 7.18E-19 3.91E-15 9.96E-17
-2.3192E-02 4.3279E-02 1.1402E-01 2.8122E-01 3.6484E-01 5.0995E-01
5.4549E-01 5.5940E-01
Non-SCF case, kpt 24 ( 0.27778 0.27778 0.11111), residuals and eigenvalues=
8.23E-19 3.60E-19 6.72E-19 9.26E-19 9.86E-19 3.76E-19 4.80E-16 1.25E-17
-2.4741E-02 5.8567E-02 9.6493E-02 2.8173E-01 3.6695E-01 5.0915E-01
5.5263E-01 5.6088E-01
Non-SCF case, kpt 25 ( 0.05556 0.00000 0.16667), residuals and eigenvalues=
8.73E-19 8.15E-19 2.73E-19 5.93E-19 5.54E-19 5.30E-19 9.81E-19 5.98E-15
-1.5830E-01 1.2250E-01 2.8922E-01 2.9428E-01 4.2075E-01 5.1608E-01
5.2534E-01 5.7969E-01
Non-SCF case, kpt 26 ( 0.11111 0.00000 0.16667), residuals and eigenvalues=
3.15E-19 9.96E-19 4.38E-19 2.59E-19 8.08E-19 8.99E-19 9.44E-19 2.24E-12
-1.5249E-01 1.2852E-01 2.6289E-01 2.8171E-01 4.2512E-01 5.1207E-01
5.4966E-01 5.6965E-01
Non-SCF case, kpt 27 ( 0.05556 0.05556 0.16667), residuals and eigenvalues=
8.69E-19 4.94E-19 7.76E-19 9.15E-19 3.97E-19 6.89E-19 4.10E-18 5.45E-15
-1.5443E-01 1.2652E-01 2.7231E-01 2.8422E-01 4.2374E-01 5.1747E-01
5.3677E-01 5.7513E-01
Non-SCF case, kpt 28 ( 0.33333 0.27778 0.16667), residuals and eigenvalues=
8.02E-19 2.81E-19 6.73E-19 3.80E-19 7.81E-19 7.80E-19 1.78E-14 4.81E-12
5.0199E-03 3.8854E-02 8.7494E-02 2.8019E-01 3.2229E-01 5.1420E-01
5.6030E-01 5.7902E-01
Non-SCF case, kpt 29 ( 0.11111 0.00000 0.22222), residuals and eigenvalues=
2.80E-19 8.92E-19 6.48E-19 9.37E-19 1.83E-19 9.07E-19 9.85E-19 3.20E-17
-1.4616E-01 1.0198E-01 2.6552E-01 2.8376E-01 4.6565E-01 5.1655E-01
5.5189E-01 5.5724E-01
Non-SCF case, kpt 30 ( 0.05556 0.05556 0.22222), residuals and eigenvalues=
6.65E-19 7.78E-19 8.04E-19 9.58E-19 8.64E-19 9.04E-19 7.85E-19 3.93E-16
-1.4808E-01 9.9931E-02 2.7482E-01 2.8634E-01 4.6483E-01 5.2124E-01
5.3870E-01 5.6493E-01
Non-SCF case, kpt 31 ( 0.33333 0.33333 0.22222), residuals and eigenvalues=
6.90E-19 3.19E-19 2.86E-19 7.84E-19 6.47E-19 5.90E-19 2.77E-13 4.54E-13
3.1566E-02 3.1566E-02 7.7278E-02 2.7857E-01 2.7857E-01 4.8050E-01
6.0784E-01 6.0784E-01
Non-SCF case, kpt 32 ( 0.11111 0.00000 0.27778), residuals and eigenvalues=
2.99E-19 4.56E-19 6.09E-19 3.32E-19 3.92E-19 7.28E-19 4.65E-17 6.00E-19
-1.3856E-01 7.6719E-02 2.6844E-01 2.8601E-01 5.0261E-01 5.2759E-01
5.4578E-01 5.5436E-01
Non-SCF case, kpt 33 ( 0.50000 0.00000 0.27778), residuals and eigenvalues=
8.84E-19 3.65E-19 5.72E-19 2.32E-19 7.53E-19 3.45E-19 9.86E-13 3.18E-09
-7.7517E-03 1.5062E-02 2.0127E-01 2.0927E-01 2.8340E-01 4.6933E-01
6.2257E-01 6.2744E-01
Non-SCF case, kpt 34 ( 0.05556 0.05556 0.27778), residuals and eigenvalues=
3.26E-19 3.53E-19 3.22E-19 8.53E-19 3.91E-19 7.43E-19 1.83E-17 1.32E-17
-1.4045E-01 7.4631E-02 2.7760E-01 2.8865E-01 5.0476E-01 5.2924E-01
5.4034E-01 5.5578E-01
Non-SCF case, kpt 35 ( 0.44444 0.05556 0.27778), residuals and eigenvalues=
