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.Version 10.1.6.7 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 27 Sep 2024.
- ( at 11h15 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/TestBot_MPI4/paral_t66_MPI4/t66.abi
- output file -> t66_MPI4.abo
- root for input files -> t66_MPI4i
- root for output files -> t66_MPI4o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pw_std/Si.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pw_std/O.xml
DATASET 1 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 9 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 188 nfft = 28800 nkpt = 1
Pmy_natom= 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 97200
================================================================================
P This job should need less than 22.298 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.071 Mbytes ; DEN or POT disk file : 0.744 Mbytes.
================================================================================
DATASET 2 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 7 lmnmax = 8 lnmax = 4
mgfft = 32 mpssoang = 2 mqgrid = 3001 natom = 9
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 1 ntypat = 2 occopt = 1
xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 1497
nfft = 28800 nkpt = 1
Pmy_natom= 3
================================================================================
P This job should need less than 29.578 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.550 Mbytes ; DEN or POT disk file : 0.222 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
- iomode1 1
- iomode2 0
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
bandpp1 6
bandpp2 1
densfor_pred1 6
densfor_pred2 2
diemac 4.00000000E+00
ecut 1.20000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 -1
iscf1 17
iscf2 7
istwfk1 2
istwfk2 1
ixc -1012
jdtset 1 2
kptopt1 1
kptopt2 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 9.28430008E+00
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 9
nband 24
ndtset 2
ngfft 30 30 32
ngfftdg 45 45 48
nkpt 1
- npband1 4
- npband2 1
nqpt1 0
nqpt2 1
nstep 20
nsym 6
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
paral_kgb1 1
paral_kgb2 0
pawecutdg 2.40000000E+01 Hartree
prtpot1 0
prtpot2 1
rfatpol1 1 9
rfatpol2 1 2
rfphon1 0
rfphon2 1
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 154
symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
-0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-08
tolwfr1 1.00000000E-18
tolwfr2 0.00000000E+00
tolwfr_diago 1.00000000E-30
typat 1 1 1 2 2 2 2 2 2
useylm 1
wfoptalg1 114
wfoptalg2 10
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 9, nkpt: 1, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
cutoff_energies: {ecut: 12.0, pawecutdg: 24.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.6421500 -8.0404397 0.0000000 G(1)= 0.1077087 -0.0621857 0.0000000
R(2)= 4.6421500 8.0404397 0.0000000 G(2)= 0.1077087 0.0621857 0.0000000
R(3)= 0.0000000 0.0000000 10.2132705 G(3)= 0.0000000 0.0000000 0.0979118
Unit cell volume ucvol= 7.6241917E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 32
ecut(hartree)= 12.000 => boxcut(ratio)= 2.00923
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 48
ecut(hartree)= 24.000 => boxcut(ratio)= 2.13111
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pw_std/Si.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pw_std/Si.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pw_std/Si.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90944987
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.43309E-03 BB= 0.60633E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 1.60149249
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1772 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pw_std/O.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pw_std/O.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pw_std/O.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41465230
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.20231231
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1762 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
1.87325989E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 375.000 375.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {tolwfr: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -109.39501405038 -1.094E+02 6.841E-06 5.157E+01
ETOT 2 -109.16767726698 2.273E-01 1.746E-09 2.391E+01
ETOT 3 -109.09717284637 7.050E-02 9.330E-08 1.122E+00
ETOT 4 -109.09492709822 2.246E-03 4.573E-08 1.054E-02
ETOT 5 -109.09495551234 -2.841E-05 2.009E-09 4.956E-04
ETOT 6 -109.09496047345 -4.961E-06 2.029E-10 1.106E-05
ETOT 7 -109.09496077360 -3.001E-07 1.830E-11 3.024E-07
ETOT 8 -109.09496077772 -4.119E-09 1.273E-12 3.560E-08
ETOT 9 -109.09496077781 -8.623E-11 1.413E-13 1.569E-09
ETOT 10 -109.09496077783 -2.491E-11 9.602E-15 1.556E-11
ETOT 11 -109.09496077783 -2.700E-13 4.158E-16 2.040E-12
ETOT 12 -109.09496077783 2.700E-13 4.230E-17 6.140E-14
ETOT 13 -109.09496077783 2.558E-13 2.141E-18 5.284E-15
ETOT 14 -109.09496077783 -7.674E-13 2.278E-19 4.532E-16
At SCF step 14 max residual= 2.28E-19 < tolwfr= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.90282891E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.90282891E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.93445003E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6421500, -8.0404397, 0.0000000, ]
- [ 4.6421500, 8.0404397, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.2132705, ]
lattice_lengths: [ 9.28430, 9.28430, 10.21327, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6241917E+02
convergence: {deltae: -7.674E-13, res2: 4.532E-16, residm: 2.278E-19, diffor: null, }
etotal : -1.09094961E+02
entropy : 0.00000000E+00
fermie : 2.12505335E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.90282891E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.90282891E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.93445003E-03, ]
pressure_GPa: -5.6293E+01
xred :
- [ 4.6500E-01, -1.1658E-17, 0.0000E+00, Si]
- [ -1.1658E-17, 4.6500E-01, 6.6667E-01, Si]
- [ -4.6500E-01, -4.6500E-01, 3.3333E-01, Si]
- [ 4.1500E-01, 2.7200E-01, 1.2000E-01, O]
- [ -1.4300E-01, -4.1500E-01, 4.5333E-01, O]
- [ -2.7200E-01, 1.4300E-01, 7.8667E-01, O]
- [ 1.4300E-01, -2.7200E-01, -1.2000E-01, O]
- [ 2.7200E-01, 4.1500E-01, 5.4667E-01, O]
- [ -4.1500E-01, -1.4300E-01, 2.1333E-01, O]
cartesian_forces: # hartree/bohr
- [ -4.43069032E-03, 7.67418074E-03, -3.95462728E-29, ]
- [ -4.43069032E-03, -7.67418074E-03, -0.00000000E+00, ]
- [ 8.86138064E-03, 1.62797823E-19, -0.00000000E+00, ]
