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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t23/t23.abi
- output file -> t23.abo
- root for input files -> t23i
- root for output files -> t23o
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 2
mpw = 43 nfft = 1000 nkpt = 2
================================================================================
P This job should need less than 1.144 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 2 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 4
mpw = 43 nfft = 1000 nkpt = 4
================================================================================
P This job should need less than 1.151 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.012 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 2 occopt = 1
xclevel = 1
- mband = 4 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 43
nfft = 1000 nkpt = 8
================================================================================
P This job should need less than 1.102 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 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 1.0620000000E+01 1.0620000000E+01 1.0620000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
asr 0
berryopt1 -1
berryopt2 4
berryopt3 4
chksymbreak 0
chneut 0
diemac 9.00000000E+00
ecut 2.00000000E+00 Hartree
efield1 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield2 6.00000000E-04 0.00000000E+00 0.00000000E+00
efield3 6.00000000E-04 0.00000000E+00 0.00000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 2
jdtset 1 2 3
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kptopt1 1
kptopt2 2
kptopt3 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.50189480E+01
P mkmem1 2
P mkmem2 4
P mkmem3 8
P mkqmem1 2
P mkqmem2 4
P mkqmem3 8
P mk1mem1 2
P mk1mem2 4
P mk1mem3 8
natom 2
nband1 4
nband2 4
nband3 4
ndtset 3
ngfft 10 10 10
nkpt1 2
nkpt2 4
nkpt3 8
nqpt1 0
nqpt2 0
nqpt3 1
nstep 100
nsym1 24
nsym2 4
nsym3 1
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 0
optdriver3 1
prtpot1 0
prtpot2 0
prtpot3 1
prtwf1 1
prtwf2 1
prtwf3 0
rfelfd1 0
rfelfd2 0
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 216
spgroup2 44
spgroup3 1
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm2 1 1 1 1
symafm3 1
symrel1 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel3 1 0 0 0 1 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000
toldfe1 1.00000000E-10 Hartree
toldfe2 1.00000000E-13 Hartree
toldfe3 1.00000000E-08 Hartree
typat 1 2
wtk1 0.25000 0.75000
wtk2 0.25000 0.25000 0.25000 0.25000
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4049654888E+00 1.4049654888E+00 1.4049654888E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6550000000E+00 2.6550000000E+00 2.6550000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 43, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3100000 5.3100000 G(1)= -0.0941620 0.0941620 0.0941620
R(2)= 5.3100000 0.0000000 5.3100000 G(2)= 0.0941620 -0.0941620 0.0941620
R(3)= 5.3100000 5.3100000 0.0000000 G(3)= 0.0941620 0.0941620 -0.0941620
Unit cell volume ucvol= 2.9944258E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 2.000 => boxcut(ratio)= 2.11257
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
- Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994
- 13.00000 3.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg
pspatm : epsatm= 0.22155260
--- l ekb(1:nproj) -->
0 2.540658
1 1.353815
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/PseudosTM_pwteter/33as.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
- Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
- 33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
pspatm : epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751
pspatm: atomic psp has been read and splines computed
2.19418814E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 41.500 41.491
initberry: for direction 1, nkstr = 2, nstr = 4
initberry: for direction 2, nkstr = 2, nstr = 4
initberry: for direction 3, nkstr = 2, nstr = 4
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.040815655698 -1.004E+01 3.126E-05 3.293E-01
ETOT 2 -10.042777974790 -1.962E-03 9.453E-11 8.118E-03
ETOT 3 -10.042829813473 -5.184E-05 8.990E-07 6.066E-04
ETOT 4 -10.042833634093 -3.821E-06 2.560E-08 1.353E-05
ETOT 5 -10.042833663725 -2.963E-08 5.453E-11 3.005E-07
ETOT 6 -10.042833664542 -8.171E-10 2.564E-12 2.150E-09
ETOT 7 -10.042833664547 -4.681E-12 9.401E-15 3.225E-11
ETOT 8 -10.042833664547 -9.770E-14 3.472E-16 1.300E-13
At SCF step 8, etot is converged :
for the second time, diff in etot= 9.770E-14 < toldfe= 1.000E-10
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04708 0.04708 0.04708 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.148953213E-02
Ionic phase -7.500000000E-01
Total phase -7.385104679E-01