7.27E-19 9.43E-19 4.96E-19 9.15E-19 7.06E-19 7.10E-19 5.95E-14 1.36E-11
-1.4382E-02 2.4971E-02 1.9915E-01 2.0171E-01 2.8818E-01 4.7907E-01
5.9407E-01 6.2205E-01
Non-SCF case, kpt 36 ( 0.44444 0.11111 0.27778), residuals and eigenvalues=
3.67E-19 3.31E-19 8.15E-19 5.94E-19 3.60E-19 5.38E-19 1.92E-15 8.18E-10
-2.7380E-03 2.0125E-02 1.7975E-01 2.0746E-01 2.8477E-01 5.0096E-01
5.5809E-01 6.2574E-01
Non-SCF case, kpt 37 ( 0.38889 0.16667 0.27778), residuals and eigenvalues=
4.32E-19 3.26E-19 3.15E-19 6.43E-19 3.03E-19 5.25E-19 1.21E-14 5.72E-10
-4.1816E-03 3.4606E-02 1.5215E-01 2.1156E-01 2.8872E-01 5.0297E-01
5.5822E-01 6.2780E-01
Non-SCF case, kpt 38 ( 0.38889 0.22222 0.27778), residuals and eigenvalues=
7.92E-19 1.67E-19 2.25E-19 6.75E-19 2.95E-19 6.11E-19 4.98E-14 1.87E-13
1.2272E-02 3.4071E-02 1.2159E-01 2.2599E-01 2.8102E-01 4.7873E-01
5.9514E-01 6.3412E-01
Non-SCF case, kpt 39 ( 0.11111 0.00000 0.33333), residuals and eigenvalues=
7.50E-19 7.51E-19 3.24E-19 6.91E-19 7.52E-19 3.55E-19 6.04E-19 1.01E-18
-1.3029E-01 5.4219E-02 2.7130E-01 2.8818E-01 5.1637E-01 5.3555E-01
5.5680E-01 5.6276E-01
Non-SCF case, kpt 40 ( 0.44444 0.00000 0.33333), residuals and eigenvalues=
3.96E-19 4.42E-19 5.64E-19 3.74E-19 2.58E-19 8.27E-19 4.34E-09 2.38E-10
-2.2241E-02 4.4872E-02 1.6926E-01 2.1298E-01 2.7944E-01 4.7934E-01
6.2076E-01 6.3106E-01
Non-SCF case, kpt 41 ( 0.05556 0.05556 0.33333), residuals and eigenvalues=
6.39E-19 3.57E-19 4.45E-19 2.55E-19 8.49E-19 9.24E-19 2.39E-19 9.71E-19
-1.3215E-01 5.2084E-02 2.8031E-01 2.9087E-01 5.2175E-01 5.3984E-01
5.4995E-01 5.6079E-01
Non-SCF case, kpt 42 ( 0.38889 0.11111 0.33333), residuals and eigenvalues=
2.64E-19 4.83E-19 8.87E-19 5.05E-19 7.33E-19 7.17E-19 4.90E-19 2.90E-11
-1.7086E-02 4.9534E-02 1.7494E-01 1.8487E-01 2.8064E-01 5.0706E-01
5.4639E-01 6.5977E-01
Non-SCF case, kpt 43 ( 0.33333 0.22222 0.33333), residuals and eigenvalues=
7.55E-19 4.54E-19 6.61E-19 3.91E-19 3.13E-19 5.34E-19 1.92E-12 1.35E-07
-1.7871E-03 6.2064E-02 1.2800E-01 1.9294E-01 2.7701E-01 4.6464E-01
6.0421E-01 6.6747E-01
Non-SCF case, kpt 44 ( 0.27778 0.27778 0.33333), residuals and eigenvalues=
3.67E-19 7.63E-19 1.99E-19 4.77E-19 2.68E-19 5.49E-19 3.96E-09 3.19E-06
-3.2922E-03 7.7173E-02 1.1095E-01 1.9291E-01 2.8092E-01 4.5526E-01
6.3749E-01 6.6095E-01
Non-SCF case, kpt 45 ( 0.11111 0.00000 0.38889), residuals and eigenvalues=
9.11E-19 3.39E-19 1.82E-19 1.93E-19 5.36E-19 6.91E-19 8.21E-19 2.69E-14
-1.2238E-01 3.5927E-02 2.7373E-01 2.9000E-01 5.2044E-01 5.2847E-01
5.5886E-01 6.0370E-01
Non-SCF case, kpt 46 ( 0.05556 0.05556 0.38889), residuals and eigenvalues=
7.77E-19 2.12E-19 8.77E-19 5.82E-19 6.94E-19 6.62E-19 1.59E-18 5.17E-14
-1.2420E-01 3.3744E-02 2.8261E-01 2.9273E-01 5.2623E-01 5.3588E-01
5.4914E-01 6.0186E-01
