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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_t25/t25.abi
- output file -> t25.abo
- root for input files -> t25i
- root for output files -> t25o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 6 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.051 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.004 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 6 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 2 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 9
nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.021 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.004 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = -3 lmnmax = 6 lnmax = 6
mgfft = 6 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 2 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 9
nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.019 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.004 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 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00 Bohr
amu 2.07200000E+02 1.27600000E+02
asr 0
chneut 0
ecut 2.00000000E+00 Hartree
- fftalg 512
getddk1 0
getddk2 2
getddk3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
iscf1 7
iscf2 7
iscf3 -3
istwfk1 2
istwfk2 1
istwfk3 1
jdtset 1 2 3
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 4.24264069E+00
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 2
nband 5
ndtset 3
ngfft 6 6 6
nkpt 1
nqpt1 0
nqpt2 1
nqpt3 1
nstep 20
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
prtpot1 0
prtpot2 1
prtpot3 1
rfdir1 1 1 1
rfdir2 1 0 0
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
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
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolwfr 1.00000000E-16
typat 1 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5875316258E+00 1.5875316258E+00 1.5875316258E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.0000000000E+00 3.0000000000E+00 3.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 82.00000 52.00000
================================================================================
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: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 5, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, 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 3.0000000 3.0000000 G(1)= -0.1666667 0.1666667 0.1666667
R(2)= 3.0000000 0.0000000 3.0000000 G(2)= 0.1666667 -0.1666667 0.1666667
R(3)= 3.0000000 3.0000000 0.0000000 G(3)= 0.1666667 0.1666667 -0.1666667
Unit cell volume ucvol= 5.4000000E+01 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= 6 6 6
ecut(hartree)= 2.000 => boxcut(ratio)= 2.28231
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 2.604479 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/82pb.4.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/82pb.4.hgh
- Hartwigsen-Goedecker-Hutter psp for Pb, from PRB58, 3641 (1998)
- 82.00000 4.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6175000
cc1 = 0.7531430; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.7052590; h11s= 1.9799270; h22s= -0.1649600; h33s= -0.8060600
rrp = 0.8466410; h11p= 0.8644200; h22p= -0.5409690; h33p= 0.0000000
k11p= 0.2077110; k22p= 0.0129480; k33p= 0.0000000
rrd = 0.9719390; h11d= 0.3749670; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0292560; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 12.37618897
--- l ekb(1:nproj) -->
0 -1.367110 0.141978 2.479722
1 -1.780211 2.777773
2 4.356433
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/PseudosHGH_pwteter/52te.6.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/52te.6.hgh
- Hartwigsen-Goedecker-Hutter psp for Te, from PRB58, 3641 (1998)
- 52.00000 6.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5750000
cc1 = 9.3870850; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.5564560; h11s= 2.0468900; h22s= -0.0293330; h33s= -0.8811190
rrp = 0.6152620; h11p= 1.0334780; h22p= -0.4811720; h33p= 0.0000000
k11p= 0.1729970; k22p= 0.0506410; k33p= 0.0000000
rrd = 0.8051010; h11d= 0.3174110; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0108090; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 40.57059536
--- l ekb(1:nproj) -->
0 -0.712827 0.146876 1.260085
1 -0.317536 0.662771
2 0.986823
pspatm: atomic psp has been read and splines computed
5.29467843E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 9.000 9.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.73667437216182 -7.367E-01 3.035E-05 5.353E+00
ETOT 2 -0.81435634794545 -7.768E-02 5.022E-11 3.631E+00
ETOT 3 -0.81449474287105 -1.384E-04 7.679E-17 1.055E+00
At SCF step 3 max residual= 7.68E-17 < tolwfr= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.42806628E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.42806628E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.42806628E-01 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.0000000, 3.0000000, ]
- [ 3.0000000, 0.0000000, 3.0000000, ]
- [ 3.0000000, 3.0000000, 0.0000000, ]
lattice_lengths: [ 4.24264, 4.24264, 4.24264, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.4000000E+01
convergence: {deltae: -1.384E-04, res2: 1.055E+00, residm: 7.679E-17, diffor: null, }
etotal : -8.14494743E-01
entropy : 0.00000000E+00
fermie : 1.68794816E+00
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.42806628E-01, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.42806628E-01, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.42806628E-01, ]
pressure_GPa: 7.1436E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Pb]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Te]