Remapping in [-1,1] -7.385104679E-01
Polarization -1.512192173E-02 (a.u. of charge)/bohr^2
Polarization -8.651971452E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04708 -0.04708 0.04708 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.148953213E-02
Ionic phase -7.500000000E-01
Total phase -7.385104679E-01
Remapping in [-1,1] -7.385104679E-01
Polarization -1.512192173E-02 (a.u. of charge)/bohr^2
Polarization -8.651971452E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04708 0.04708 -0.04708 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.148953213E-02
Ionic phase -7.500000000E-01
Total phase -7.385104679E-01
Remapping in [-1,1] -7.385104679E-01
Polarization -1.512192173E-02 (a.u. of charge)/bohr^2
Polarization -8.651971452E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.407486572E-03 0.407486572E-03 0.407486572E-03
Ionic: -0.265994233E-01 -0.265994233E-01 -0.265994233E-01
Total: -0.261919368E-01 -0.261919368E-01 -0.261919368E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.233142470E-01 0.233142470E-01 0.233142470E-01
Ionic: -0.152187966E+01 -0.152187966E+01 -0.152187966E+01
Total: -0.149856541E+01 -0.149856541E+01 -0.149856541E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.76615556E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.76615556E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.76615556E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3100000, 5.3100000, ]
- [ 5.3100000, 0.0000000, 5.3100000, ]
- [ 5.3100000, 5.3100000, 0.0000000, ]
lattice_lengths: [ 7.50947, 7.50947, 7.50947, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9944258E+02
convergence: {deltae: -9.770E-14, res2: 1.300E-13, residm: 3.472E-16, diffor: null, }
etotal : -1.00428337E+01
entropy : 0.00000000E+00
fermie : 7.24318584E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.76615556E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.76615556E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.76615556E-04, ]
pressure_GPa: -1.4023E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.09223086
2 2.00000 2.41602674
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.542E-17; max= 34.719E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40496548880645 1.40496548880645 1.40496548880645
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.620000000000 10.620000000000 10.620000000000 bohr
= 5.619861955226 5.619861955226 5.619861955226 angstroms
prteigrs : about to open file t23o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.07243 Average Vxc (hartree)= -0.34472
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33144 -0.03247 0.07243 0.07243
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.86874039715732E+00
hartree : 7.54974796613157E-01
xc : -4.31960822818374E+00
Ewald energy : -8.47191099909182E+00
psp_core : 7.32757553034715E-01
local_psp : -2.28629727552896E+00
non_local_psp : 6.78510091452719E-01
total_energy : -1.00428336645466E+01
total_energy_eV : -2.73279401888108E+02
band_energy : -6.65810685222022E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.76615556E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.76615556E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.76615556E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4023E+01 GPa]
- sigma(1 1)= 1.40225114E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.40225114E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.40225114E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 43, }
cutoff_energies: {ecut: 2.0, 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, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3100000 5.3100000 G(1)= -0.0941620 0.0941620 0.0941620
R(2)= 5.3100000 0.0000000 5.3100000 G(2)= 0.0941620 -0.0941620 0.0941620
R(3)= 5.3100000 5.3100000 0.0000000 G(3)= 0.0941620 0.0941620 -0.0941620
Unit cell volume ucvol= 2.9944258E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 2.000 => boxcut(ratio)= 2.11257
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t23o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 41.500 41.491
initberry: for direction 1, nkstr = 2, nstr = 4
initberry: for direction 2, nkstr = 2, nstr = 4
initberry: for direction 3, nkstr = 2, nstr = 4
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.17 eV.
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-13, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.037591883644 -1.004E+01 6.227E-05 5.378E-02
ETOT 2 -10.037941313476 -3.494E-04 2.256E-06 2.164E-03
ETOT 3 -10.037958073834 -1.676E-05 2.395E-06 5.599E-05
ETOT 4 -10.037958322247 -2.484E-07 2.224E-06 1.775E-06
ETOT 5 -10.037958326766 -4.518E-09 2.221E-06 1.600E-08
ETOT 6 -10.037958326806 -4.007E-11 2.220E-06 1.633E-10
ETOT 7 -10.037958326806 -5.400E-13 2.220E-06 2.233E-12
ETOT 8 -10.037958326806 -7.105E-15 2.220E-06 7.189E-14