Non-SCF case, kpt 47 ( 0.11111 0.05556 0.38889), residuals and eigenvalues=
3.47E-19 3.04E-19 2.18E-19 3.18E-19 4.57E-19 9.64E-19 2.02E-16 2.85E-15
-1.1692E-01 4.2453E-02 2.5505E-01 2.7612E-01 4.9855E-01 5.2678E-01
5.7330E-01 6.0845E-01
Non-SCF case, kpt 48 ( 0.38889 0.05556 0.38889), residuals and eigenvalues=
7.97E-19 9.65E-19 4.36E-19 8.56E-19 3.46E-19 4.64E-19 2.80E-15 5.63E-08
-2.7915E-02 6.7895E-02 1.4296E-01 2.0926E-01 2.8090E-01 4.9797E-01
5.7050E-01 6.6529E-01
Non-SCF case, kpt 49 ( 0.33333 0.16667 0.38889), residuals and eigenvalues=
7.27E-19 4.18E-19 3.10E-19 4.72E-19 4.29E-19 9.34E-19 5.26E-17 5.74E-06
-1.7630E-02 7.6290E-02 1.5433E-01 1.6337E-01 2.8048E-01 4.8387E-01
5.6770E-01 6.9472E-01
Non-SCF case, kpt 50 ( 0.11111 0.00000 0.44444), residuals and eigenvalues=
7.34E-19 7.68E-19 3.67E-19 3.53E-19 6.12E-19 4.50E-19 5.68E-19 1.97E-10
-1.1638E-01 2.3627E-02 2.7537E-01 2.9120E-01 5.2039E-01 5.2613E-01
5.6025E-01 6.3696E-01
Non-SCF case, kpt 51 ( 0.05556 0.05556 0.44444), residuals and eigenvalues=
9.09E-19 1.61E-19 2.78E-19 8.26E-19 7.96E-19 9.92E-19 2.15E-19 1.28E-10
-1.1817E-01 2.1405E-02 2.8416E-01 2.9397E-01 5.2854E-01 5.3222E-01
5.4983E-01 6.3529E-01
Non-SCF case, kpt 52 ( 0.11111 0.05556 0.44444), residuals and eigenvalues=
4.08E-19 8.66E-19 7.86E-19 7.91E-19 7.46E-19 6.15E-19 7.57E-17 2.32E-11
-1.1102E-01 3.0270E-02 2.5687E-01 2.7736E-01 4.9298E-01 5.2964E-01
5.7476E-01 6.3837E-01
Non-SCF case, kpt 53 ( 0.27778 0.22222 0.44444), residuals and eigenvalues=
7.01E-19 3.83E-19 9.76E-19 3.55E-19 6.71E-19 6.24E-19 1.75E-11 1.23E-09
-1.6509E-02 1.0076E-01 1.4010E-01 1.4349E-01 2.8204E-01 4.5622E-01
6.1354E-01 6.7676E-01
Non-SCF case, kpt 54 ( 0.11111 0.00000 0.50000), residuals and eigenvalues=
5.41E-19 4.82E-19 7.98E-19 6.54E-19 8.01E-19 8.73E-19 3.16E-19 1.09E-05
-1.1409E-01 1.9223E-02 2.7595E-01 2.9163E-01 5.1937E-01 5.2632E-01
5.6074E-01 6.5055E-01
Non-SCF case, kpt 55 ( 0.16667 0.00000 0.50000), residuals and eigenvalues=
6.67E-19 6.90E-19 5.47E-19 4.21E-19 9.44E-19 5.97E-19 2.57E-12 7.44E-04
-1.0523E-01 3.0355E-02 2.4225E-01 2.7515E-01 4.7326E-01 5.2235E-01
5.9685E-01 6.5594E-01
Non-SCF case, kpt 56 ( 0.38889 0.00000 0.50000), residuals and eigenvalues=
6.00E-19 5.70E-20 3.20E-19 4.67E-19 4.80E-19 5.42E-19 2.10E-17 3.88E-19
-3.5230E-02 8.9131E-02 1.1392E-01 2.2152E-01 2.8706E-01 4.9885E-01
6.0726E-01 6.1410E-01
Non-SCF case, kpt 57 ( 0.05556 0.05556 0.50000), residuals and eigenvalues=
6.19E-19 5.60E-19 4.59E-19 6.94E-19 6.25E-19 3.65E-19 9.75E-18 1.70E-05
-1.1586E-01 1.6984E-02 2.8470E-01 2.9441E-01 5.2931E-01 5.3087E-01
5.5017E-01 6.4893E-01
Non-SCF case, kpt 58 ( 0.11111 0.05556 0.50000), residuals and eigenvalues=
2.41E-19 1.62E-19 5.63E-19 4.69E-19 3.56E-19 5.87E-19 1.36E-14 1.42E-07