- [ -1.70784034E-02, -4.36692017E-03, -1.38483543E-02, ]
- [ 4.75733791E-03, 1.69737913E-02, -1.38483543E-02, ]
- [ 1.23210655E-02, -1.26068711E-02, -1.38483543E-02, ]
- [ 1.23210655E-02, 1.26068711E-02, 1.38483543E-02, ]
- [ -1.70784034E-02, 4.36692017E-03, 1.38483543E-02, ]
- [ 4.75733791E-03, -1.69737913E-02, 1.38483543E-02, ]
force_length_stats: {min: 8.86138064E-03, max: 2.24169305E-02, mean: 1.78984139E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90945 2.00540253
2 1.90945 2.00540253
3 1.90945 2.00540253
4 1.41465 4.76602157
5 1.41465 4.76602157
6 1.41465 4.76602157
7 1.41465 4.76602157
8 1.41465 4.76602157
9 1.41465 4.76602157
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 3.397454176259715
Compensation charge over fine fft grid = 3.397479269768410
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.47512 74.52180 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000
74.52180 ********* 0.00015 0.00000 -0.00008 -0.00875 0.00000 0.00505
-0.00001 0.00015 0.13231 -0.00001 -0.00002 -1.07504 0.00009 0.00022
0.00000 0.00000 -0.00001 0.13233 -0.00002 0.00009 -1.07518 0.00016
0.00000 -0.00008 -0.00002 -0.00002 0.13228 0.00022 0.00016 -1.07478
-0.00001 -0.00875 -1.07504 0.00009 0.00022 7.77188 -0.00083 -0.00212
0.00000 0.00000 0.00009 -1.07518 0.00016 -0.00083 7.77308 -0.00143
0.00000 0.00505 0.00022 0.00016 -1.07478 -0.00212 -0.00143 7.76943
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 100.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 9
0.61178 -1.80136 -0.00001 0.00078 0.00133 0.00005 -0.00521 -0.00888
-1.80136 5.37254 0.00001 -0.00215 -0.00368 -0.00009 0.01454 0.02486
-0.00001 0.00001 -0.33329 0.00180 -0.00090 1.03960 -0.00911 0.00453
0.00078 -0.00215 0.00180 -0.33270 0.00050 -0.00911 1.03663 -0.00253
0.00133 -0.00368 -0.00090 0.00050 -0.33189 0.00453 -0.00253 1.03255
0.00005 -0.00009 1.03960 -0.00911 0.00453 -0.71781 0.04423 -0.02187
-0.00521 0.01454 -0.00911 1.03663 -0.00253 0.04423 -0.70362 0.01219
-0.00888 0.02486 0.00453 -0.00253 1.03255 -0.02187 0.01219 -0.68381
Augmentation waves occupancies Rhoij:
Atom # 1
1.41329 -0.00103 0.00439 0.00000 -0.00254 -0.00012 0.00000 0.00007
-0.00103 0.00000 -0.00014 0.00000 0.00008 -0.00000 0.00000 0.00000
0.00439 -0.00014 1.26382 -0.01332 0.00520 0.01994 -0.00007 0.00002
0.00000 0.00000 -0.01332 1.30548 -0.02308 0.00023 0.02155 0.00040
-0.00254 0.00008 0.00520 -0.02308 1.26983 0.00002 -0.00013 0.01996
-0.00012 -0.00000 0.01994 0.00023 0.00002 0.00036 0.00001 0.00000
0.00000 0.00000 -0.00007 0.02155 -0.00013 0.00001 0.00040 0.00001
0.00007 0.00000 0.00002 0.00040 0.01996 0.00000 0.00001 0.00036
Atom # 9
1.98295 0.03898 0.00163 -0.00157 0.00104 -0.00014 -0.00318 -0.00533
0.03898 0.00123 -0.00033 -0.00939 -0.01649 0.00000 -0.00040 -0.00069
0.00163 -0.00033 2.16041 -0.02019 0.02599 0.08243 -0.01291 0.00682
-0.00157 -0.00939 -0.02019 2.12750 -0.01749 -0.01307 0.07785 -0.00414
0.00104 -0.01649 0.02599 -0.01749 2.11969 0.00667 -0.00396 0.07176
-0.00014 0.00000 0.08243 -0.01307 0.00667 0.00337 -0.00099 0.00052
-0.00318 -0.00040 -0.01291 0.07785 -0.00396 -0.00099 0.00303 -0.00031
-0.00533 -0.00069 0.00682 -0.00414 0.07176 0.00052 -0.00031 0.00254
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.074E-21; max= 22.778E-20
reduced coordinates (array xred) for 9 atoms
0.465000000000 -0.000000000000 0.000000000000
-0.000000000000 0.465000000000 0.666666666667
-0.465000000000 -0.465000000000 0.333333333333
0.415000000000 0.272000000000 0.120000000000
-0.143000000000 -0.415000000000 0.453333333333
-0.272000000000 0.143000000000 0.786666666667
0.143000000000 -0.272000000000 -0.120000000000
0.272000000000 0.415000000000 0.546666666667
-0.415000000000 -0.143000000000 0.213333333333
rms dE/dt= 1.0559E-01; max dE/dt= 1.4144E-01; dE/dt below (all hartree)
1 0.082271716941 -0.041135858471 0.000000000000
2 -0.041135858471 0.082271716941 0.000000000000
3 -0.041135858471 -0.041135858471 0.000000000000
4 0.044168552732 0.114392469510 0.141436988892
5 0.114392469510 -0.158561022242 0.141436988892
6 -0.158561022242 0.044168552732 0.141436988892
7 0.044168552732 -0.158561022242 -0.141436988892
8 0.114392469510 0.044168552732 -0.141436988892
9 -0.158561022242 0.114392469510 -0.141436988892
cartesian coordinates (angstrom) at end:
1 1.14228180000000 -1.97849011415109 0.00000000000000
2 1.14228180000000 1.97849011415109 3.60308666666667
3 -2.28456360000000 0.00000000000000 1.80154333333333
4 1.68762924000000 -0.60843889531958 0.64855560000000
5 -1.37073816000000 -1.15731034634214 2.45009893333333
6 -0.31689108000000 1.76574924166173 4.25164226666667
7 -0.31689108000000 -1.76574924166173 -0.64855560000000
8 1.68762924000000 0.60843889531958 2.95453106666667
9 -1.37073816000000 1.15731034634214 1.15298773333333
cartesian forces (hartree/bohr) at end:
1 -0.00443069031770 0.00767418074291 -0.00000000000000
2 -0.00443069031770 -0.00767418074291 -0.00000000000000
3 0.00886138063541 0.00000000000000 -0.00000000000000
4 -0.01707840342053 -0.00436692016701 -0.01384835427646
5 0.00475733790936 0.01697379130184 -0.01384835427646
6 0.01232106551118 -0.01260687113483 -0.01384835427646
7 0.01232106551118 0.01260687113483 0.01384835427646
8 -0.01707840342053 0.00436692016701 0.01384835427646
9 0.00475733790936 -0.01697379130184 0.01384835427646
frms,max,avg= 1.0972499E-02 1.7078403E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.22783523750213 0.39462220711023 -0.00000000000000
2 -0.22783523750213 -0.39462220711023 -0.00000000000000
3 0.45567047500426 0.00000000000000 -0.00000000000000
4 -0.87820673991294 -0.22455604478345 -0.71211094871246
5 0.24463213060164 0.87282736893495 -0.71211094871246
6 0.63357460931130 -0.64827132415150 -0.71211094871246
7 0.63357460931130 0.64827132415150 0.71211094871246
8 -0.87820673991294 0.22455604478345 0.71211094871246
9 0.24463213060164 -0.87282736893495 0.71211094871246
frms,max,avg= 5.6422854E-01 8.7820674E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.284300079912 9.284300079912 10.213270549578 bohr
= 4.913040000000 4.913040000000 5.404630000000 angstroms
prteigrs : about to open file t66_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.02125 Average Vxc (hartree)= -0.35977
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.68255 -0.62541 -0.62541 -0.60099 -0.59928 -0.59928 -0.27516 -0.27516
-0.17213 -0.16722 -0.16328 -0.16328 -0.07902 -0.07902 -0.06780 -0.06212
-0.02293 -0.02293 -0.01974 -0.00480 -0.00480 0.00695 0.02125 0.02125
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.21007283344551E+01
hartree : 3.84347055869978E+01
xc : -2.49923026439160E+01
Ewald energy : -6.95068319280860E+01