ETOT 9 -10.037958326806 0.000E+00 2.220E-06 1.042E-15
At SCF step 9, etot is converged :
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04708 0.04708 0.04708 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 7.025771596E-03
Ionic phase -7.500000000E-01
Total phase -7.429742284E-01
Remapping in [-1,1] -7.429742284E-01
Polarization -1.521332279E-02 (a.u. of charge)/bohr^2
Polarization -8.704266348E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04708 -0.04708 0.04708 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.807411841E-02
Ionic phase -7.500000000E-01
Total phase -7.319258816E-01
Remapping in [-1,1] -7.319258816E-01
Polarization -1.498709413E-02 (a.u. of charge)/bohr^2
Polarization -8.574830158E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04708 0.04708 -0.04708 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.807411841E-02
Ionic phase -7.500000000E-01
Total phase -7.319258816E-01
Remapping in [-1,1] -7.319258816E-01
Polarization -1.498709413E-02 (a.u. of charge)/bohr^2
Polarization -8.574830158E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.641014836E-03 0.445095067E-03 0.445095067E-03
Ionic: -0.265994233E-01 -0.265994233E-01 -0.265994233E-01
Total: -0.259584085E-01 -0.261543283E-01 -0.261543283E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.366755109E-01 0.254660081E-01 0.254660081E-01
Ionic: -0.152187966E+01 -0.152187966E+01 -0.152187966E+01
Total: -0.148520415E+01 -0.149641365E+01 -0.149641365E+01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= 1.13986332E-09 Maxstr(3 2)= 0.00000000E+00
Maxstr(2 2)= -1.13986332E-09 Maxstr(3 1)= 0.00000000E+00
Maxstr(3 3)= -1.13986332E-09 Maxstr(2 1)= 0.00000000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.76959962E-04 sigma(3 2)= 2.18168993E-04
sigma(2 2)= 4.75349058E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.75349058E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3100000, 5.3100000, ]
- [ 5.3100000, 0.0000000, 5.3100000, ]
- [ 5.3100000, 5.3100000, 0.0000000, ]
lattice_lengths: [ 7.50947, 7.50947, 7.50947, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9944258E+02
convergence: {deltae: 0.000E+00, res2: 1.042E-15, residm: 2.220E-06, diffor: null, }
etotal : -1.00379583E+01
entropy : 0.00000000E+00
fermie : 7.28706042E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.76959962E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.75349058E-04, 2.18168993E-04, ]
- [ 0.00000000E+00, 2.18168993E-04, 4.75349058E-04, ]
pressure_GPa: -1.4001E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 1.84342176E-03, -3.02672355E-20, 3.02672355E-20, ]
- [ -1.84342176E-03, 3.02672355E-20, -3.02672355E-20, ]
force_length_stats: {min: 1.84342176E-03, max: 1.84342176E-03, mean: 1.84342176E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.09215633
2 2.00000 2.41635703
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.603E-07; max= 22.201E-07
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 7.9923E-03; max dE/dt= 9.7851E-03; dE/dt below (all hartree)
1 0.000000000000 -0.009792081168 -0.009792081168
2 0.000000000000 0.009785057933 0.009785057933
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40496548880645 1.40496548880645 1.40496548880645
cartesian forces (hartree/bohr) at end:
1 0.00184342176094 -0.00000000000000 0.00000000000000
2 -0.00184342176094 0.00000000000000 -0.00000000000000
frms,max,avg= 1.0643000E-03 1.8434218E-03 6.613E-07 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.09479255028119 -0.00000000000000 0.00000000000000
2 -0.09479255028119 0.00000000000000 -0.00000000000000
frms,max,avg= 5.4728504E-02 9.4792550E-02 3.401E-05 0.000E+00 0.000E+00 e/A
length scales= 10.620000000000 10.620000000000 10.620000000000 bohr
= 5.619861955226 5.619861955226 5.619861955226 angstroms
prteigrs : about to open file t23o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.07287 Average Vxc (hartree)= -0.34466
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33144 -0.03182 0.07205 0.07287
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.86908423690844E+00
hartree : 7.55795380110328E-01
xc : -4.32010109792095E+00
Ewald energy : -8.47191099909182E+00
psp_core : 7.32757553034715E-01
local_psp : -2.28692100651696E+00
non_local_psp : 6.78678064151612E-01
electric : 4.65954251842801E-03
kohn_sham : -1.00426178693246E+01
total_energy : -1.00379583268062E+01
total_energy_eV : -2.73146737201407E+02
band_energy : -6.64946493694259E-01
...
Constant unreduced E calculation - final values:
(a. u.)
E: 6.000000000E-04 0.000000000E+00 0.000000000E+00
P: -2.595840849E-02 -2.615432826E-02 -2.615432826E-02
ebar: 0.000000000E+00 3.186000000E-03 3.186000000E-03
pbar: -3.490422109E+00 -3.477348887E+00 -3.477348887E+00
e: -1.346264607E-03 1.346264607E-03 1.346264607E-03