-1.0877E-01 2.5915E-02 2.5751E-01 2.7779E-01 4.9104E-01 5.3063E-01
5.7528E-01 6.4686E-01
Non-SCF case, kpt 59 ( 0.33333 0.11111 0.50000), residuals and eigenvalues=
7.67E-19 6.87E-19 2.17E-19 7.48E-19 8.76E-19 2.79E-19 1.60E-17 2.49E-08
-3.0107E-02 9.3120E-02 1.2009E-01 1.9486E-01 2.8701E-01 5.1738E-01
5.3499E-01 7.1007E-01
Non-SCF case, kpt 60 ( 0.27778 0.22222 0.50000), residuals and eigenvalues=
5.67E-19 7.91E-19 7.63E-19 5.71E-19 2.19E-19 4.11E-19 1.47E-14 1.06E-11
-1.4832E-02 1.0197E-01 1.3799E-01 1.4266E-01 2.7889E-01 4.5336E-01
6.1466E-01 6.7860E-01
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0503959, 2.9158474, 0.0000000, ]
- [ -5.0503959, 2.9158474, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.6575051, ]
lattice_lengths: [ 5.83169, 5.83169, 6.65751, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9607929E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.961E-19, diffor: 0.000E+00, }
etotal : -6.95706749E+00
entropy : 0.00000000E+00
fermie : 2.82247115E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 3.3333E-01, 6.6667E-01, 5.0000E-01, B]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, B]
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 0.41018140
2 2.00000 2.63755530
3 2.00000 2.63755530
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.680E-20; max= 99.609E-20
reduced coordinates (array xred) for 3 atoms
0.000000000000 0.000000000000 0.000000000000
0.333333333333 0.666666666667 0.500000000000
0.666666666667 0.333333333333 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.89085146186200 1.54299999394486 1.76149999307939
3 0.89085146186200 1.54299999394486 1.76149999307939
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file teph4isotc_4o_DS1_EIG
Eigenvalues (hartree) for nkpt= 60 k points:
kpt# 1, nband= 8, wtk= 0.00103, kpt= 0.0556 0.0000 0.0000 (reduced coord)
-0.16695 0.17740 0.28582 0.29113 0.34591 0.51237 0.52221 0.58822
kpt# 2, nband= 8, wtk= 0.00103, kpt= 0.1111 0.0000 0.0000 (reduced coord)
-0.16108 0.18317 0.25895 0.27866 0.35125 0.50688 0.54640 0.59995
kpt# 3, nband= 8, wtk= 0.00103, kpt= 0.4444 0.0000 0.0000 (reduced coord)
-0.04779 0.02238 0.20490 0.28254 0.40765 0.42562 0.47222 0.54970
kpt# 4, nband= 8, wtk= 0.00103, kpt= 0.0556 0.0556 0.0000 (reduced coord)
-0.16304 0.18125 0.26863 0.28099 0.34955 0.51283 0.53373 0.59741
kpt# 5, nband= 8, wtk= 0.00206, kpt= 0.3889 0.0556 0.0000 (reduced coord)
-0.06030 0.04130 0.19811 0.27490 0.42008 0.42990 0.47224 0.56119
kpt# 6, nband= 8, wtk= 0.00206, kpt= 0.3889 0.1111 0.0000 (reduced coord)
-0.04239 0.02731 0.17266 0.28865 0.40482 0.45285 0.48451 0.55551
kpt# 7, nband= 8, wtk= 0.00206, kpt= 0.3333 0.1667 0.0000 (reduced coord)
-0.04937 0.05023 0.14545 0.28646 0.41295 0.45616 0.51103 0.56989
kpt# 8, nband= 8, wtk= 0.00206, kpt= 0.2778 0.2222 0.0000 (reduced coord)