psp_core : 2.45699474372861E+00
local_psp : -1.18507580138994E+02
spherical_terms : 1.09193252577760E+01
total_energy : -1.09094960788039E+02
total_energy_eV : -2.96862485519498E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.05256731646115E+01
Ewald energy : -6.95068319280860E+01
psp_core : 2.45699474372861E+00
xc_dc : -3.48630503449805E+01
spherical_terms : 3.34359991611869E+00
total_energy_dc : -1.09094960777831E+02
total_energy_dc_eV : -2.96862485491720E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.90282891E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.90282891E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.93445003E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.6293E+01 GPa]
- sigma(1 1)= 5.59831499E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.59831499E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.69134751E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 9, nkpt: 1, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1497, }
cutoff_energies: {ecut: 12.0, pawecutdg: 24.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.6421500 -8.0404397 0.0000000 G(1)= 0.1077087 -0.0621857 0.0000000
R(2)= 4.6421500 8.0404397 0.0000000 G(2)= 0.1077087 0.0621857 0.0000000
R(3)= 0.0000000 0.0000000 10.2132705 G(3)= 0.0000000 0.0000000 0.0979118
Unit cell volume ucvol= 7.6241917E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 32
ecut(hartree)= 12.000 => boxcut(ratio)= 2.00923
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 48
ecut(hartree)= 24.000 => boxcut(ratio)= 2.13111
--------------------------------------------------------------------------------
==> 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
================================================================================
The perturbation idir= 1 ipert= 2 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.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 2 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: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 97.800842667793 -3.005E+01 3.356E-02 1.385E+05
ETOT 2 62.483638954259 -3.532E+01 2.539E-02 2.496E+04
ETOT 3 41.754805995068 -2.073E+01 3.309E-03 6.698E+03
ETOT 4 38.643076198913 -3.112E+00 5.682E-04 6.540E+01
ETOT 5 38.642948312016 -1.279E-04 6.641E-05 4.655E+01
ETOT 6 38.611199652889 -3.175E-02 6.664E-06 1.338E+00
ETOT 7 38.611015013825 -1.846E-04 1.768E-06 8.736E-01
ETOT 8 38.610394334459 -6.207E-04 2.445E-07 1.446E-02
ETOT 9 38.610384343553 -9.991E-06 4.510E-08 5.837E-04
ETOT 10 38.610383516777 -8.268E-07 6.345E-09 1.157E-04
ETOT 11 38.610383460397 -5.638E-08 2.067E-09 4.552E-05
ETOT 12 38.610383419943 -4.045E-08 3.579E-10 2.670E-06
ETOT 13 38.610383417642 -2.301E-09 9.681E-11 1.068E-07
ETOT 14 38.610383417116 -5.259E-10 2.023E-11 1.762E-09
At SCF step 14 vres2 = 1.76E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 97.673E-14; max= 20.231E-12
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.11847432E+02 eigvalue= 5.71746396E+00 local= -7.22665950E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.03670053E+02 Hartree= 2.64133572E+01 xc= -5.64827582E+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= 1.85889643E+01 enl1= -7.02414260E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 1.41272454E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.92450047E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -2.61664592E+01 fr.nonlo= 1.02162255E+02 Ewald= 5.91787950E+01
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -7.67654099E+01 frxc 2 = 6.94462075E+01
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -2.28926464E+00
Resulting in :
2DEtotal= 0.3861038342E+02 Ha. Also 2DEtotal= 0.105064196414E+04 eV
(2DErelax= -8.9245004662E+01 Ha. 2DEnonrelax= 1.2785538808E+02 Ha)
( non-var. 2DEtotal : 3.8610384077E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
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: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 95.002342490402 -3.602E+01 4.144E-02 1.331E+05
ETOT 2 60.881358974186 -3.412E+01 9.274E-03 2.065E+04
ETOT 3 44.200373263245 -1.668E+01 4.539E-03 6.588E+03
ETOT 4 40.972536070245 -3.228E+00 1.016E-03 5.867E+01
ETOT 5 40.964789215773 -7.747E-03 8.276E-05 4.106E+01
ETOT 6 40.939313308365 -2.548E-02 6.551E-06 3.297E+00
ETOT 7 40.937506570496 -1.807E-03 1.128E-06 2.942E-01
ETOT 8 40.937273593362 -2.330E-04 1.818E-07 7.281E-03
ETOT 9 40.937266962648 -6.631E-06 1.768E-08 1.028E-03
ETOT 10 40.937266155365 -8.073E-07 4.079E-09 9.372E-05
ETOT 11 40.937266081959 -7.341E-08 4.781E-10 2.797E-05
ETOT 12 40.937266059407 -2.255E-08 2.345E-10 1.020E-06
ETOT 13 40.937266058139 -1.268E-09 2.239E-11 1.082E-07
ETOT 14 40.937266057640 -4.992E-10 1.099E-11 5.629E-08
ETOT 15 40.937266057649 8.811E-12 1.174E-12 2.536E-09
At SCF step 15 vres2 = 2.54E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 72.010E-15; max= 11.742E-13
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.11242961E+02 eigvalue= 5.95114850E+00 local= -7.22629439E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.03140238E+02 Hartree= 2.67125992E+01 xc= -5.71200470E+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= 1.94826272E+01 enl1= -7.23963407E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 3.86643060E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.00835275E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.61804311E+01 fr.nonlo= 1.08264476E+02 Ewald= 8.69007434E+01
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -7.64522755E+01 frxc 2 = 6.84882809E+01
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -2.31523801E+00
Resulting in :
2DEtotal= 0.4093726606E+02 Ha. Also 2DEtotal= 0.111395966087E+04 eV
(2DErelax= -9.0083527538E+01 Ha. 2DEnonrelax= 1.3102079360E+02 Ha)
( non-var. 2DEtotal : 4.0937266277E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
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: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 126.27797695709 -3.815E+01 7.303E-02 2.504E+05
ETOT 2 74.752433307705 -5.153E+01 1.518E-02 2.213E+04
ETOT 3 56.863042880918 -1.789E+01 4.229E-03 1.422E+04
ETOT 4 51.784584548838 -5.078E+00 8.868E-04 1.632E+02
ETOT 5 51.770267876108 -1.432E-02 1.615E-04 7.240E+01
ETOT 6 51.732640684966 -3.763E-02 7.538E-06 5.440E+00
ETOT 7 51.730381392632 -2.259E-03 2.579E-06 8.984E-01
ETOT 8 51.729849980626 -5.314E-04 5.187E-07 2.973E-02
ETOT 9 51.729831912569 -1.807E-05 5.713E-08 4.459E-03
ETOT 10 51.729829392733 -2.520E-06 6.232E-09 8.806E-04
ETOT 11 51.729828923895 -4.688E-07 1.113E-09 1.119E-04
ETOT 12 51.729828834027 -8.987E-08 2.087E-10 2.202E-06
