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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 19h02 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutoplugs_tw90_3/tw90_3.abi
- output file -> tw90_3.abo
- root for input files -> tw90_3i
- root for output files -> tw90_3o
DATASET 1 : space group P-4 3 m (#215); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 1875 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 12.026 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.145 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 2 : space group P-4 3 m (#215); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 8
mpw = 1888 nfft = 32768 nkpt = 8
================================================================================
P This job should need less than 8.966 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.924 Mbytes ; DEN or POT disk file : 0.252 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 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr
amu 2.80855000E+01 1.00794000E+00
diemac 2.00000000E+00
ecut 8.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getwfk1 0
getwfk2 1
iscf1 7
iscf2 -2
istwfk2 1 1 1 1 1 1 1 1
ixc -1012
jdtset 1 2
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt1 1
kptopt2 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 2.40000000E+01
P mkmem1 1
P mkmem2 8
natom 5
nband1 5
nband2 4
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 32 32 32
nkpt1 1
nkpt2 8
nstep1 200
nstep2 0
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optforces 1
prtwant1 0
prtwant2 2
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 215
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-20
typat 1 2 2 2 2
wtk1 1.00000
wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
w90iniprj1 1
w90iniprj2 2
w90prtunk1 0
w90prtunk2 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0565509813E+00 1.0565509813E+00 1.0565509813E+00
1.0565509813E+00 -1.0565509813E+00 -1.0565509813E+00
-1.0565509813E+00 1.0565509813E+00 -1.0565509813E+00
-1.0565509813E+00 -1.0565509813E+00 1.0565509813E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9965920000E+00 1.9965920000E+00 1.9965920000E+00
1.9965920000E+00 -1.9965920000E+00 -1.9965920000E+00
-1.9965920000E+00 1.9965920000E+00 -1.9965920000E+00
-1.9965920000E+00 -1.9965920000E+00 1.9965920000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6638266667E-01 1.6638266667E-01 1.6638266667E-01
1.6638266667E-01 -1.6638266667E-01 -1.6638266667E-01
-1.6638266667E-01 1.6638266667E-01 -1.6638266667E-01
-1.6638266667E-01 -1.6638266667E-01 1.6638266667E-01
znucl 14.00000 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 5, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1875, }
cutoff_energies: {ecut: 8.0, 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, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 1.7280000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
ecut(hartree)= 8.000 => boxcut(ratio)= 2.09440
--- 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/Si.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/Si.psp8
- Si ONCVPSP-3.3.0 r_core= 1.60303 1.72197 1.91712
- 14.00000 4.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 6.67004110
--- l ekb(1:nproj) -->
0 5.565958 0.856966
1 2.726111 0.629828
2 -2.124804 -0.444604
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/H.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/H.psp8
- H ONCVPSP-3.3.0 r_core= 1.00957 0.90680
- 1.00000 1.00000 171101 znucl, zion, pspdat
8 -1012 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 1
extension_switch 1
pspatm : epsatm= 0.35491505
--- l ekb(1:nproj) -->
0 -1.665338 -0.519510
1 -0.275071
pspatm: atomic psp has been read and splines computed
6.47176102E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1875.000 1875.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.3887512964737 -6.389E+00 2.899E-03 8.755E+00 3.635E-02 3.635E-02
ETOT 2 -6.3939006892067 -5.149E-03 4.819E-05 3.773E-01 4.774E-03 3.158E-02
ETOT 3 -6.3939599224466 -5.923E-05 1.040E-05 8.530E-02 2.021E-03 2.956E-02
ETOT 4 -6.3940736787680 -1.138E-04 3.293E-06 2.476E-02 1.358E-03 3.092E-02
ETOT 5 -6.3940849148776 -1.124E-05 1.533E-07 1.540E-04 3.588E-04 3.056E-02
ETOT 6 -6.3940850667808 -1.519E-07 7.960E-09 3.405E-06 3.121E-05 3.053E-02
ETOT 7 -6.3940850682156 -1.435E-09 1.114E-10 9.392E-09 3.564E-06 3.053E-02
ETOT 8 -6.3940850682183 -2.705E-12 1.095E-11 1.469E-10 3.054E-09 3.053E-02
ETOT 9 -6.3940850682179 3.553E-13 3.086E-13 1.664E-12 3.397E-10 3.053E-02
At SCF step 9 vres2 = 1.66E-12 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.79737123E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.79737123E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.79737123E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: 3.553E-13, res2: 1.664E-12, residm: 3.086E-13, diffor: 3.397E-10, }
etotal : -6.39408507E+00
entropy : 0.00000000E+00