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 6.71372291
2 2.00000 6.56251720
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.612E-18; max= 76.793E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
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 1.58753162577000 1.58753162577000 1.58753162577000
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= 6.000000000000 6.000000000000 6.000000000000 bohr
= 3.175063251540 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t25o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 1.68795 Average Vxc (hartree)= -0.61945
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17210 1.20556 1.68795 1.68795 1.68795
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.31724807391547E+01
hartree : 7.28275352879062E-02
xc : -4.86744911142428E+00
Ewald energy : -2.42266671938829E+01
psp_core : 9.80496006055758E+00
local_psp : -4.88559122702769E-01
non_local_psp : 5.71791235013875E+00
total_energy : -8.14494742871048E-01
total_energy_eV : -2.21635291002161E+01
band_energy : 1.21946001413272E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.42806628E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.42806628E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.42806628E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 7.1436E+03 GPa]
- sigma(1 1)= -7.14361641E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -7.14361641E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.14361641E+03 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: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 9, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getddk/=0, take file _1WF 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 3.0000000 3.0000000 G(1)= -0.1666667 0.1666667 0.1666667
R(2)= 3.0000000 0.0000000 3.0000000 G(2)= 0.1666667 -0.1666667 0.1666667
R(3)= 3.0000000 3.0000000 0.0000000 G(3)= 0.1666667 0.1666667 -0.1666667
Unit cell volume ucvol= 5.4000000E+01 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= 6 6 6
ecut(hartree)= 2.000 => boxcut(ratio)= 2.28231
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 2.604479 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
dfpt_looppert : COMMENT -
In a d/dk calculation, iscf is set to -3 automatically.
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -5.4361311520048 -5.436E+00 1.967E-17 0.000E+00
At SCF step 1 max residual= 1.97E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -12.000E-01; max= 19.667E-18
dfpt_looppert : ek2= 6.5797362674E+01
f-sum rule ratio= 3.9492562842E-01
prteigrs : about to open file t25t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 1 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.92415651E+01 eigvalue= -1.41019489E+01 local= -7.86669654E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.59850648E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 8.16321146E+00 enl1= 1.51128025E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.43613115E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.5436131152E+01 Ha. Also 2DEtotal= -0.147924651491E+03 eV
( non-var. 2DEtotal : -5.4361311520E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.0000000000 0.0000000000
1 2 0.0000000000 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000000 0.0000000000
2 2 0.1333351569 0.0000000000
2 3 0.1333351569 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 0.1333351569 0.0000000000
3 3 0.1333351569 0.0000000000
WARNING : Localization tensor calculation (this does not apply to other properties).
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 9, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, 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 1.
mkfilename : getddk/=0, take file _1WF 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 3.0000000 3.0000000 G(1)= -0.1666667 0.1666667 0.1666667
R(2)= 3.0000000 0.0000000 3.0000000 G(2)= 0.1666667 -0.1666667 0.1666667
R(3)= 3.0000000 3.0000000 0.0000000 G(3)= 0.1666667 0.1666667 -0.1666667
Unit cell volume ucvol= 5.4000000E+01 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= 6 6 6
ecut(hartree)= 2.000 => boxcut(ratio)= 2.28231
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 2.604479 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 1 ipert= 2
3) idir= 1 ipert= 4
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
dfpt_looppert : COMMENT -
The first-order density is imposed to be zero (iscf=-3).
Although this is strange in the case of phonons,
you are allowed to do so.
Found 4 symmetries that leave the perturbation invariant.
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: -3, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 56.359015949494 -3.055E+01 1.446E-15 0.000E+00
ETOT 2 56.359015949494 7.105E-15 7.732E-21 0.000E+00
At SCF step 2 max residual= 7.73E-21 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t25o_DS2_1WF7
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -12.000E-01; max= 77.316E-22
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.73367101E+01 eigvalue= -4.93503952E+01 local= -2.75298533E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+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= 2.85675204E+01 enl1= -4.95697876E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.05458056E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 8.10662277E-01 fr.nonlo= 5.25838376E+01 Ewald= 3.35103216E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.5635901595E+02 Ha. Also 2DEtotal= 0.153360681697E+04 eV
(2DErelax= -3.0545805571E+01 Ha. 2DEnonrelax= 8.6904821520E+01 Ha)
( non-var. 2DEtotal : 6.2119927742E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
dfpt_looppert : COMMENT -
The first-order density is imposed to be zero (iscf=-3).