ETOT 13 51.729828832943 -1.085E-09 2.454E-11 4.111E-07
ETOT 14 51.729828832399 -5.437E-10 5.742E-12 1.604E-07
ETOT 15 51.729828832287 -1.118E-10 7.387E-13 6.516E-09
At SCF step 15 vres2 = 6.52E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 66.309E-15; max= 73.870E-14
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.37883856E+02 eigvalue= 7.78522585E+00 local= -9.49189607E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.26004624E+02 Hartree= 3.43832660E+01 xc= -6.92273737E+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= 2.82257090E+01 enl1= -9.31407385E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 6.99081848E-03
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.12702013E+02
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -6.88257967E+01 fr.nonlo= 1.28052296E+02 Ewald= 1.14635348E+02
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.26544649E+01 frxc 2 = 8.32244597E+01
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -3.12932761E+00
Resulting in :
2DEtotal= 0.5172982883E+02 Ha. Also 2DEtotal= 0.140764022937E+04 eV
(2DErelax= -1.1270201299E+02 Ha. 2DEnonrelax= 1.6443184182E+02 Ha)
( non-var. 2DEtotal : 5.1729832888E+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 38.6103840766 0.0000000000
1 1 2 1 -19.3051920389 0.0000000000
1 1 3 1 0.0000000002 0.0000000000
1 1 1 2 -2.0725181520 -0.0000000000
1 1 2 2 -3.6788654909 -0.0000000000
1 1 3 2 -0.8834520906 0.0000000000
1 1 1 3 -2.0725181518 -0.0000000000
1 1 2 3 5.7513836428 0.0000000000
1 1 3 3 0.8834520906 -0.0000000000
1 1 1 4 -8.4651158133 0.0000000000
1 1 2 4 10.2861726803 0.0000000000
1 1 3 4 4.4628314681 0.0000000000
1 1 1 5 0.1517189322 0.0000000000
1 1 2 5 0.3166315756 -0.0000000000
1 1 3 5 -0.7502191435 -0.0000000000
1 1 1 6 -8.9147483019 0.0000000000
1 1 2 6 1.5376634283 0.0000000000
1 1 3 6 9.4025293356 0.0000000000
1 1 1 7 -8.4651158146 -0.0000000000
1 1 2 7 -1.8210568658 0.0000000000
1 1 3 7 -4.4628314677 -0.0000000000
1 1 1 8 0.1517189324 -0.0000000000
1 1 2 8 -0.4683505079 -0.0000000000
1 1 3 8 0.7502191434 -0.0000000000
1 1 1 9 -8.9147483013 0.0000000000
1 1 2 9 7.3770848734 -0.0000000000
1 1 3 9 -9.4025293361 -0.0000000000
1 1 2 11 0.0000000000 0.0000000000
1 1 3 11 0.0000000000 0.0000000000
2 1 1 1 -19.3051920389 0.0000000000
2 1 2 1 40.9373439687 0.0000000000
2 1 3 1 0.5176721636 0.0000000000
2 1 1 2 -0.7248420114 -0.0000000000
2 1 2 2 -2.0725101294 0.0000000000
2 1 3 2 -1.0378667984 -0.0000000000
2 1 1 3 2.7973601634 0.0000000000
2 1 2 3 -8.5487357837 0.0000000000
2 1 3 3 -1.9213188890 0.0000000000
2 1 1 4 10.9504403036 0.0000000000
2 1 2 4 -17.0045161945 -0.0000000000
2 1 3 4 -7.1675110520 0.0000000000
2 1 1 5 0.7402816374 -0.0000000000
2 1 2 5 0.4443183962 0.0000000000
2 1 3 5 1.3357369758 -0.0000000000
2 1 1 6 0.3764205934 0.0000000000
2 1 2 6 -2.0842325948 -0.0000000000
2 1 3 6 0.4816730084 0.0000000000
2 1 1 7 -2.4853244891 0.0000000000
2 1 2 7 -4.2330190250 0.0000000000
2 1 3 7 -2.7046795835 0.0000000000
2 1 1 8 -0.8920005698 -0.0000000000
2 1 2 8 1.6529505416 -0.0000000000
2 1 3 8 0.5855178323 -0.0000000000
2 1 1 9 8.5383277083 -0.0000000000
2 1 2 9 -9.0848968744 -0.0000000000
2 1 3 9 9.8842023440 0.0000000000
3 1 1 1 0.0000000002 0.0000000000
3 1 2 1 0.5178503285 0.0000000000
3 1 3 1 51.7298328882 0.0000000000
3 1 1 2 1.0378747499 0.0000000000
3 1 2 2 0.8834547548 -0.0000000000
3 1 3 2 -7.3117515626 -0.0000000000
3 1 1 3 -1.0378747499 -0.0000000000
3 1 2 3 1.9213295047 0.0000000000
3 1 3 3 -7.3117515627 0.0000000000
3 1 1 4 5.3564516787 0.0000000000
3 1 2 4 -8.9143913888 0.0000000000
3 1 3 4 -7.4327279242 0.0000000000
3 1 1 5 1.4755708081 -0.0000000000
3 1 2 5 -1.3952801358 -0.0000000000
3 1 3 5 3.2065264180 -0.0000000000
3 1 1 6 9.2195715018 0.0000000000
3 1 2 6 0.6407881102 0.0000000000
3 1 3 6 -14.3315244971 -0.0000000000
3 1 1 7 -5.3564516783 -0.0000000000
3 1 2 7 -3.5579397096 0.0000000000
3 1 3 7 -7.4327279244 -0.0000000000
3 1 1 8 -1.4755708082 -0.0000000000
3 1 2 8 0.0802906724 -0.0000000000
3 1 3 8 3.2065264179 0.0000000000
3 1 1 9 -9.2195715023 -0.0000000000
3 1 2 9 9.8603596120 0.0000000000
3 1 3 9 -14.3315244979 0.0000000000
1 2 1 1 -2.0725101294 0.0000000000
1 2 2 1 -0.7248420114 0.0000000000
1 2 3 1 1.0378667984 -0.0000000000
1 2 1 2 40.9373439687 0.0000000000
1 2 2 2 -19.3051920389 0.0000000000
1 2 3 2 -0.5176721636 0.0000000000
1 2 1 3 -8.5487357837 -0.0000000000
1 2 2 3 2.7973601634 -0.0000000000
1 2 3 3 1.9213188890 -0.0000000000
1 2 1 4 1.6529505416 -0.0000000000
1 2 2 4 -0.8920005698 -0.0000000000
1 2 3 4 -0.5855178323 -0.0000000000
1 2 1 5 -9.0848968744 -0.0000000000
1 2 2 5 8.5383277083 0.0000000000
1 2 3 5 -9.8842023440 0.0000000000
1 2 1 6 -4.2330190250 0.0000000000
1 2 2 6 -2.4853244891 -0.0000000000
1 2 3 6 2.7046795835 0.0000000000
1 2 1 7 -2.0842325948 0.0000000000
1 2 2 7 0.3764205934 -0.0000000000
1 2 3 7 -0.4816730084 0.0000000000
1 2 1 8 -17.0045161945 -0.0000000000
1 2 2 8 10.9504403036 0.0000000000
1 2 3 8 7.1675110520 -0.0000000000
1 2 1 9 0.4443183962 -0.0000000000
1 2 2 9 0.7402816374 -0.0000000000
1 2 3 9 -1.3357369758 0.0000000000
2 2 1 1 -3.6788654909 0.0000000000
2 2 2 1 -2.0725181520 -0.0000000000
2 2 3 1 0.8834520906 0.0000000000
2 2 1 2 -19.3051920389 0.0000000000
2 2 2 2 38.6103840766 0.0000000000
2 2 3 2 -0.0000000002 0.0000000000
2 2 1 3 5.7513836428 -0.0000000000
2 2 2 3 -2.0725181518 0.0000000000
2 2 3 3 -0.8834520906 -0.0000000000
2 2 1 4 -0.4683505079 -0.0000000000
2 2 2 4 0.1517189324 -0.0000000000
2 2 3 4 -0.7502191434 0.0000000000
2 2 1 5 7.3770848734 0.0000000000
2 2 2 5 -8.9147483013 0.0000000000
2 2 3 5 9.4025293361 0.0000000000
2 2 1 6 -1.8210568658 -0.0000000000
2 2 2 6 -8.4651158146 0.0000000000
2 2 3 6 4.4628314677 0.0000000000
2 2 1 7 1.5376634283 -0.0000000000
2 2 2 7 -8.9147483019 0.0000000000
2 2 3 7 -9.4025293356 0.0000000000
2 2 1 8 10.2861726803 0.0000000000
2 2 2 8 -8.4651158133 -0.0000000000
2 2 3 8 -4.4628314681 -0.0000000000
2 2 1 9 0.3166315756 -0.0000000000
2 2 2 9 0.1517189322 0.0000000000
2 2 3 9 0.7502191435 0.0000000000
2 2 1 11 0.0000000000 0.0000000000
2 2 3 11 0.0000000000 0.0000000000
3 2 1 1 -0.8834547548 -0.0000000000
3 2 2 1 -1.0378747499 0.0000000000
3 2 3 1 -7.3117515626 0.0000000000
3 2 1 2 -0.5178503285 0.0000000000
3 2 2 2 -0.0000000002 0.0000000000
3 2 3 2 51.7298328882 0.0000000000
3 2 1 3 -1.9213295047 -0.0000000000
3 2 2 3 1.0378747499 -0.0000000000
3 2 3 3 -7.3117515627 -0.0000000000
3 2 1 4 -0.0802906724 -0.0000000000
3 2 2 4 1.4755708082 0.0000000000
3 2 3 4 3.2065264179 0.0000000000
3 2 1 5 -9.8603596120 0.0000000000
3 2 2 5 9.2195715023 0.0000000000
3 2 3 5 -14.3315244979 0.0000000000