fermie : -2.46147939E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.79737123E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.79737123E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.79737123E-04, ]
pressure_GPa: -5.2880E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 1.6638E-01, 1.6638E-01, 1.6638E-01, H]
- [ 1.6638E-01, -1.6638E-01, -1.6638E-01, H]
- [ -1.6638E-01, 1.6638E-01, -1.6638E-01, H]
- [ -1.6638E-01, -1.6638E-01, 1.6638E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.38777878E-18, -1.38777878E-18, -0.00000000E+00, ]
- [ -3.05302099E-02, -3.05302099E-02, -3.05302099E-02, ]
- [ -3.05302099E-02, 3.05302099E-02, 3.05302099E-02, ]
- [ 3.05302099E-02, -3.05302099E-02, 3.05302099E-02, ]
- [ 3.05302099E-02, 3.05302099E-02, -3.05302099E-02, ]
force_length_stats: {min: 1.96261557E-18, max: 5.28798746E-02, mean: 4.23038997E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.51116718
2 2.00000 1.07067835
3 2.00000 1.07067835
4 2.00000 1.07067835
5 2.00000 1.07067835
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 61.729E-15; max= 30.860E-14
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.000000000000
0.166382666667 0.166382666667 0.166382666667
0.166382666667 -0.166382666667 -0.166382666667
-0.166382666667 0.166382666667 -0.166382666667
-0.166382666667 -0.166382666667 0.166382666667
rms dE/dt= 3.2768E-01; max dE/dt= 3.6636E-01; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.366362518328 0.366362518328 0.366362518328
3 0.366362518328 -0.366362518328 -0.366362518328
4 -0.366362518328 0.366362518328 -0.366362518328
5 -0.366362518328 -0.366362518328 0.366362518328
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05655098125313 1.05655098125313 1.05655098125313
3 1.05655098125313 -1.05655098125313 -1.05655098125313
4 -1.05655098125313 1.05655098125313 -1.05655098125313
5 -1.05655098125313 -1.05655098125313 1.05655098125313
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.03053020986064 -0.03053020986064 -0.03053020986064
3 -0.03053020986064 0.03053020986064 0.03053020986064
4 0.03053020986064 -0.03053020986064 0.03053020986064
5 0.03053020986064 0.03053020986064 -0.03053020986064
frms,max,avg= 2.7307050E-02 3.0530210E-02 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 -1.56992638072576 -1.56992638072576 -1.56992638072576
3 -1.56992638072576 1.56992638072576 1.56992638072576
4 1.56992638072576 -1.56992638072576 1.56992638072576
5 1.56992638072576 1.56992638072576 -1.56992638072576
frms,max,avg= 1.4041848E+00 1.5699264E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
= 6.350126503080 6.350126503080 6.350126503080 angstroms
prteigrs : about to open file tw90_3o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.24615 Average Vxc (hartree)= -0.12370
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.41702 -0.24635 -0.24615 -0.24615 -0.04320
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.95892847830075E+00
hartree : 3.05184313828320E+00
xc : -2.57061971501753E+00
Ewald energy : -1.45331328559999E+00
psp_core : 3.74523207340227E-02
local_psp : -8.79228946966729E+00
non_local_psp : 3.73913464748899E-01
total_energy : -6.39408506821794E+00
total_energy_eV : -1.73991903224773E+02
band_energy : -2.31133974328918E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.79737123E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.79737123E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.79737123E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.2880E+00 GPa]
- sigma(1 1)= 5.28804783E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.28804783E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.28804783E+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: 5, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1888, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 1.7280000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
ecut(hartree)= 8.000 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tw90_3o_DS1_WFK
================================================================================
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -6.19336003E+00
entropy : 0.00000000E+00
fermie : -2.46147939E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 1.6638E-01, 1.6638E-01, 1.6638E-01, H]
- [ 1.6638E-01, -1.6638E-01, -1.6638E-01, H]
- [ -1.6638E-01, 1.6638E-01, -1.6638E-01, H]
- [ -1.6638E-01, -1.6638E-01, 1.6638E-01, H]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
---------------------------------------------------------------
Calculation of overlap and call to wannier90 library
to obtain maximally localized wannier functions
- tw90_3o_DS2_w90.win is a mandatory secondary input
- tw90_3o_DS2_w90.wout is the output for the library
- tw90_3o_DS2_w90random.amn contains random projections
- tw90_3o_DS2_w90.amn contains projections
- tw90_3o_DS2_w90.mmn contains the overlap
- tw90_3o_DS2_w90.eig contains the eigenvalues
---------------------------------------------------------------
mlwfovlp : mlwfovlp_setup done -
- see tw90_3o_DS2_w90.wout for details.