p: -7.429742284E-01 -7.319258816E-01 -7.319258816E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: 3.085323792E+08 0.000000000E+00 0.000000000E+00
P: -1.485204150E+00 -1.496413653E+00 -1.496413653E+00
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.17 eV.
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.76959962E-04 sigma(3 2)= 2.18168993E-04
sigma(2 2)= 4.75349058E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.75349058E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4001E+01 GPa]
- sigma(1 1)= 1.40326442E+01 sigma(3 2)= 6.41875231E+00
- sigma(2 2)= 1.39852498E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.39852498E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 43, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3100000 5.3100000 G(1)= -0.0941620 0.0941620 0.0941620
R(2)= 5.3100000 0.0000000 5.3100000 G(2)= 0.0941620 -0.0941620 0.0941620
R(3)= 5.3100000 5.3100000 0.0000000 G(3)= 0.0941620 0.0941620 -0.0941620
Unit cell volume ucvol= 2.9944258E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 2.000 => boxcut(ratio)= 2.11257
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
7) idir= 1 ipert= 4
8) idir= 2 ipert= 4
9) idir= 3 ipert= 4
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.9863612724219 -1.089E+01 5.907E-03 1.056E+02
ETOT 2 5.6290079951768 -1.357E+00 4.266E-04 1.084E+00
ETOT 3 5.6177975916217 -1.102E-02 4.710E-06 3.089E-02
ETOT 4 5.6175732229421 -2.042E-04 6.320E-08 1.052E-03
ETOT 5 5.6175664115204 -1.655E-06 1.815E-09 1.188E-05
ETOT 6 5.6175663413649 -9.534E-07 4.083E-11 3.912E-07
ETOT 7 5.6175663375778 1.133E-07 2.015E-12 1.457E-08
ETOT 8 5.6175663374667 -2.059E-08 3.481E-14 7.277E-11
ETOT 9 5.6175663374662 -6.727E-10 2.969E-16 7.579E-13
ETOT 10 5.6175663374662 1.389E-10 4.254E-18 1.568E-14
At SCF step 10, etot is converged :
for the second time, diff in etot= 1.389E-10 < toldfe= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.152E-19; max= 42.544E-19
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.46709962E+01 eigvalue= 3.70578046E-01 local= -9.42093888E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.12791380E+01 Hartree= 3.30050442E+00 xc= -1.29484166E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.64555237E+00 enl1= -1.32510300E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.22583175E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -8.84201844E+00 fr.nonlo= 1.56526732E+01 Ewald= 1.18327407E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -4.86441142E+00 frxc 2 = 4.10366627E+00
Resulting in :
2DEtotal= 0.5624332861E+01 Ha. Also 2DEtotal= 0.153045880428E+03 eV
(2DErelax= -1.2258317460E+01 Ha. 2DEnonrelax= 1.7882650320E+01 Ha)
( non-var. 2DEtotal : 5.6175663323E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.9486869778923 -1.085E+01 5.979E-03 1.059E+02
ETOT 2 5.5895232360942 -1.364E+00 4.336E-04 1.097E+00
ETOT 3 5.5780245986464 -1.180E-02 5.048E-06 3.055E-02
ETOT 4 5.5778017457122 -2.458E-04 6.429E-08 1.073E-03
ETOT 5 5.5777947749286 -2.583E-06 1.812E-09 1.206E-05
ETOT 6 5.5777947049511 -1.755E-06 4.206E-11 3.976E-07
ETOT 7 5.5777947010474 4.815E-07 2.086E-12 1.521E-08
ETOT 8 5.5777947009287 -4.817E-08 3.814E-14 8.129E-11
ETOT 9 5.5777947009282 -5.050E-09 3.335E-16 1.081E-12
ETOT 10 5.5777947009282 4.022E-10 4.294E-18 2.373E-14
At SCF step 10, etot is converged :
for the second time, diff in etot= 4.022E-10 < toldfe= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.134E-19; max= 42.936E-19
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.46078495E+01 eigvalue= 3.77321863E-01 local= -9.29599921E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.15593294E+01 Hartree= 3.30766898E+00 xc= -1.29614618E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.53052794E+00 enl1= -1.28947334E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.22228399E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -8.60023137E+00 fr.nonlo= 1.53135757E+01 Ewald= 1.18327407E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -4.86979793E+00 frxc 2 = 4.12853899E+00
Resulting in :
2DEtotal= 0.5581986189E+01 Ha. Also 2DEtotal= 0.151893568882E+03 eV
(2DErelax= -1.2222839899E+01 Ha. 2DEnonrelax= 1.7804826087E+01 Ha)
( non-var. 2DEtotal : 5.5777946970E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.9486966302083 -1.085E+01 5.979E-03 1.059E+02
ETOT 2 5.5895237556318 -1.364E+00 4.335E-04 1.097E+00
ETOT 3 5.5780245757754 -1.180E-02 5.048E-06 3.055E-02
ETOT 4 5.5778017458727 -2.458E-04 6.429E-08 1.073E-03
ETOT 5 5.5777947749267 -2.575E-06 1.811E-09 1.207E-05
ETOT 6 5.5777947048935 -1.756E-06 4.214E-11 3.983E-07
ETOT 7 5.5777947009823 4.817E-07 2.089E-12 1.521E-08
ETOT 8 5.5777947008637 -4.809E-08 3.808E-14 8.121E-11
ETOT 9 5.5777947008631 -5.035E-09 3.328E-16 1.081E-12
ETOT 10 5.5777947008631 3.991E-10 4.294E-18 2.379E-14