3 2 1 6 3.5579397096 0.0000000000
3 2 2 6 5.3564516783 0.0000000000
3 2 3 6 -7.4327279244 -0.0000000000
3 2 1 7 -0.6407881102 0.0000000000
3 2 2 7 -9.2195715018 0.0000000000
3 2 3 7 -14.3315244971 -0.0000000000
3 2 1 8 8.9143913888 -0.0000000000
3 2 2 8 -5.3564516787 -0.0000000000
3 2 3 8 -7.4327279242 -0.0000000000
3 2 1 9 1.3952801358 0.0000000000
3 2 2 9 -1.4755708081 0.0000000000
3 2 3 9 3.2065264180 -0.0000000000
1 3 1 1 -2.0725101292 0.0000000000
1 3 2 1 2.7973521407 -0.0000000000
1 3 3 1 -1.0378667985 0.0000000000
1 3 1 2 -8.5487357837 0.0000000000
1 3 2 2 5.7513756201 0.0000000000
1 3 3 2 -1.9213188891 0.0000000000
1 3 1 3 40.9373439669 0.0000000000
1 3 2 3 -21.6321519273 0.0000000000
1 3 3 3 0.5176721647 0.0000000000
1 3 1 4 -2.0842325947 0.0000000000
1 3 2 4 1.7078120012 -0.0000000000
1 3 3 4 0.4816730073 -0.0000000000
1 3 1 5 -17.0045161943 0.0000000000
1 3 2 5 6.0540758899 -0.0000000000
1 3 3 5 -7.1675110517 0.0000000000
1 3 1 6 0.4443183964 -0.0000000000
1 3 2 6 -1.1846000338 0.0000000000
1 3 3 6 1.3357369757 -0.0000000000
1 3 1 7 1.6529505416 -0.0000000000
1 3 2 7 -0.7609499719 0.0000000000
1 3 3 7 0.5855178323 -0.0000000000
1 3 1 8 -9.0848968748 0.0000000000
1 3 2 8 0.5465691663 -0.0000000000
1 3 3 8 9.8842023436 -0.0000000000
1 3 1 9 -4.2330190235 0.0000000000
1 3 2 9 6.7183435132 -0.0000000000
1 3 3 9 -2.7046795832 -0.0000000000
2 3 1 1 5.7513756201 -0.0000000000
2 3 2 1 -8.5487357837 -0.0000000000
2 3 3 1 1.9213188891 -0.0000000000
2 3 1 2 2.7973521407 0.0000000000
2 3 2 2 -2.0725101292 -0.0000000000
2 3 3 2 1.0378667985 0.0000000000
2 3 1 3 -21.6321519273 0.0000000000
2 3 2 3 40.9373439669 0.0000000000
2 3 3 3 -0.5176721647 0.0000000000
2 3 1 4 0.5465691663 -0.0000000000
2 3 2 4 -9.0848968748 -0.0000000000
2 3 3 4 -9.8842023436 0.0000000000
2 3 1 5 6.7183435132 -0.0000000000
2 3 2 5 -4.2330190235 0.0000000000
2 3 3 5 2.7046795832 -0.0000000000
2 3 1 6 -0.7609499719 0.0000000000
2 3 2 6 1.6529505416 0.0000000000
2 3 3 6 -0.5855178323 -0.0000000000
2 3 1 7 -1.1846000338 0.0000000000
2 3 2 7 0.4443183964 -0.0000000000
2 3 3 7 -1.3357369757 0.0000000000
2 3 1 8 1.7078120012 -0.0000000000
2 3 2 8 -2.0842325947 0.0000000000
2 3 3 8 -0.4816730073 -0.0000000000
2 3 1 9 6.0540758899 -0.0000000000
2 3 2 9 -17.0045161943 0.0000000000
2 3 3 9 7.1675110517 -0.0000000000
3 3 1 1 0.8834547548 0.0000000000
3 3 2 1 -1.9213295047 -0.0000000000
3 3 3 1 -7.3117515627 -0.0000000000
3 3 1 2 1.9213295047 0.0000000000
3 3 2 2 -0.8834547548 0.0000000000
3 3 3 2 -7.3117515627 0.0000000000
3 3 1 3 0.5178503295 0.0000000000
3 3 2 3 -0.5178503295 0.0000000000
3 3 3 3 51.7298328877 0.0000000000
3 3 1 4 0.6407881091 -0.0000000000
3 3 2 4 -9.8603596115 0.0000000000
3 3 3 4 -14.3315244972 -0.0000000000
3 3 1 5 -8.9143913884 0.0000000000
3 3 2 5 3.5579397093 -0.0000000000
3 3 3 5 -7.4327279242 -0.0000000000
3 3 1 6 -1.3952801358 -0.0000000000
3 3 2 6 -0.0802906723 -0.0000000000
3 3 3 6 3.2065264179 0.0000000000
3 3 1 7 0.0802906723 -0.0000000000
3 3 2 7 1.3952801358 0.0000000000
3 3 3 7 3.2065264179 -0.0000000000
3 3 1 8 9.8603596115 -0.0000000000
3 3 2 8 -0.6407881091 -0.0000000000
3 3 3 8 -14.3315244972 0.0000000000
3 3 1 9 -3.5579397093 -0.0000000000
3 3 2 9 8.9143913884 -0.0000000000
3 3 3 9 -7.4327279242 -0.0000000000
1 4 1 1 -8.4651158135 -0.0000000000
1 4 2 1 10.9504234342 -0.0000000000
1 4 3 1 5.3564657166 -0.0000000000
1 4 1 2 1.6529547010 0.0000000000
1 4 2 2 -0.4683505079 0.0000000000
1 4 3 2 -0.0802801135 0.0000000000
1 4 1 3 -2.0842620950 -0.0000000000
1 4 2 3 0.5465986666 0.0000000000
1 4 3 3 0.6407206638 0.0000000000
2 4 1 1 10.2861726804 -0.0000000000
2 4 2 1 -17.0045549566 0.0000000000
2 4 3 1 -8.9144326839 -0.0000000000
2 4 1 2 -0.8919974679 0.0000000000
2 4 2 2 0.1517189324 0.0000000000
2 4 3 2 1.4755562060 -0.0000000000
2 4 1 3 1.7078653221 0.0000000000
2 4 2 3 -9.0849501957 0.0000000000
2 4 3 3 -9.8602909499 -0.0000000000
3 4 1 1 4.4628314681 -0.0000000000
3 4 2 1 -7.1675280145 -0.0000000000
3 4 3 1 -7.4327399589 -0.0000000000
3 4 1 2 -0.5855097062 0.0000000000
3 4 2 2 -0.7502191434 -0.0000000000
3 4 3 2 3.2065340676 -0.0000000000
3 4 1 3 0.4816636454 0.0000000000
3 4 2 3 -9.8841929816 -0.0000000000
3 4 3 3 -14.3315310848 0.0000000000
1 5 1 1 0.1517189322 -0.0000000000
1 5 2 1 0.7402785355 0.0000000000
1 5 3 1 1.4755562059 0.0000000000
1 5 1 2 -9.0849501953 0.0000000000
1 5 2 2 7.3770848734 -0.0000000000
1 5 3 2 -9.8602909503 -0.0000000000
1 5 1 3 -17.0045549564 -0.0000000000
1 5 2 3 6.7183822752 0.0000000000
1 5 3 3 -8.9144326835 -0.0000000000
2 5 1 1 0.3166315756 0.0000000000
2 5 2 1 0.4443256576 -0.0000000000
2 5 3 1 -1.3952760924 0.0000000000
2 5 1 2 8.5383515289 -0.0000000000
2 5 2 2 -8.9147483012 -0.0000000000
2 5 3 2 9.2195702859 -0.0000000000
2 5 1 3 6.0541315214 0.0000000000
2 5 2 3 -4.2330746551 -0.0000000000
2 5 3 3 3.5579669665 0.0000000000
3 5 1 1 -0.7502191434 0.0000000000
3 5 2 1 1.3357288496 0.0000000000
3 5 3 1 3.2065340677 0.0000000000
3 5 1 2 -9.8841929821 -0.0000000000
3 5 2 2 9.4025293361 -0.0000000000
3 5 3 2 -14.3315310856 -0.0000000000
3 5 1 3 -7.1675280142 -0.0000000000
3 5 2 3 2.7046965457 0.0000000000
3 5 3 3 -7.4327399590 0.0000000000
1 6 1 1 -8.9147483018 -0.0000000000
1 6 2 1 0.3763967728 -0.0000000000
1 6 3 1 9.2195702855 -0.0000000000
1 6 1 2 -4.2330746565 -0.0000000000
1 6 2 2 -1.8210568657 0.0000000000
1 6 3 2 3.5579669668 -0.0000000000
1 6 1 3 0.4443256577 0.0000000000
1 6 2 3 -0.7609572332 -0.0000000000
1 6 3 3 -1.3952760925 0.0000000000
2 6 1 1 1.5376634283 -0.0000000000
2 6 2 1 -2.0842620952 0.0000000000
2 6 3 1 0.6407206649 -0.0000000000
2 6 1 2 -2.4853076195 0.0000000000
2 6 2 2 -8.4651158148 -0.0000000000
2 6 3 2 5.3564657163 -0.0000000000
2 6 1 3 -1.1846041932 -0.0000000000
2 6 2 3 1.6529547010 -0.0000000000
2 6 3 3 -0.0802801135 0.0000000000
3 6 1 1 9.4025293356 -0.0000000000
3 6 2 1 0.4816636465 -0.0000000000
3 6 3 1 -14.3315310847 0.0000000000
3 6 1 2 2.7046965460 -0.0000000000
3 6 2 2 4.4628314677 -0.0000000000
3 6 3 2 -7.4327399591 0.0000000000
3 6 1 3 1.3357288496 0.0000000000
3 6 2 3 -0.5855097061 0.0000000000
3 6 3 3 3.2065340676 -0.0000000000
1 7 1 1 -8.4651158148 0.0000000000
1 7 2 1 -2.4853076195 -0.0000000000
1 7 3 1 -5.3564657163 0.0000000000
1 7 1 2 -2.0842620952 -0.0000000000
1 7 2 2 1.5376634283 0.0000000000
1 7 3 2 -0.6407206649 -0.0000000000
1 7 1 3 1.6529547010 0.0000000000
1 7 2 3 -1.1846041932 -0.0000000000
1 7 3 3 0.0802801135 0.0000000000
2 7 1 1 -1.8210568657 -0.0000000000
2 7 2 1 -4.2330746565 -0.0000000000
2 7 3 1 -3.5579669668 -0.0000000000
2 7 1 2 0.3763967728 0.0000000000
2 7 2 2 -8.9147483018 -0.0000000000