-0.05295 0.07225 0.12051 0.28512 0.41856 0.45521 0.53597 0.58121
kpt# 9, nband= 8, wtk= 0.00206, kpt= 0.0556 0.0000 0.0556 (reduced coord)
-0.16597 0.16894 0.28623 0.29150 0.35660 0.51280 0.52258 0.58713
kpt# 10, nband= 8, wtk= 0.00206, kpt= 0.1111 0.0000 0.0556 (reduced coord)
-0.16011 0.17475 0.25943 0.27902 0.36183 0.50746 0.54678 0.59361
kpt# 11, nband= 8, wtk= 0.00206, kpt= 0.4444 0.0000 0.0556 (reduced coord)
-0.04695 0.02314 0.20521 0.27552 0.39451 0.43418 0.47995 0.55809
kpt# 12, nband= 8, wtk= 0.00103, kpt= 0.5000 0.0000 0.0556 (reduced coord)
-0.02517 -0.00173 0.20336 0.28494 0.38268 0.43452 0.48705 0.54697
kpt# 13, nband= 8, wtk= 0.00206, kpt= 0.0556 0.0556 0.0556 (reduced coord)
-0.16206 0.17282 0.26907 0.28140 0.36015 0.51335 0.53410 0.59361
kpt# 14, nband= 8, wtk= 0.00412, kpt= 0.4444 0.0556 0.0556 (reduced coord)
-0.03200 0.00850 0.19473 0.28394 0.38609 0.44365 0.48615 0.55128
kpt# 15, nband= 8, wtk= 0.00412, kpt= 0.3889 0.1111 0.0556 (reduced coord)
-0.04156 0.02806 0.17309 0.28160 0.39438 0.46147 0.49078 0.56163
kpt# 16, nband= 8, wtk= 0.00412, kpt= 0.3333 0.1667 0.0556 (reduced coord)
-0.04853 0.05096 0.14596 0.27918 0.40386 0.46582 0.51665 0.57249
kpt# 17, nband= 8, wtk= 0.00412, kpt= 0.2778 0.2222 0.0556 (reduced coord)
-0.05210 0.07294 0.12107 0.27771 0.41037 0.46468 0.54392 0.57749
kpt# 18, nband= 8, wtk= 0.00206, kpt= 0.0556 0.0000 0.1111 (reduced coord)
-0.16305 0.14827 0.28740 0.29259 0.38394 0.51406 0.52365 0.58410
kpt# 19, nband= 8, wtk= 0.00206, kpt= 0.1111 0.0000 0.1111 (reduced coord)
-0.15721 0.15417 0.26079 0.28007 0.38887 0.50918 0.54790 0.58215
kpt# 20, nband= 8, wtk= 0.00206, kpt= 0.0556 0.0556 0.1111 (reduced coord)
-0.15916 0.15221 0.27033 0.28252 0.38728 0.51491 0.53515 0.58516
kpt# 21, nband= 8, wtk= 0.00206, kpt= 0.4444 0.1111 0.1111 (reduced coord)
-0.01766 0.00589 0.17243 0.27434 0.35916 0.47912 0.51422 0.56717
kpt# 22, nband= 8, wtk= 0.00412, kpt= 0.3889 0.1667 0.1111 (reduced coord)
-0.01913 0.02077 0.14327 0.27912 0.36079 0.50692 0.52060 0.56472
kpt# 23, nband= 8, wtk= 0.00412, kpt= 0.3333 0.2222 0.1111 (reduced coord)
-0.02319 0.04328 0.11402 0.28122 0.36484 0.50995 0.54549 0.55940
kpt# 24, nband= 8, wtk= 0.00206, kpt= 0.2778 0.2778 0.1111 (reduced coord)
-0.02474 0.05857 0.09649 0.28173 0.36695 0.50915 0.55263 0.56088
kpt# 25, nband= 8, wtk= 0.00206, kpt= 0.0556 0.0000 0.1667 (reduced coord)
-0.15830 0.12250 0.28922 0.29428 0.42075 0.51608 0.52534 0.57969
kpt# 26, nband= 8, wtk= 0.00206, kpt= 0.1111 0.0000 0.1667 (reduced coord)
-0.15249 0.12852 0.26289 0.28171 0.42512 0.51207 0.54966 0.56965
kpt# 27, nband= 8, wtk= 0.00206, kpt= 0.0556 0.0556 0.1667 (reduced coord)
-0.15443 0.12652 0.27231 0.28422 0.42374 0.51747 0.53677 0.57513
kpt# 28, nband= 8, wtk= 0.00412, kpt= 0.3333 0.2778 0.1667 (reduced coord)