At SCF step 10, etot is converged :
for the second time, diff in etot= 3.991E-10 < toldfe= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.099E-19; max= 42.944E-19
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.46078495E+01 eigvalue= 3.77321863E-01 local= -9.29599921E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.15593294E+01 Hartree= 3.30766898E+00 xc= -1.29614618E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.53052794E+00 enl1= -1.28947334E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.22228399E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -8.60023137E+00 fr.nonlo= 1.53135757E+01 Ewald= 1.18327407E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -4.86979793E+00 frxc 2 = 4.12853899E+00
Resulting in :
2DEtotal= 0.5581986189E+01 Ha. Also 2DEtotal= 0.151893568880E+03 eV
(2DErelax= -1.2222839899E+01 Ha. 2DEnonrelax= 1.7804826087E+01 Ha)
( non-var. 2DEtotal : 5.5777946969E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 33.650571206581 -3.865E+01 5.070E-02 1.830E+03
ETOT 2 5.8310703577736 -2.782E+01 1.189E-02 1.446E+01
ETOT 3 5.5934451422294 -2.376E-01 1.598E-04 3.031E-01
ETOT 4 5.5908046917733 -2.626E-03 7.530E-07 5.908E-03
ETOT 5 5.5907631400914 -7.707E-05 2.090E-08 2.107E-04
ETOT 6 5.5907610786128 -3.200E-06 9.119E-10 5.728E-06
ETOT 7 5.5907610414332 -1.056E-06 1.452E-11 1.443E-07
ETOT 8 5.5907610405074 -2.166E-07 4.085E-13 2.465E-09
ETOT 9 5.5907610404924 -4.690E-08 5.155E-15 2.450E-11
ETOT 10 5.5907610404924 -5.322E-10 1.373E-16 7.489E-13
ETOT 11 5.5907610404924 3.439E-11 2.294E-18 2.040E-14
At SCF step 11, etot is converged :
for the second time, diff in etot= 3.439E-11 < toldfe= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.425E-20; max= 22.939E-19
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.69055232E+01 eigvalue= -3.02990990E-01 local= -3.89745653E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.21950846E+02 Hartree= 3.29858428E+01 xc= -9.96082101E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 6.04012177E+00 enl1= -1.14524449E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.67101804E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.15905016E+01 fr.nonlo= 6.07688510E+00 Ewald= 1.18327407E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.91363515E+01 frxc 2 = 2.19286306E+01
Resulting in :
2DEtotal= 0.5582226078E+01 Ha. Also 2DEtotal= 0.151900096614E+03 eV
(2DErelax= -6.6710180420E+01 Ha. 2DEnonrelax= 7.2292406498E+01 Ha)
( non-var. 2DEtotal : 5.5907610397E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 2
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 33.475620165377 -3.860E+01 5.189E-02 1.831E+03
ETOT 2 5.6321630469673 -2.784E+01 9.699E-03 1.449E+01
ETOT 3 5.3941346962404 -2.399E-01 1.636E-04 3.046E-01
ETOT 4 5.3914400807055 -2.807E-03 7.734E-07 5.701E-03
ETOT 5 5.3914012048066 -5.475E-05 1.860E-08 1.855E-04
ETOT 6 5.3913994775650 7.377E-06 7.623E-10 5.373E-06
ETOT 7 5.3913994408978 5.501E-07 1.451E-11 1.404E-07
ETOT 8 5.3913994399138 3.037E-07 4.414E-13 2.411E-09
ETOT 9 5.3913994398989 -1.099E-09 4.161E-15 2.438E-11
ETOT 10 5.3913994398986 9.695E-10 1.361E-16 6.498E-13
At SCF step 10, etot is converged :
for the second time, diff in etot= 9.695E-10 < toldfe= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.824E-18; max= 13.614E-17
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.69753265E+01 eigvalue= -3.11771705E-01 local= -3.90101583E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.21955658E+02 Hartree= 3.30030277E+01 xc= -9.96721883E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 6.05108475E+00 enl1= -1.14700239E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.66853914E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.14371542E+01 fr.nonlo= 6.04764025E+00 Ewald= 1.18327407E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.91368552E+01 frxc 2 = 2.19235602E+01
Resulting in :
2DEtotal= 0.5418848755E+01 Ha. Also 2DEtotal= 0.147454373552E+03 eV
(2DErelax= -6.6685391413E+01 Ha. 2DEnonrelax= 7.2104240168E+01 Ha)
( non-var. 2DEtotal : 5.3913993674E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 3
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 33.475626329936 -3.860E+01 5.192E-02 1.831E+03
ETOT 2 5.6321817957659 -2.784E+01 9.699E-03 1.449E+01
ETOT 3 5.3941324558620 -2.399E-01 1.636E-04 3.045E-01
ETOT 4 5.3914401523067 -2.804E-03 7.708E-07 5.708E-03
ETOT 5 5.3914012020326 -5.482E-05 1.859E-08 1.854E-04
ETOT 6 5.3913994774316 7.370E-06 7.609E-10 5.371E-06
ETOT 7 5.3913994407596 5.527E-07 1.450E-11 1.405E-07
ETOT 8 5.3913994397735 3.036E-07 4.437E-13 2.414E-09
ETOT 9 5.3913994397586 -1.146E-09 4.176E-15 2.441E-11
ETOT 10 5.3913994397583 9.593E-10 1.366E-16 6.497E-13
At SCF step 10, etot is converged :
for the second time, diff in etot= 9.593E-10 < toldfe= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.882E-18; max= 13.664E-17