2 7 3 2 -9.2195702855 -0.0000000000
2 7 1 3 -0.7609572332 -0.0000000000
2 7 2 3 0.4443256577 0.0000000000
2 7 3 3 1.3952760925 -0.0000000000
3 7 1 1 -4.4628314677 0.0000000000
3 7 2 1 -2.7046965460 -0.0000000000
3 7 3 1 -7.4327399591 0.0000000000
3 7 1 2 -0.4816636465 -0.0000000000
3 7 2 2 -9.4025293356 -0.0000000000
3 7 3 2 -14.3315310847 0.0000000000
3 7 1 3 0.5855097061 0.0000000000
3 7 2 3 -1.3357288496 -0.0000000000
3 7 3 3 3.2065340676 0.0000000000
1 8 1 1 0.1517189324 0.0000000000
1 8 2 1 -0.8919974679 0.0000000000
1 8 3 1 -1.4755562060 0.0000000000
1 8 1 2 -17.0045549566 0.0000000000
1 8 2 2 10.2861726804 -0.0000000000
1 8 3 2 8.9144326839 0.0000000000
1 8 1 3 -9.0849501957 -0.0000000000
1 8 2 3 1.7078653221 0.0000000000
1 8 3 3 9.8602909499 0.0000000000
2 8 1 1 -0.4683505079 0.0000000000
2 8 2 1 1.6529547010 0.0000000000
2 8 3 1 0.0802801135 0.0000000000
2 8 1 2 10.9504234342 -0.0000000000
2 8 2 2 -8.4651158135 0.0000000000
2 8 3 2 -5.3564657166 0.0000000000
2 8 1 3 0.5465986666 0.0000000000
2 8 2 3 -2.0842620950 -0.0000000000
2 8 3 3 -0.6407206638 0.0000000000
3 8 1 1 0.7502191434 0.0000000000
3 8 2 1 0.5855097062 0.0000000000
3 8 3 1 3.2065340676 -0.0000000000
3 8 1 2 7.1675280145 0.0000000000
3 8 2 2 -4.4628314681 0.0000000000
3 8 3 2 -7.4327399589 0.0000000000
3 8 1 3 9.8841929816 0.0000000000
3 8 2 3 -0.4816636454 0.0000000000
3 8 3 3 -14.3315310848 -0.0000000000
1 9 1 1 -8.9147483012 -0.0000000000
1 9 2 1 8.5383515289 0.0000000000
1 9 3 1 -9.2195702859 0.0000000000
1 9 1 2 0.4443256576 0.0000000000
1 9 2 2 0.3166315756 0.0000000000
1 9 3 2 1.3952760924 -0.0000000000
1 9 1 3 -4.2330746551 -0.0000000000
1 9 2 3 6.0541315214 0.0000000000
1 9 3 3 -3.5579669665 0.0000000000
2 9 1 1 7.3770848734 0.0000000000
2 9 2 1 -9.0849501953 0.0000000000
2 9 3 1 9.8602909503 -0.0000000000
2 9 1 2 0.7402785355 0.0000000000
2 9 2 2 0.1517189322 -0.0000000000
2 9 3 2 -1.4755562059 -0.0000000000
2 9 1 3 6.7183822752 0.0000000000
2 9 2 3 -17.0045549564 -0.0000000000
2 9 3 3 8.9144326835 0.0000000000
3 9 1 1 -9.4025293361 0.0000000000
3 9 2 1 9.8841929821 -0.0000000000
3 9 3 1 -14.3315310856 -0.0000000000
3 9 1 2 -1.3357288496 -0.0000000000
3 9 2 2 0.7502191434 -0.0000000000
3 9 3 2 3.2065340677 0.0000000000
3 9 1 3 -2.7046965457 0.0000000000
3 9 2 3 7.1675280142 0.0000000000
3 9 3 3 -7.4327399590 0.0000000000
1 11 2 2 0.0000000000 0.0000000000
2 11 1 1 0.0000000000 0.0000000000
3 11 1 1 0.0000000000 0.0000000000
3 11 2 2 0.0000000000 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 0.4748431914 0.0000000000
1 1 2 1 0.0156016042 0.0000000000
1 1 3 1 0.0057395966 -0.0000000000
1 1 1 2 -0.0991753077 -0.0000000000
1 1 2 2 -0.0197858084 0.0000000000
1 1 3 2 -0.0202621463 0.0000000000
1 1 1 3 -0.0240435352 0.0000000000
1 1 2 3 -0.0235914333 0.0000000000
1 1 3 3 -0.0109452986 -0.0000000000
1 1 1 4 -0.0491079588 -0.0000000000
1 1 2 4 -0.0616455851 -0.0000000000
1 1 3 4 -0.0285234345 0.0000000000
1 1 1 5 0.0191761545 -0.0000000000
1 1 2 5 -0.0008777686 -0.0000000000
1 1 3 5 0.0061748459 -0.0000000000
1 1 1 6 -0.1053954018 0.0000000000
1 1 2 6 0.0535282923 -0.0000000000
1 1 3 6 0.1042383725 0.0000000000
1 1 1 7 -0.1972722247 0.0000000000
1 1 2 7 0.0327955386 0.0000000000
1 1 3 7 -0.0755882631 0.0000000000
1 1 1 8 0.0051546117 -0.0000000000
1 1 2 8 0.0128927355 -0.0000000000
1 1 3 8 0.0140866247 -0.0000000000
1 1 1 9 -0.0241795295 -0.0000000000
1 1 2 9 -0.0089175753 -0.0000000000
1 1 3 9 0.0050797028 -0.0000000000
2 1 1 1 0.0156016042 0.0000000000
2 1 2 1 0.4568280106 -0.0000000000
2 1 3 1 0.0033137576 0.0000000000
2 1 1 2 0.0197859158 0.0000000000
2 1 2 2 0.0010003269 0.0000000000
2 1 3 2 -0.0009401865 -0.0000000000
2 1 1 3 -0.0631631574 0.0000000000
2 1 2 3 -0.0741314456 0.0000000000
2 1 3 3 -0.0170774402 0.0000000000
2 1 1 4 -0.0527471402 -0.0000000000
2 1 2 4 -0.1806156425 -0.0000000000
2 1 3 4 -0.0708137955 -0.0000000000
2 1 1 5 0.0047973939 -0.0000000000
2 1 2 5 -0.0017822326 0.0000000000
2 1 3 5 0.0127007842 -0.0000000000
2 1 1 6 0.0379724305 -0.0000000000
2 1 2 6 -0.0499355390 -0.0000000000
2 1 3 6 -0.0543165168 -0.0000000000
2 1 1 7 0.0238970937 0.0000000000
2 1 2 7 -0.0324513766 0.0000000000
2 1 3 7 0.0107048789 0.0000000000
2 1 1 8 0.0072175729 -0.0000000000
2 1 2 8 0.0122393102 0.0000000000
2 1 3 8 -0.0010028187 -0.0000000000
2 1 1 9 0.0066382866 -0.0000000000
2 1 2 9 -0.1311514113 0.0000000000
2 1 3 9 0.1174313371 0.0000000000
3 1 1 1 0.0050767032 -0.0000000000
3 1 2 1 0.0029310360 0.0000000000
3 1 3 1 0.4960072002 -0.0000000000
3 1 1 2 0.0202622583 0.0000000000
3 1 2 2 -0.0009402187 -0.0000000000
3 1 3 2 -0.0700957608 -0.0000000000
3 1 1 3 0.0093168758 -0.0000000000
3 1 2 3 0.0180177398 0.0000000000
3 1 3 3 -0.0700957608 0.0000000000
3 1 1 4 -0.0375218790 0.0000000000
3 1 2 4 -0.0868910404 -0.0000000000
3 1 3 4 -0.0712555280 0.0000000000
3 1 1 5 0.0008467420 -0.0000000000
3 1 2 5 -0.0174797820 -0.0000000000
3 1 3 5 0.0307400910 -0.0000000000
3 1 1 6 0.1039869281 0.0000000000
3 1 2 6 -0.0522337336 -0.0000000000
3 1 3 6 -0.1373924023 -0.0000000000
3 1 1 7 -0.0940107879 0.0000000000
3 1 2 7 0.0109506198 0.0000000000
3 1 3 7 -0.0712555280 -0.0000000000
3 1 1 8 -0.0147145643 -0.0000000000
3 1 2 8 0.0094731911 -0.0000000000
3 1 3 8 0.0307400910 0.0000000000
3 1 1 9 0.0067577238 -0.0000000000
3 1 2 9 0.1161721882 0.0000000000
3 1 3 9 -0.1373924023 0.0000000000
1 2 1 1 -0.0991753077 0.0000000000
1 2 2 1 0.0197858084 -0.0000000000
1 2 3 1 0.0202621463 -0.0000000000
1 2 1 2 0.4748431914 0.0000000000
1 2 2 2 -0.0156016042 -0.0000000000
1 2 3 2 -0.0057395966 -0.0000000000
1 2 1 3 -0.0240435352 0.0000000000
1 2 2 3 0.0235914333 0.0000000000
1 2 3 3 0.0109452986 -0.0000000000
1 2 1 4 0.0051546117 -0.0000000000
1 2 2 4 -0.0128927355 0.0000000000
1 2 3 4 -0.0140866247 0.0000000000
1 2 1 5 -0.0241795295 0.0000000000
1 2 2 5 0.0089175753 0.0000000000
1 2 3 5 -0.0050797028 0.0000000000
1 2 1 6 -0.1972722247 0.0000000000
1 2 2 6 -0.0327955386 0.0000000000
1 2 3 6 0.0755882631 0.0000000000
1 2 1 7 -0.1053954018 -0.0000000000
1 2 2 7 -0.0535282923 0.0000000000
1 2 3 7 -0.1042383725 0.0000000000
1 2 1 8 -0.0491079588 -0.0000000000
1 2 2 8 0.0616455851 0.0000000000
1 2 3 8 0.0285234345 -0.0000000000
1 2 1 9 0.0191761545 -0.0000000000
1 2 2 9 0.0008777686 0.0000000000
1 2 3 9 -0.0061748459 0.0000000000
2 2 1 1 -0.0197859158 -0.0000000000
2 2 2 1 0.0010003269 -0.0000000000
2 2 3 1 -0.0009401865 0.0000000000
2 2 1 2 -0.0156016042 -0.0000000000
2 2 2 2 0.4568280106 -0.0000000000
2 2 3 2 0.0033137576 -0.0000000000
2 2 1 3 0.0631631574 0.0000000000
2 2 2 3 -0.0741314456 0.0000000000
2 2 3 3 -0.0170774402 0.0000000000