0.00502 0.03885 0.08749 0.28019 0.32229 0.51420 0.56030 0.57902
kpt# 29, nband= 8, wtk= 0.00206, kpt= 0.1111 0.0000 0.2222 (reduced coord)
-0.14616 0.10198 0.26552 0.28376 0.46565 0.51655 0.55189 0.55724
kpt# 30, nband= 8, wtk= 0.00206, kpt= 0.0556 0.0556 0.2222 (reduced coord)
-0.14808 0.09993 0.27482 0.28634 0.46483 0.52124 0.53870 0.56493
kpt# 31, nband= 8, wtk= 0.00069, kpt= 0.3333 0.3333 0.2222 (reduced coord)
0.03157 0.03157 0.07728 0.27857 0.27857 0.48050 0.60784 0.60784
kpt# 32, nband= 8, wtk= 0.00206, kpt= 0.1111 0.0000 0.2778 (reduced coord)
-0.13856 0.07672 0.26844 0.28601 0.50261 0.52759 0.54578 0.55436
kpt# 33, nband= 8, wtk= 0.00103, kpt= 0.5000 0.0000 0.2778 (reduced coord)
-0.00775 0.01506 0.20127 0.20927 0.28340 0.46933 0.62257 0.62744
kpt# 34, nband= 8, wtk= 0.00206, kpt= 0.0556 0.0556 0.2778 (reduced coord)
-0.14045 0.07463 0.27760 0.28865 0.50476 0.52924 0.54034 0.55578
kpt# 35, nband= 8, wtk= 0.00412, kpt= 0.4444 0.0556 0.2778 (reduced coord)
-0.01438 0.02497 0.19915 0.20171 0.28818 0.47907 0.59407 0.62205
kpt# 36, nband= 8, wtk= 0.00206, kpt= 0.4444 0.1111 0.2778 (reduced coord)
-0.00274 0.02012 0.17975 0.20746 0.28477 0.50096 0.55809 0.62574
kpt# 37, nband= 8, wtk= 0.00412, kpt= 0.3889 0.1667 0.2778 (reduced coord)
-0.00418 0.03461 0.15215 0.21156 0.28872 0.50297 0.55822 0.62780
kpt# 38, nband= 8, wtk= 0.00206, kpt= 0.3889 0.2222 0.2778 (reduced coord)
0.01227 0.03407 0.12159 0.22599 0.28102 0.47873 0.59514 0.63412
kpt# 39, nband= 8, wtk= 0.00206, kpt= 0.1111 0.0000 0.3333 (reduced coord)
-0.13029 0.05422 0.27130 0.28818 0.51637 0.53555 0.55680 0.56276
kpt# 40, nband= 8, wtk= 0.00206, kpt= 0.4444 0.0000 0.3333 (reduced coord)
-0.02224 0.04487 0.16926 0.21298 0.27944 0.47934 0.62076 0.63106
kpt# 41, nband= 8, wtk= 0.00206, kpt= 0.0556 0.0556 0.3333 (reduced coord)
-0.13215 0.05208 0.28031 0.29087 0.52175 0.53984 0.54995 0.56079
kpt# 42, nband= 8, wtk= 0.00412, kpt= 0.3889 0.1111 0.3333 (reduced coord)
-0.01709 0.04953 0.17494 0.18487 0.28064 0.50706 0.54639 0.65977
kpt# 43, nband= 8, wtk= 0.00412, kpt= 0.3333 0.2222 0.3333 (reduced coord)
-0.00179 0.06206 0.12800 0.19294 0.27701 0.46464 0.60421 0.66747
kpt# 44, nband= 8, wtk= 0.00206, kpt= 0.2778 0.2778 0.3333 (reduced coord)
-0.00329 0.07717 0.11095 0.19291 0.28092 0.45526 0.63749 0.66095
kpt# 45, nband= 8, wtk= 0.00206, kpt= 0.1111 0.0000 0.3889 (reduced coord)
-0.12238 0.03593 0.27373 0.29000 0.52044 0.52847 0.55886 0.60370
kpt# 46, nband= 8, wtk= 0.00206, kpt= 0.0556 0.0556 0.3889 (reduced coord)
-0.12420 0.03374 0.28261 0.29273 0.52623 0.53588 0.54914 0.60186
kpt# 47, nband= 8, wtk= 0.00412, kpt= 0.1111 0.0556 0.3889 (reduced coord)
-0.11692 0.04245 0.25505 0.27612 0.49855 0.52678 0.57330 0.60845