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.69753265E+01 eigvalue= -3.11771705E-01 local= -3.90101583E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.21955658E+02 Hartree= 3.30030277E+01 xc= -9.96721883E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 6.05108475E+00 enl1= -1.14700239E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.66853914E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.14371542E+01 fr.nonlo= 6.04764025E+00 Ewald= 1.18327407E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.91368552E+01 frxc 2 = 2.19235602E+01
Resulting in :
2DEtotal= 0.5418848755E+01 Ha. Also 2DEtotal= 0.147454373548E+03 eV
(2DErelax= -6.6685391414E+01 Ha. 2DEnonrelax= 7.2104240168E+01 Ha)
( non-var. 2DEtotal : 5.3913993674E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 1
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -223.69772434339 -1.267E+02 1.016E-01 7.851E+02
ETOT 2 -208.55880898351 -1.218E+01 4.231E-03 6.554E+00
ETOT 3 -208.69434061435 -9.331E-02 6.948E-05 1.617E-01
ETOT 4 -208.41663464708 -7.711E-04 3.475E-07 3.622E-03
ETOT 5 -208.39912645393 2.284E-04 7.667E-09 3.097E-05
ETOT 6 -208.39847263426 3.962E-05 6.688E-11 5.840E-07
ETOT 7 -208.39861879945 -7.173E-06 1.082E-12 2.246E-08
ETOT 8 -208.39864111066 -2.683E-07 7.918E-14 5.217E-10
ETOT 9 -208.39864111141 -4.411E-07 1.529E-15 1.489E-11
ETOT 10 -208.39864117491 2.280E-08 4.182E-17 6.152E-13
ETOT 11 -208.39864121113 -1.015E-08 1.229E-18 1.758E-14
ETOT 12 -208.39864120636 -3.214E-10 4.879E-20 2.324E-16
ETOT 13 -208.39864120753 -1.207E-10 5.607E-22 2.795E-18
At SCF step 13, etot is converged :
for the second time, diff in etot= 1.207E-10 < toldfe= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.028E-23; max= 56.066E-23
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.89102306E+02 eigvalue= -9.58286485E+00 local= -2.36061290E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -2.77874881E+02 Hartree= 3.02899810E+01 xc= -1.59449158E+01
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 8.11342239E+01 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.38937440E+02
10 Berry phase energy : -6.9464960493E+01
2DEtotal= -0.1389374404E+03 Ha. Also 2DEtotal= -0.378068002440E+04 eV
( non-var. 2DEtotal : -1.3893744044E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 2
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -222.04507683502 -1.257E+02 1.033E-01 7.836E+02
ETOT 2 -207.01515642308 -1.220E+01 5.380E-03 6.682E+00
ETOT 3 -207.19697130337 -1.013E-01 6.992E-05 1.605E-01
ETOT 4 -206.91345564485 3.814E-04 3.535E-07 3.662E-03
ETOT 5 -206.89702204230 3.131E-04 9.342E-09 5.685E-05
ETOT 6 -206.89619068386 1.722E-05 2.605E-10 2.223E-06
ETOT 7 -206.89619956436 1.393E-06 7.210E-12 4.600E-08
ETOT 8 -206.89625972765 -6.141E-07 8.984E-14 7.026E-10
ETOT 9 -206.89625747082 -8.340E-08 2.192E-15 2.028E-11
ETOT 10 -206.89625738621 -1.376E-08 4.815E-17 9.489E-13
ETOT 11 -206.89625739254 5.226E-10 2.481E-18 2.382E-14
ETOT 12 -206.89625738615 1.977E-10 6.055E-20 2.029E-16
At SCF step 12, etot is converged :
for the second time, diff in etot= 1.977E-10 < toldfe= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.578E-21; max= 60.550E-21
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.86863425E+02 eigvalue= -9.51339784E+00 local= -2.34108991E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -2.75932363E+02 Hartree= 3.01096091E+01 xc= -1.58429101E+01
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 8.04584457E+01 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.37966182E+02
10 Berry phase energy : -6.8956583310E+01
2DEtotal= -0.1379661815E+03 Ha. Also 2DEtotal= -0.375425072536E+04 eV
( non-var. 2DEtotal : -1.3796618153E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 3
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -222.04507683596 -1.257E+02 1.033E-01 7.836E+02
ETOT 2 -206.94423536897 -1.212E+01 5.339E-03 6.660E+00
ETOT 3 -207.12654188973 -1.069E-01 6.931E-05 1.606E-01
ETOT 4 -206.84428905890 -5.661E-04 3.560E-07 3.700E-03
ETOT 5 -206.82796003551 1.805E-04 9.797E-09 6.603E-05
ETOT 6 -206.82701009982 8.729E-05 3.012E-10 2.343E-06
ETOT 7 -206.82702260996 -1.741E-05 6.239E-12 4.455E-08
ETOT 8 -206.82707879798 1.792E-06 7.775E-14 6.497E-10
ETOT 9 -206.82707648907 -1.959E-07 1.965E-15 1.850E-11
ETOT 10 -206.82707650968 6.696E-09 4.398E-17 8.918E-13
ETOT 11 -206.82707652242 -4.069E-09 2.360E-18 2.218E-14
At SCF step 11, etot is converged :
for the second time, diff in etot= 4.069E-09 < toldfe= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 70.108E-20; max= 23.600E-19
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.86828524E+02 eigvalue= -9.54178431E+00 local= -2.34139011E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -2.75786288E+02 Hartree= 3.01136014E+01 xc= -1.58436782E+01