2 2 1 4 -0.0072175729 0.0000000000
2 2 2 4 0.0122393102 -0.0000000000
2 2 3 4 -0.0010028187 0.0000000000
2 2 1 5 -0.0066382866 0.0000000000
2 2 2 5 -0.1311514113 -0.0000000000
2 2 3 5 0.1174313371 0.0000000000
2 2 1 6 -0.0238970937 0.0000000000
2 2 2 6 -0.0324513766 0.0000000000
2 2 3 6 0.0107048789 -0.0000000000
2 2 1 7 -0.0379724305 0.0000000000
2 2 2 7 -0.0499355390 0.0000000000
2 2 3 7 -0.0543165168 -0.0000000000
2 2 1 8 0.0527471402 0.0000000000
2 2 2 8 -0.1806156425 -0.0000000000
2 2 3 8 -0.0708137955 0.0000000000
2 2 1 9 -0.0047973939 0.0000000000
2 2 2 9 -0.0017822326 0.0000000000
2 2 3 9 0.0127007842 0.0000000000
3 2 1 1 -0.0202622583 -0.0000000000
3 2 2 1 -0.0009402187 0.0000000000
3 2 3 1 -0.0700957608 0.0000000000
3 2 1 2 -0.0050767032 -0.0000000000
3 2 2 2 0.0029310360 -0.0000000000
3 2 3 2 0.4960072002 0.0000000000
3 2 1 3 -0.0093168758 -0.0000000000
3 2 2 3 0.0180177398 0.0000000000
3 2 3 3 -0.0700957608 -0.0000000000
3 2 1 4 0.0147145643 0.0000000000
3 2 2 4 0.0094731911 0.0000000000
3 2 3 4 0.0307400910 0.0000000000
3 2 1 5 -0.0067577238 0.0000000000
3 2 2 5 0.1161721882 0.0000000000
3 2 3 5 -0.1373924023 0.0000000000
3 2 1 6 0.0940107879 0.0000000000
3 2 2 6 0.0109506198 -0.0000000000
3 2 3 6 -0.0712555280 -0.0000000000
3 2 1 7 -0.1039869281 0.0000000000
3 2 2 7 -0.0522337336 -0.0000000000
3 2 3 7 -0.1373924023 -0.0000000000
3 2 1 8 0.0375218790 -0.0000000000
3 2 2 8 -0.0868910404 0.0000000000
3 2 3 8 -0.0712555280 -0.0000000000
3 2 1 9 -0.0008467420 0.0000000000
3 2 2 9 -0.0174797820 0.0000000000
3 2 3 9 0.0307400910 -0.0000000000
1 3 1 1 -0.0240436283 -0.0000000000
1 3 2 1 -0.0631632112 -0.0000000000
1 3 3 1 0.0093168477 0.0000000000
1 3 1 2 -0.0240436283 -0.0000000000
1 3 2 2 0.0631632112 -0.0000000000
1 3 3 2 -0.0093168477 0.0000000000
1 3 1 3 0.4478204202 0.0000000000
1 3 2 3 -0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 -0.1034214799 0.0000000000
1 3 2 4 -0.0391120748 -0.0000000000
1 3 3 4 -0.0991586697 0.0000000000
1 3 1 5 -0.0982052185 0.0000000000
1 3 2 5 0.0810934564 0.0000000000
1 3 3 5 -0.0470648286 0.0000000000
1 3 1 6 0.0017601166 0.0000000000
1 3 2 6 0.0052577603 0.0000000000
1 3 3 6 0.0079117788 -0.0000000000
1 3 1 7 0.0017601166 -0.0000000000
1 3 2 7 -0.0052577603 -0.0000000000
1 3 3 7 -0.0079117788 0.0000000000
1 3 1 8 -0.1034214799 -0.0000000000
1 3 2 8 0.0391120748 0.0000000000
1 3 3 8 0.0991586697 -0.0000000000
1 3 1 9 -0.0982052185 -0.0000000000
1 3 2 9 -0.0810934564 -0.0000000000
1 3 3 9 0.0470648286 -0.0000000000
2 3 1 1 -0.0235914870 -0.0000000000
2 3 2 1 -0.0741313525 -0.0000000000
2 3 3 1 0.0180176267 -0.0000000000
2 3 1 2 0.0235914870 -0.0000000000
2 3 2 2 -0.0741313525 -0.0000000000
2 3 3 2 0.0180176267 -0.0000000000
2 3 1 3 -0.0000000000 0.0000000000
2 3 2 3 0.4838507818 -0.0000000000
2 3 3 3 -0.0066275153 -0.0000000000
2 3 1 4 -0.0546679367 -0.0000000000
2 3 2 4 -0.0519094609 0.0000000000
2 3 3 4 -0.0631148202 0.0000000000
2 3 1 5 0.0899919013 0.0000000000
2 3 2 5 -0.1315183828 0.0000000000
2 3 3 5 0.0601089166 -0.0000000000
2 3 1 6 0.0109329228 0.0000000000
2 3 2 6 0.0156338053 -0.0000000000
2 3 3 6 -0.0116979655 0.0000000000
2 3 1 7 -0.0109329228 -0.0000000000
2 3 2 7 0.0156338053 -0.0000000000
2 3 3 7 -0.0116979655 0.0000000000
2 3 1 8 0.0546679367 0.0000000000
2 3 2 8 -0.0519094609 0.0000000000
2 3 3 8 -0.0631148202 0.0000000000
2 3 1 9 -0.0899919013 -0.0000000000
2 3 2 9 -0.1315183828 0.0000000000
2 3 3 9 0.0601089166 0.0000000000
3 3 1 1 -0.0109453824 0.0000000000
3 3 2 1 -0.0170775210 -0.0000000000
3 3 3 1 -0.0700957608 -0.0000000000
3 3 1 2 0.0109453824 0.0000000000
3 3 2 2 -0.0170775210 -0.0000000000
3 3 3 2 -0.0700957608 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 -0.0058620720 -0.0000000000
3 3 3 3 0.4960072002 0.0000000000
3 3 1 4 -0.0972292042 0.0000000000
3 3 2 4 -0.0639384546 0.0000000000
3 3 3 4 -0.1373924023 -0.0000000000
3 3 1 5 -0.0564889089 0.0000000000
3 3 2 5 0.0759404207 -0.0000000000
3 3 3 5 -0.0712555280 -0.0000000000
3 3 1 6 -0.0155613062 -0.0000000000
3 3 2 6 0.0080065909 0.0000000000
3 3 3 6 0.0307400910 0.0000000000
3 3 1 7 0.0155613062 0.0000000000
3 3 2 7 0.0080065909 0.0000000000
3 3 3 7 0.0307400910 -0.0000000000
3 3 1 8 0.0972292042 -0.0000000000
3 3 2 8 -0.0639384546 0.0000000000
3 3 3 8 -0.1373924023 0.0000000000
3 3 1 9 0.0564889089 -0.0000000000
3 3 2 9 0.0759404207 0.0000000000
3 3 3 9 -0.0712555280 -0.0000000000
1 4 1 1 -0.0491086041 0.0000000000
1 4 2 1 -0.0527475128 0.0000000000
1 4 3 1 -0.0375221665 -0.0000000000
1 4 1 2 0.0051546960 0.0000000000
1 4 2 2 -0.0072176216 -0.0000000000
1 4 3 2 0.0147145216 -0.0000000000
1 4 1 3 -0.1034214799 -0.0000000000
1 4 2 3 -0.0546682558 0.0000000000
1 4 3 3 -0.0972291914 -0.0000000000
2 4 1 1 -0.0616457318 0.0000000000
2 4 2 1 -0.1806157272 0.0000000000
2 4 3 1 -0.0868913773 0.0000000000
2 4 1 2 -0.0128927425 -0.0000000000
2 4 2 2 0.0122393143 0.0000000000
2 4 3 2 0.0094730379 -0.0000000000
2 4 1 3 -0.0391120748 0.0000000000
2 4 2 3 -0.0519101015 -0.0000000000
2 4 3 3 -0.0639376259 -0.0000000000
3 4 1 1 -0.0285236134 -0.0000000000
3 4 2 1 -0.0708138988 0.0000000000
3 4 3 1 -0.0712556434 -0.0000000000
3 4 1 2 -0.0140865390 -0.0000000000
3 4 2 2 -0.0010028682 -0.0000000000
3 4 3 2 0.0307401644 -0.0000000000
3 4 1 3 -0.0991586697 -0.0000000000
3 4 2 3 -0.0631147062 -0.0000000000
3 4 3 3 -0.1373924655 0.0000000000
1 5 1 1 0.0191762028 0.0000000000
1 5 2 1 0.0047974218 0.0000000000
1 5 3 1 0.0008466306 0.0000000000
1 5 1 2 -0.0241798717 -0.0000000000
1 5 2 2 -0.0066380890 -0.0000000000
1 5 3 2 -0.0067570125 -0.0000000000
1 5 1 3 -0.0982052185 -0.0000000000
1 5 2 3 0.0899916753 -0.0000000000
1 5 3 3 -0.0564890569 -0.0000000000
2 5 1 1 -0.0008776992 0.0000000000
2 5 2 1 -0.0017821926 -0.0000000000
2 5 3 1 -0.0174796685 0.0000000000
2 5 1 2 0.0089180920 -0.0000000000
2 5 2 2 -0.1311517096 0.0000000000
2 5 3 2 0.1161717627 -0.0000000000
2 5 1 3 0.0810934564 -0.0000000000
2 5 2 3 -0.1315191128 -0.0000000000
2 5 3 3 0.0759408381 0.0000000000
3 5 1 1 0.0061747602 0.0000000000
3 5 2 1 0.0127007347 0.0000000000
3 5 3 1 0.0307401644 0.0000000000
3 5 1 2 -0.0050796041 -0.0000000000
3 5 2 2 0.1174312801 -0.0000000000
3 5 3 2 -0.1373924655 -0.0000000000
3 5 1 3 -0.0470648286 -0.0000000000
3 5 2 3 0.0601091232 0.0000000000
3 5 3 3 -0.0712556434 0.0000000000
1 6 1 1 -0.1053960204 -0.0000000000
1 6 2 1 0.0379720733 0.0000000000
1 6 3 1 0.1039862040 -0.0000000000
1 6 1 2 -0.1972726743 -0.0000000000
1 6 2 2 -0.0238968341 -0.0000000000
1 6 3 2 0.0940112234 -0.0000000000
1 6 1 3 0.0017601166 -0.0000000000
1 6 2 3 0.0109328812 -0.0000000000