Writing top of the overlap matrix: M_mn(ikb,ik)
m=n=1:3, ikb=1, ik=1
; ( 0.999971 -0.000000 , 0.000016 -0.000002 , 0.000001 -0.000000 , )
; ( -0.000004 0.000001 , 0.999968 0.000000 , -0.000000 -0.000000 , )
; ( -0.000002 -0.000000 , 0.000000 0.000002 , 0.999967 0.000000 , )
Writing bottom of the overlap matrix: M_mn(ikb,ik)
m=n=num_bands-2:num_bands, ikb=nntot, ik=nkpt
; ( 0.552016 -0.344160 , 0.073428 -0.235258 , 0.019675 -0.063056 , )
; ( 0.089215 -0.236574 , 0.503584 -0.126286 , -0.029368 -0.172572 , )
; ( 0.023917 -0.063404 , -0.029341 -0.172579 , 0.605241 0.471350 , )
Writing top of the initial projections matrix: A_mn(ik)
m=1:3, n=1:3, ik=1
; ( 0.839624 0.301457 , 0.843200 -0.100767 , 0.843200 -0.100767 , )
; ( 0.169768 -0.910774 , 0.095989 0.311050 , 0.095989 0.311050 , )
; ( -0.000000 -0.000000 , -0.007066 -0.233367 , -0.019388 -0.637761 , )
Writing bottom of the initial projections matrix: A_mn(ik)
m=num_bands-2:num_bands, n=nwan-2:nwan, ik=nkpt
; ( -0.117132 0.310352 , -0.117132 0.310352 , -0.117132 0.310352 , )
; ( 0.009890 -0.233961 , 0.026949 -0.639390 , -0.036839 0.873351 , )
; ( 0.036840 -0.873381 , -0.026946 0.639308 , -0.009894 0.234073 , )
mlwfovlp : mlwfovlp_run completed -
- see tw90_3o_DS2_w90.wout for details.
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.51061656
2 2.00000 1.06885187
3 2.00000 1.07143968
4 2.00000 1.07143968
5 2.00000 1.07143968
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.294E-03; max= 20.026E-03
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.000000000000
0.166382666667 0.166382666667 0.166382666667
0.166382666667 -0.166382666667 -0.166382666667
-0.166382666667 0.166382666667 -0.166382666667
-0.166382666667 -0.166382666667 0.166382666667
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05655098125313 1.05655098125313 1.05655098125313
3 1.05655098125313 -1.05655098125313 -1.05655098125313
4 -1.05655098125313 1.05655098125313 -1.05655098125313
5 -1.05655098125313 -1.05655098125313 1.05655098125313
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
= 6.350126503080 6.350126503080 6.350126503080 angstroms
prteigrs : about to open file tw90_3o_DS2_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.41702 -0.24635 -0.24615 -0.24615
prteigrs : prtvol=0 or 1, do not print more k-points.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr
amu 2.80855000E+01 1.00794000E+00
diemac 2.00000000E+00
ecut 8.00000000E+00 Hartree
etotal1 -6.3940850682E+00
fcart1 1.3877787808E-18 -1.3877787808E-18 -0.0000000000E+00
-3.0530209861E-02 -3.0530209861E-02 -3.0530209861E-02
-3.0530209861E-02 3.0530209861E-02 3.0530209861E-02
3.0530209861E-02 -3.0530209861E-02 3.0530209861E-02
3.0530209861E-02 3.0530209861E-02 -3.0530209861E-02
- fftalg 512
getden1 0
getden2 1
getwfk1 0
getwfk2 1
iscf1 7
iscf2 -2
istwfk2 1 1 1 1 1 1 1 1
ixc -1012
jdtset 1 2
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt1 1
kptopt2 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 2.40000000E+01
P mkmem1 1
P mkmem2 8
natom 5
nband1 5
nband2 4
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 32 32 32
nkpt1 1
nkpt2 8
nstep1 200
nstep2 0
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optforces 1
prtwant1 0
prtwant2 2
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 215
strten1 1.7973712273E-04 1.7973712273E-04 1.7973712273E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-20
typat 1 2 2 2 2
wtk1 1.00000
wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
w90iniprj1 1
w90iniprj2 2
w90prtunk1 0
w90prtunk2 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0565509813E+00 1.0565509813E+00 1.0565509813E+00
1.0565509813E+00 -1.0565509813E+00 -1.0565509813E+00
-1.0565509813E+00 1.0565509813E+00 -1.0565509813E+00
-1.0565509813E+00 -1.0565509813E+00 1.0565509813E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9965920000E+00 1.9965920000E+00 1.9965920000E+00
1.9965920000E+00 -1.9965920000E+00 -1.9965920000E+00
-1.9965920000E+00 1.9965920000E+00 -1.9965920000E+00
-1.9965920000E+00 -1.9965920000E+00 1.9965920000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6638266667E-01 1.6638266667E-01 1.6638266667E-01
1.6638266667E-01 -1.6638266667E-01 -1.6638266667E-01
-1.6638266667E-01 1.6638266667E-01 -1.6638266667E-01
-1.6638266667E-01 -1.6638266667E-01 1.6638266667E-01
znucl 14.00000 1.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] 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= 2.4 wall= 3.0
================================================================================
Calculation completed.
.Delivered 4 WARNINGs and 9 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.4 wall= 3.0
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