Although this is strange in the case of phonons,
you are allowed to do so.
Found 4 symmetries that leave the perturbation invariant.
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: -3, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 116.30821959950 -1.125E+01 2.408E-15 0.000E+00
ETOT 2 116.30821959950 1.776E-15 3.054E-20 0.000E+00
At SCF step 2 max residual= 3.05E-20 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t25o_DS2_1WF7
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -12.000E-01; max= 30.535E-21
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.72575440E+01 eigvalue= -1.99767789E+01 local= -1.11439390E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+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= 1.15639811E+01 enl1= -1.89470652E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.12462579E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.03093457E+01 fr.nonlo= 6.37348102E+01 Ewald= 3.35103216E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1163082196E+03 Ha. Also 2DEtotal= 0.316490760960E+04 eV
(2DErelax= -1.1246257933E+01 Ha. 2DEnonrelax= 1.2755447753E+02 Ha)
( non-var. 2DEtotal : 1.1808094494E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 1
dfpt_looppert : COMMENT -
The first-order density is imposed to be zero (iscf=-3).
This corresponds to a calculation without local fields.
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
- dfpt_looppert: read the DDK wavefunctions from file: t25o_DS2_1WF7
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: -3, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -25.170617635661 -2.517E+01 5.145E-17 0.000E+00
At SCF step 1 max residual= 5.15E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t25o_DS2_1WF7
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.292E-18; max= 51.452E-18
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.90931554E+01 eigvalue= -6.52954744E+01 local= -3.64247302E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -5.03412353E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 3.77976669E+01 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.51706176E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2517061764E+02 Ha. Also 2DEtotal= -0.684927338477E+03 eV
( non-var. 2DEtotal : -2.5170617636E+01 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 62.1199277424 0.0000000000
1 1 2 1 31.0599638712 0.0000000000
1 1 3 1 31.0599638712 0.0000000000
1 1 1 2 -49.5723390436 0.0000000000
1 1 2 2 -24.7861695218 0.0000000000
1 1 3 2 -24.7861695218 0.0000000000
1 1 1 4 -23.2775707660 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 1 1 31.0599638712 0.0000000000
2 1 2 1 62.1199277424 0.0000000000
2 1 3 1 31.0599638712 0.0000000000
2 1 1 2 -24.7861695218 0.0000000000
2 1 2 2 -49.5723390436 0.0000000000
2 1 3 2 -24.7861695218 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -23.2775707660 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
3 1 1 1 31.0599638712 0.0000000000
3 1 2 1 31.0599638712 0.0000000000
3 1 3 1 62.1199277424 0.0000000000
3 1 1 2 -24.7861695218 0.0000000000
3 1 2 2 -24.7861695218 0.0000000000
3 1 3 2 -49.5723390436 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 -23.2775707660 0.0000000000
1 2 1 1 -48.1073105246 0.0000000000
1 2 2 1 -24.0536552623 0.0000000000
1 2 3 1 -24.0536552623 0.0000000000
1 2 1 2 118.0809449428 0.0000000000
1 2 2 2 59.0404724714 0.0000000000
1 2 3 2 59.0404724714 0.0000000000
1 2 1 4 -13.9844417282 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 1 1 -24.0536552623 0.0000000000
2 2 2 1 -48.1073105246 0.0000000000
2 2 3 1 -24.0536552623 0.0000000000
2 2 1 2 59.0404724714 0.0000000000
2 2 2 2 118.0809449428 0.0000000000
2 2 3 2 59.0404724714 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -13.9844417282 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
3 2 1 1 -24.0536552623 0.0000000000
3 2 2 1 -24.0536552623 0.0000000000
3 2 3 1 -48.1073105246 0.0000000000
3 2 1 2 59.0404724714 0.0000000000
3 2 2 2 59.0404724714 0.0000000000
3 2 3 2 118.0809449428 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 3 4 -13.9844417282 0.0000000000
1 4 1 1 -23.2775707660 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -13.9844417282 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 4 -25.1706176357 0.0000000000
1 4 2 4 8.3902058786 0.0000000000
1 4 3 4 8.3902058786 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
2 4 2 1 -23.2775707660 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
2 4 2 2 -13.9844417282 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 4 8.3902058786 0.0000000000
2 4 2 4 -25.1706176357 0.0000000000