1 6 3 3 -0.0155611522 0.0000000000
2 6 1 1 0.0535282543 0.0000000000
2 6 2 1 -0.0499355609 0.0000000000
2 6 3 1 -0.0522341368 0.0000000000
2 6 1 2 -0.0327950530 -0.0000000000
2 6 2 2 -0.0324516570 -0.0000000000
2 6 3 2 0.0109505393 0.0000000000
2 6 1 3 0.0052577603 -0.0000000000
2 6 2 3 0.0156338936 0.0000000000
2 6 3 3 0.0080066306 -0.0000000000
3 6 1 1 0.1042382738 -0.0000000000
3 6 2 1 -0.0543165738 0.0000000000
3 6 3 1 -0.1373924655 0.0000000000
3 6 1 2 0.0755884419 -0.0000000000
3 6 2 2 0.0107047756 0.0000000000
3 6 3 2 -0.0712556434 0.0000000000
3 6 1 3 0.0079117788 0.0000000000
3 6 2 3 -0.0116978665 -0.0000000000
3 6 3 3 0.0307401644 -0.0000000000
1 7 1 1 -0.1972726743 -0.0000000000
1 7 2 1 0.0238968341 -0.0000000000
1 7 3 1 -0.0940112234 -0.0000000000
1 7 1 2 -0.1053960204 0.0000000000
1 7 2 2 -0.0379720733 -0.0000000000
1 7 3 2 -0.1039862040 -0.0000000000
1 7 1 3 0.0017601166 0.0000000000
1 7 2 3 -0.0109328812 0.0000000000
1 7 3 3 0.0155611522 -0.0000000000
2 7 1 1 0.0327950530 -0.0000000000
2 7 2 1 -0.0324516570 -0.0000000000
2 7 3 1 0.0109505393 -0.0000000000
2 7 1 2 -0.0535282543 -0.0000000000
2 7 2 2 -0.0499355609 -0.0000000000
2 7 3 2 -0.0522341368 0.0000000000
2 7 1 3 -0.0052577603 0.0000000000
2 7 2 3 0.0156338936 0.0000000000
2 7 3 3 0.0080066306 -0.0000000000
3 7 1 1 -0.0755884419 -0.0000000000
3 7 2 1 0.0107047756 -0.0000000000
3 7 3 1 -0.0712556434 0.0000000000
3 7 1 2 -0.1042382738 -0.0000000000
3 7 2 2 -0.0543165738 0.0000000000
3 7 3 2 -0.1373924655 0.0000000000
3 7 1 3 -0.0079117788 -0.0000000000
3 7 2 3 -0.0116978665 -0.0000000000
3 7 3 3 0.0307401644 0.0000000000
1 8 1 1 0.0051546960 0.0000000000
1 8 2 1 0.0072176216 0.0000000000
1 8 3 1 -0.0147145216 0.0000000000
1 8 1 2 -0.0491086041 0.0000000000
1 8 2 2 0.0527475128 -0.0000000000
1 8 3 2 0.0375221665 0.0000000000
1 8 1 3 -0.1034214799 0.0000000000
1 8 2 3 0.0546682558 -0.0000000000
1 8 3 3 0.0972291914 0.0000000000
2 8 1 1 0.0128927425 0.0000000000
2 8 2 1 0.0122393143 -0.0000000000
2 8 3 1 0.0094730379 0.0000000000
2 8 1 2 0.0616457318 -0.0000000000
2 8 2 2 -0.1806157272 0.0000000000
2 8 3 2 -0.0868913773 -0.0000000000
2 8 1 3 0.0391120748 -0.0000000000
2 8 2 3 -0.0519101015 -0.0000000000
2 8 3 3 -0.0639376259 -0.0000000000
3 8 1 1 0.0140865390 0.0000000000
3 8 2 1 -0.0010028682 0.0000000000
3 8 3 1 0.0307401644 -0.0000000000
3 8 1 2 0.0285236134 0.0000000000
3 8 2 2 -0.0708138988 -0.0000000000
3 8 3 2 -0.0712556434 0.0000000000
3 8 1 3 0.0991586697 0.0000000000
3 8 2 3 -0.0631147062 -0.0000000000
3 8 3 3 -0.1373924655 -0.0000000000
1 9 1 1 -0.0241798717 0.0000000000
1 9 2 1 0.0066380890 0.0000000000
1 9 3 1 0.0067570125 0.0000000000
1 9 1 2 0.0191762028 0.0000000000
1 9 2 2 -0.0047974218 -0.0000000000
1 9 3 2 -0.0008466306 -0.0000000000
1 9 1 3 -0.0982052185 0.0000000000
1 9 2 3 -0.0899916753 0.0000000000
1 9 3 3 0.0564890569 0.0000000000
2 9 1 1 -0.0089180920 0.0000000000
2 9 2 1 -0.1311517096 -0.0000000000
2 9 3 1 0.1161717627 -0.0000000000
2 9 1 2 0.0008776992 -0.0000000000
2 9 2 2 -0.0017821926 -0.0000000000
2 9 3 2 -0.0174796685 -0.0000000000
2 9 1 3 -0.0810934564 0.0000000000
2 9 2 3 -0.1315191128 -0.0000000000
2 9 3 3 0.0759408381 -0.0000000000
3 9 1 1 0.0050796041 0.0000000000
3 9 2 1 0.1174312801 -0.0000000000
3 9 3 1 -0.1373924655 -0.0000000000
3 9 1 2 -0.0061747602 -0.0000000000
3 9 2 2 0.0127007347 -0.0000000000
3 9 3 2 0.0307401644 0.0000000000
3 9 1 3 0.0470648286 0.0000000000
3 9 2 3 0.0601091232 -0.0000000000
3 9 3 3 -0.0712556434 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 2.622915E-03 2.644663E-03
2.644663E-03 2.660788E-03 3.291456E-03 3.291456E-03 3.337353E-03
3.337353E-03 3.430335E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 5.756632E+02 5.804364E+02
- 5.804364E+02 5.839754E+02 7.223911E+02 7.223911E+02 7.324643E+02
- 7.324643E+02 7.528716E+02
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode1 1
- iomode2 0
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
bandpp1 6
bandpp2 1
densfor_pred1 6
densfor_pred2 2
diemac 4.00000000E+00
ecut 1.20000000E+01 Hartree
etotal1 -1.0909496078E+02
etotal2 5.1729828832E+01
fcart1 -4.4306903177E-03 7.6741807429E-03 -3.9546272814E-29
-4.4306903177E-03 -7.6741807429E-03 -0.0000000000E+00
8.8613806354E-03 1.6279782305E-19 -0.0000000000E+00
-1.7078403421E-02 -4.3669201670E-03 -1.3848354276E-02
4.7573379094E-03 1.6973791302E-02 -1.3848354276E-02
1.2321065511E-02 -1.2606871135E-02 -1.3848354276E-02
1.2321065511E-02 1.2606871135E-02 1.3848354276E-02
-1.7078403421E-02 4.3669201670E-03 1.3848354276E-02
4.7573379094E-03 -1.6973791302E-02 1.3848354276E-02
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 -1
iscf1 17
iscf2 7
istwfk1 2
istwfk2 1
ixc -1012
jdtset 1 2
kptopt1 1
kptopt2 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 9.28430008E+00
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 9
nband 24
ndtset 2
ngfft 30 30 32
ngfftdg 45 45 48
nkpt 1
- npband1 4
- npband2 1
nqpt1 0
nqpt2 1
nstep 20
nsym 6
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
paral_kgb1 1
paral_kgb2 0
pawecutdg 2.40000000E+01 Hartree
prtpot1 0
prtpot2 1
rfatpol1 1 9
rfatpol2 1 2
rfphon1 0
rfphon2 1
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 154
strten1 1.9028289102E-03 1.9028289102E-03 1.9344500253E-03
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 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
-0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-08
tolwfr1 1.00000000E-18
tolwfr2 0.00000000E+00
tolwfr_diago 1.00000000E-30
typat 1 1 1 2 2 2 2 2 2
useylm 1
wfoptalg1 114
wfoptalg2 10
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Projector augmented-wave approach to density-functional perturbation theory.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
- Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
- at the density-functional perturbation theory level.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008).
- Comment: to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.
- Strong suggestion to cite these papers.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006,
- and https://docs.abinit.org/theory/bibliography/#audouze2008
-
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [4] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [5] 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
-
- [6] 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
-
- [7] 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
-
- [8] 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
-
- [9] 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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