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 8.04754920E+01 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.37893144E+02
10 Berry phase energy : -6.8940252309E+01
2DEtotal= -0.1378931438E+03 Ha. Also 2DEtotal= -0.375226326781E+04 eV
( non-var. 2DEtotal : -1.3789314381E+02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 5.6175663323 0.0000000000
1 1 2 1 2.2911968794 0.0000000000
1 1 3 1 2.2911968794 0.0000000000
1 1 1 2 -5.6014840452 0.0000000000
1 1 2 2 -2.3092516852 -0.0000000000
1 1 3 2 -2.3092516852 0.0000000000
1 1 1 4 -5.2903219152 0.0000000000
1 1 2 4 -0.3373811807 0.0000000000
1 1 3 4 -0.3464858688 0.0000000000
2 1 1 1 2.2911968803 0.0000000000
2 1 2 1 5.5777946970 0.0000000000
2 1 3 1 2.2829889739 0.0000000000
2 1 1 2 -2.3068595288 -0.0000000000
2 1 2 2 -5.6040620743 -0.0000000000
2 1 3 2 -2.3068604397 0.0000000000
2 1 1 4 -0.3161476880 0.0000000000
2 1 2 4 -5.2181580014 0.0000000000
2 1 3 4 -0.3412700867 0.0000000000
3 1 1 1 2.2911968803 0.0000000000
3 1 2 1 2.2829889739 0.0000000000
3 1 3 1 5.5777946969 0.0000000000
3 1 1 2 -2.3068595289 0.0000000000
3 1 2 2 -2.3068604397 0.0000000000
3 1 3 2 -5.6040620743 0.0000000000
3 1 1 4 -0.3135712133 0.0000000000
3 1 2 4 -0.3314235367 0.0000000000
3 1 3 4 -5.2499249916 0.0000000000
1 2 1 1 -5.6014840272 -0.0000000000
1 2 2 1 -2.3068595057 0.0000000000
1 2 3 1 -2.3068595056 -0.0000000000
1 2 1 2 5.5907610397 0.0000000000
1 2 2 2 2.1312753139 0.0000000000
1 2 3 2 2.1312753142 0.0000000000
1 2 1 4 -44.8993022903 0.0000000000
1 2 2 4 0.2844912145 0.0000000000
1 2 3 4 0.2493669217 0.0000000000
2 2 1 1 -2.3092517241 0.0000000000
2 2 2 1 -5.6040621362 0.0000000000
2 2 3 1 -2.3068604651 -0.0000000000
2 2 1 2 2.1312753495 0.0000000000
2 2 2 2 5.3913993674 0.0000000000
2 2 3 2 2.1132389082 0.0000000000
2 2 1 4 0.3543582244 0.0000000000
2 2 2 4 -45.1911650300 0.0000000000
2 2 3 4 0.2568119891 0.0000000000
3 2 1 1 -2.3092517242 -0.0000000000
3 2 2 1 -2.3068604653 -0.0000000000
3 2 3 1 -5.6040621362 -0.0000000000
3 2 1 2 2.1312753503 0.0000000000
3 2 2 2 2.1132389081 0.0000000000
3 2 3 2 5.3913993674 0.0000000000
3 2 1 4 0.3637421103 0.0000000000
3 2 2 4 0.3012911589 0.0000000000
3 2 3 4 -45.2040085444 0.0000000000
1 4 1 1 -5.2956873708 0.0000000000
1 4 2 1 -0.3260776284 0.0000000000
1 4 3 1 -0.3260776284 0.0000000000
1 4 1 2 -44.8933226327 0.0000000000
1 4 2 2 0.3637428435 0.0000000000
1 4 3 2 0.3637428437 0.0000000000
1 4 1 4 -129.3452147737 -0.0000000000
1 4 2 4 33.3683089640 -0.0000000000
1 4 3 4 33.3253552770 -0.0000000000
2 4 1 1 -0.3391840118 0.0000000000
2 4 2 1 -5.2098018769 0.0000000000
2 4 3 1 -0.3387019296 0.0000000000
2 4 1 2 0.2624424361 0.0000000000
2 4 2 2 -45.2163794682 0.0000000000
2 4 3 2 0.2705059940 0.0000000000
2 4 1 4 33.3179714643 -0.0000000000
2 4 2 4 -130.3793075958 -0.0000000000
2 4 3 4 33.1488750633 -0.0000000000
3 4 1 1 -0.3391840119 0.0000000000
3 4 2 1 -0.3387019297 0.0000000000
3 4 3 1 -5.2098018770 0.0000000000
3 4 1 2 0.2624424367 0.0000000000
3 4 2 2 0.2705059940 0.0000000000
3 4 3 2 -45.2163794684 0.0000000000
3 4 1 4 33.3871744861 -0.0000000000
3 4 2 4 33.2610851644 -0.0000000000
3 4 3 4 -130.4599326920 -0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.1079435290 0.0000000000
1 1 2 1 -0.0091783312 0.0000000000
1 1 3 1 -0.0091783311 0.0000000000
1 1 1 2 -0.1080921355 -0.0000000000
1 1 2 2 0.0087579930 0.0000000000
1 1 3 2 0.0087579930 -0.0000000000
2 1 1 1 -0.0091783312 0.0000000000
2 1 2 1 0.1082346298 0.0000000000
2 1 3 1 -0.0086186132 0.0000000000
2 1 1 2 0.0087155730 0.0000000000
2 1 2 2 -0.1081345232 0.0000000000
2 1 3 2 0.0088036929 0.0000000000
3 1 1 1 -0.0091783312 0.0000000000
3 1 2 1 -0.0086186132 0.0000000000
3 1 3 1 0.1082346298 0.0000000000
3 1 1 2 0.0087155730 -0.0000000000
3 1 2 2 0.0088036929 0.0000000000
3 1 3 2 -0.1081345232 -0.0000000000
1 2 1 1 -0.1080921366 0.0000000000
1 2 2 1 0.0087155722 -0.0000000000
1 2 3 1 0.0087155722 0.0000000000
1 2 1 2 0.1070621138 0.0000000000
1 2 2 2 -0.0117765430 0.0000000000
1 2 3 2 -0.0117765430 0.0000000000
2 2 1 1 0.0087579933 -0.0000000000
2 2 2 1 -0.1081345237 -0.0000000000
2 2 3 1 0.0088036937 -0.0000000000
2 2 1 2 -0.0117765437 0.0000000000
2 2 2 2 0.1077017917 0.0000000000
2 2 3 2 -0.0085611120 0.0000000000
3 2 1 1 0.0087579933 0.0000000000
3 2 2 1 0.0088036937 -0.0000000000
3 2 3 1 -0.1081345237 0.0000000000
3 2 1 2 -0.0117765437 0.0000000000
3 2 2 2 -0.0085611120 0.0000000000
3 2 3 2 0.1077017917 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 4 6.8275670439 -0.0000000000
1 4 2 4 0.9173412677 -0.0000000000
1 4 3 4 0.9115614796 -0.0000000000
2 4 1 4 0.9143221676 -0.0000000000
2 4 2 4 6.7875036877 -0.0000000000
2 4 3 4 0.8790581941 -0.0000000000
3 4 1 4 0.9152688549 -0.0000000000
3 4 2 4 0.8857830692 -0.0000000000