kpt# 48, nband= 8, wtk= 0.00412, kpt= 0.3889 0.0556 0.3889 (reduced coord)
-0.02792 0.06790 0.14296 0.20926 0.28090 0.49797 0.57050 0.66529
kpt# 49, nband= 8, wtk= 0.00412, kpt= 0.3333 0.1667 0.3889 (reduced coord)
-0.01763 0.07629 0.15433 0.16337 0.28048 0.48387 0.56770 0.69472
kpt# 50, nband= 8, wtk= 0.00206, kpt= 0.1111 0.0000 0.4444 (reduced coord)
-0.11638 0.02363 0.27537 0.29120 0.52039 0.52613 0.56025 0.63696
kpt# 51, nband= 8, wtk= 0.00206, kpt= 0.0556 0.0556 0.4444 (reduced coord)
-0.11817 0.02140 0.28416 0.29397 0.52854 0.53222 0.54983 0.63529
kpt# 52, nband= 8, wtk= 0.00412, kpt= 0.1111 0.0556 0.4444 (reduced coord)
-0.11102 0.03027 0.25687 0.27736 0.49298 0.52964 0.57476 0.63837
kpt# 53, nband= 8, wtk= 0.00412, kpt= 0.2778 0.2222 0.4444 (reduced coord)
-0.01651 0.10076 0.14010 0.14349 0.28204 0.45622 0.61354 0.67676
kpt# 54, nband= 8, wtk= 0.00103, kpt= 0.1111 0.0000 0.5000 (reduced coord)
-0.11409 0.01922 0.27595 0.29163 0.51937 0.52632 0.56074 0.65055
kpt# 55, nband= 8, wtk= 0.00103, kpt= 0.1667 0.0000 0.5000 (reduced coord)
-0.10523 0.03036 0.24225 0.27515 0.47326 0.52235 0.59685 0.65594
kpt# 56, nband= 8, wtk= 0.00103, kpt= 0.3889 0.0000 0.5000 (reduced coord)
-0.03523 0.08913 0.11392 0.22152 0.28706 0.49885 0.60726 0.61410
kpt# 57, nband= 8, wtk= 0.00103, kpt= 0.0556 0.0556 0.5000 (reduced coord)
-0.11586 0.01698 0.28470 0.29441 0.52931 0.53087 0.55017 0.64893
kpt# 58, nband= 8, wtk= 0.00206, kpt= 0.1111 0.0556 0.5000 (reduced coord)
-0.10877 0.02591 0.25751 0.27779 0.49104 0.53063 0.57528 0.64686
kpt# 59, nband= 8, wtk= 0.00206, kpt= 0.3333 0.1111 0.5000 (reduced coord)
-0.03011 0.09312 0.12009 0.19486 0.28701 0.51738 0.53499 0.71007
kpt# 60, nband= 8, wtk= 0.00206, kpt= 0.2778 0.2222 0.5000 (reduced coord)
-0.01483 0.10197 0.13799 0.14266 0.27889 0.45336 0.61466 0.67860
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.43050000E+01 1.08110000E+01
ecut 3.80000000E+01 Hartree
- fftalg 512
iscf -2
ixc -1012
jdtset 1
kpt 5.55555556E-02 0.00000000E+00 0.00000000E+00
1.11111111E-01 0.00000000E+00 0.00000000E+00
4.44444444E-01 0.00000000E+00 0.00000000E+00
5.55555556E-02 5.55555556E-02 0.00000000E+00
3.88888889E-01 5.55555556E-02 0.00000000E+00
3.88888889E-01 1.11111111E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
2.77777778E-01 2.22222222E-01 0.00000000E+00
5.55555556E-02 0.00000000E+00 5.55555556E-02
1.11111111E-01 0.00000000E+00 5.55555556E-02
4.44444444E-01 0.00000000E+00 5.55555556E-02
5.00000000E-01 0.00000000E+00 5.55555556E-02
5.55555556E-02 5.55555556E-02 5.55555556E-02
4.44444444E-01 5.55555556E-02 5.55555556E-02
3.88888889E-01 1.11111111E-01 5.55555556E-02
3.33333333E-01 1.66666667E-01 5.55555556E-02
2.77777778E-01 2.22222222E-01 5.55555556E-02
5.55555556E-02 0.00000000E+00 1.11111111E-01
1.11111111E-01 0.00000000E+00 1.11111111E-01