2 4 3 4 8.3902058786 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
3 4 3 1 -23.2775707660 0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -13.9844417282 0.0000000000
3 4 1 4 8.3902058786 0.0000000000
3 4 2 4 8.3902058786 0.0000000000
3 4 3 4 -25.1706176357 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 3.4511070968 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -2.7540188358 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 3.4511070968 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -2.7540188358 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 3.4511070968 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -2.7540188358 0.0000000000
1 2 1 1 -2.6726283625 0.0000000000
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 6.5600524968 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
2 2 1 1 -0.0000000000 0.0000000000
2 2 2 1 -2.6726283625 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 6.5600524968 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -2.6726283625 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 6.5600524968 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 4 2.7804569855 -0.0000000000
1 4 2 4 0.0000000000 -0.0000000000
1 4 3 4 0.0000000000 -0.0000000000
2 4 1 4 0.0000000000 -0.0000000000
2 4 2 4 2.7804569855 -0.0000000000
2 4 3 4 0.0000000000 -0.0000000000
3 4 1 4 0.0000000000 -0.0000000000
3 4 2 4 0.0000000000 -0.0000000000
3 4 3 4 2.7804569855 -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 0.2952595494 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
1 2 1 4 3.7743069726 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
2 1 2 4 0.2952595494 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
2 2 2 4 3.7743069726 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 3 4 0.2952595494 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
3 2 3 4 3.7743069726 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 0.2952595494 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 0.2952595494 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
3 4 3 1 0.2952595494 0.0000000000
1 4 1 2 3.7743069726 0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
2 4 2 2 3.7743069726 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 3.7743069726 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
2.335279E-03 2.335279E-03 2.335279E-03 5.646827E-03 5.646827E-03
5.646827E-03
Phonon frequencies in cm-1 :
- 5.125345E+02 5.125345E+02 5.125345E+02 1.239335E+03 1.239335E+03
- 1.239335E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
2.335279E-03 2.335279E-03 2.503769E-03 5.646827E-03 5.646827E-03
6.018012E-03
Phonon frequencies in cm-1 :
- 5.125345E+02 5.125345E+02 5.495138E+02 1.239335E+03 1.239335E+03
- 1.320801E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
2.335279E-03 2.335279E-03 2.503769E-03 5.646827E-03 5.646827E-03
6.018012E-03
Phonon frequencies in cm-1 :
- 5.125345E+02 5.125345E+02 5.495138E+02 1.239335E+03 1.239335E+03
- 1.320801E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
2.335279E-03 2.335279E-03 2.503769E-03 5.646827E-03 5.646827E-03
6.018012E-03
Phonon frequencies in cm-1 :
- 5.125345E+02 5.125345E+02 5.495138E+02 1.239335E+03 1.239335E+03
- 1.320801E+03
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00 Bohr
amu 2.07200000E+02 1.27600000E+02
asr 0
chneut 0
ecut 2.00000000E+00 Hartree
etotal1 -8.1449474287E-01
etotal2 -5.4361311520E+00
etotal3 -2.5170617636E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getddk1 0
getddk2 2
getddk3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
iscf1 7
iscf2 7
iscf3 -3
istwfk1 2
istwfk2 1
istwfk3 1
jdtset 1 2 3
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 4.24264069E+00
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 2
nband 5
ndtset 3
ngfft 6 6 6
nkpt 1
nqpt1 0
nqpt2 1
nqpt3 1
nstep 20
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
prtpot1 0
prtpot2 1
prtpot3 1
rfdir1 1 1 1
rfdir2 1 0 0
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
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
spgroup 225
strten1 -2.4280662761E-01 -2.4280662761E-01 -2.4280662761E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolwfr 1.00000000E-16
typat 1 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5875316258E+00 1.5875316258E+00 1.5875316258E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.0000000000E+00 3.0000000000E+00 3.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 82.00000 52.00000
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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
-
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