3 4 3 4 6.7858739003 -0.0000000000
Effective charges, in cartesian coordinates,
(from electric field response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 4 2.1678655765 0.0000000000
2 1 1 4 -0.0561647839 0.0000000000
3 1 1 4 -0.0526760375 0.0000000000
1 2 1 4 -2.1914899963 0.0000000000
2 2 1 4 0.0450005661 0.0000000000
3 2 1 4 0.0399655952 0.0000000000
1 1 2 4 -0.0464816942 0.0000000000
2 1 2 4 2.1610237723 0.0000000000
3 1 2 4 -0.0581495944 0.0000000000
1 2 2 4 0.0334893153 0.0000000000
2 2 2 4 -2.1700393679 0.0000000000
3 2 2 4 0.0637814452 0.0000000000
1 1 3 4 -0.0438947219 0.0000000000
2 1 3 4 -0.0587593808 0.0000000000
3 1 3 4 2.1630826149 0.0000000000
1 2 3 4 0.0352558072 0.0000000000
2 2 3 4 0.0705875249 0.0000000000
3 2 3 4 -2.1712552428 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 2.1709110045 0.0000000000
2 4 1 1 -0.0450239531 0.0000000000
3 4 1 1 -0.0450239531 0.0000000000
1 4 2 1 -0.0539828121 0.0000000000
2 4 2 1 2.1639613654 0.0000000000
3 4 2 1 -0.0607789997 0.0000000000
1 4 3 1 -0.0539828121 0.0000000000
2 4 3 1 -0.0607789997 0.0000000000
3 4 3 1 2.1639613654 0.0000000000
1 4 1 2 -2.1951269461 0.0000000000
2 4 1 2 0.0328251029 0.0000000000
3 4 1 2 0.0328251030 0.0000000000
1 4 2 2 0.0417690110 0.0000000000
2 4 2 2 -2.1713439325 0.0000000000
3 4 2 2 0.0681187347 0.0000000000
1 4 3 2 0.0417690110 0.0000000000
2 4 3 2 0.0681187347 0.0000000000
3 4 3 2 -2.1713439325 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-1.723009E-04 -6.398055E-05 1.542632E-04 1.577958E-03 1.797554E-03
1.801611E-03
Phonon frequencies in cm-1 :
- -3.781567E+01 -1.404211E+01 3.385686E+01 3.463217E+02 3.945174E+02
- 3.954078E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
-1.721670E-04 -6.398030E-05 1.542656E-04 1.619774E-03 1.797554E-03
1.978988E-03
Phonon frequencies in cm-1 :
- -3.778629E+01 -1.404205E+01 3.385739E+01 3.554993E+02 3.945174E+02
- 4.343378E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
-1.722639E-04 -6.395141E-05 1.542712E-04 1.616905E-03 1.800582E-03
1.977783E-03
Phonon frequencies in cm-1 :
- -3.780755E+01 -1.403571E+01 3.385862E+01 3.548696E+02 3.951820E+02
- 4.340732E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
-1.722826E-04 -6.392996E-05 1.542727E-04 1.616912E-03 1.800587E-03
1.978172E-03
Phonon frequencies in cm-1 :
- -3.781166E+01 -1.403100E+01 3.385895E+01 3.548711E+02 3.951831E+02
- 4.341587E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0620000000E+01 1.0620000000E+01 1.0620000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
asr 0
berryopt1 -1
berryopt2 4
berryopt3 4
chksymbreak 0
chneut 0
diemac 9.00000000E+00
ecut 2.00000000E+00 Hartree
efield1 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield2 6.00000000E-04 0.00000000E+00 0.00000000E+00
efield3 6.00000000E-04 0.00000000E+00 0.00000000E+00
etotal1 -1.0042833665E+01
etotal2 -1.0037958327E+01
etotal3 -2.0682707652E+02
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 1.8434217609E-03 -3.0267235496E-20 3.0267235496E-20
-1.8434217609E-03 3.0267235496E-20 -3.0267235496E-20
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 2
jdtset 1 2 3
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kptopt1 1
kptopt2 2
kptopt3 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.50189480E+01
P mkmem1 2
P mkmem2 4
P mkmem3 8
P mkqmem1 2
P mkqmem2 4
P mkqmem3 8
P mk1mem1 2
P mk1mem2 4
P mk1mem3 8
natom 2
nband1 4
nband2 4
nband3 4
ndtset 3
ngfft 10 10 10
nkpt1 2
nkpt2 4
nkpt3 8
nqpt1 0
nqpt2 0
nqpt3 1
nstep 100
nsym1 24
nsym2 4
nsym3 1
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 0
optdriver3 1
prtpot1 0
prtpot2 0
prtpot3 1
prtwf1 1
prtwf2 1
prtwf3 0
rfelfd1 0
rfelfd2 0
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 216
spgroup2 44
spgroup3 1
strten1 4.7661555571E-04 4.7661555571E-04 4.7661555571E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 4.7695996183E-04 4.7534905778E-04 4.7534905778E-04
2.1816899327E-04 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm2 1 1 1 1
symafm3 1
symrel1 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel3 1 0 0 0 1 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000
toldfe1 1.00000000E-10 Hartree
toldfe2 1.00000000E-13 Hartree
toldfe3 1.00000000E-08 Hartree
typat 1 2
wtk1 0.25000 0.75000
wtk2 0.25000 0.25000 0.25000 0.25000
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4049654888E+00 1.4049654888E+00 1.4049654888E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6550000000E+00 2.6550000000E+00 2.6550000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.3 wall= 1.4
================================================================================
Calculation completed.
.Delivered 74 WARNINGs and 14 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.3 wall= 1.4
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