5.55555556E-02 5.55555556E-02 1.11111111E-01
4.44444444E-01 1.11111111E-01 1.11111111E-01
3.88888889E-01 1.66666667E-01 1.11111111E-01
3.33333333E-01 2.22222222E-01 1.11111111E-01
2.77777778E-01 2.77777778E-01 1.11111111E-01
5.55555556E-02 0.00000000E+00 1.66666667E-01
1.11111111E-01 0.00000000E+00 1.66666667E-01
5.55555556E-02 5.55555556E-02 1.66666667E-01
3.33333333E-01 2.77777778E-01 1.66666667E-01
1.11111111E-01 0.00000000E+00 2.22222222E-01
5.55555556E-02 5.55555556E-02 2.22222222E-01
3.33333333E-01 3.33333333E-01 2.22222222E-01
1.11111111E-01 0.00000000E+00 2.77777778E-01
5.00000000E-01 0.00000000E+00 2.77777778E-01
5.55555556E-02 5.55555556E-02 2.77777778E-01
4.44444444E-01 5.55555556E-02 2.77777778E-01
4.44444444E-01 1.11111111E-01 2.77777778E-01
3.88888889E-01 1.66666667E-01 2.77777778E-01
3.88888889E-01 2.22222222E-01 2.77777778E-01
1.11111111E-01 0.00000000E+00 3.33333333E-01
4.44444444E-01 0.00000000E+00 3.33333333E-01
5.55555556E-02 5.55555556E-02 3.33333333E-01
3.88888889E-01 1.11111111E-01 3.33333333E-01
3.33333333E-01 2.22222222E-01 3.33333333E-01
2.77777778E-01 2.77777778E-01 3.33333333E-01
1.11111111E-01 0.00000000E+00 3.88888889E-01
5.55555556E-02 5.55555556E-02 3.88888889E-01
1.11111111E-01 5.55555556E-02 3.88888889E-01
3.88888889E-01 5.55555556E-02 3.88888889E-01
3.33333333E-01 1.66666667E-01 3.88888889E-01
1.11111111E-01 0.00000000E+00 4.44444444E-01
outvar_i_n : Printing only first 50 k-points.
kptopt 0
P mkmem 60
natom 3
nband 8
nbdbuf 2
ndtset 1
ngfft 36 36 40
nkpt 60
nsym 24
ntypat 2
occopt 4
rprim 5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
-5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.6575051400E+00
spgroup 191
symrel 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
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 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
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tolwfr 1.00000000E-18
tsmear 2.00000000E-02 Hartree
typat 1 2 2
wtk 0.00103 0.00103 0.00103 0.00103 0.00206 0.00206
0.00206 0.00206 0.00206 0.00206 0.00206 0.00103
0.00206 0.00412 0.00412 0.00412 0.00412 0.00206
0.00206 0.00206 0.00206 0.00412 0.00412 0.00206
0.00206 0.00206 0.00206 0.00412 0.00206 0.00206
0.00069 0.00206 0.00103 0.00206 0.00412 0.00206
0.00412 0.00206 0.00206 0.00206 0.00206 0.00412
0.00412 0.00206 0.00206 0.00206 0.00412 0.00412
0.00412 0.00206
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
znucl 12.00000 5.00000
================================================================================
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [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= 16.9 wall= 16.9
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 16.9 wall= 16.9
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