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.Version 9.8.1 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu10.2 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 : Thu 22 Dec 2022.
- ( at 15h29 )
- input file -> /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__beuken-9.8/tests/TestBot_MPI24/tutoparal_tdfpt_03_MPI24-tdfpt_04_MPI24/tdfpt_04.abi
- output file -> tdfpt_04_MPI24.abo
- root for input files -> tdfpt_04_MPI24i
- root for output files -> tdfpt_04_MPI24o
Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need of the present run (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 192 mpssoang = 3 mqgrid = 9226 natom = 29
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 8 n1xccc = 2501 ntypat = 3 occopt = 1
xclevel = 1
- mband = 116 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 8428
nfft = 172800 nkpt = 16
================================================================================
P This job should need less than 103.367 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 238.686 Mbytes ; DEN or POT disk file : 1.320 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.5589045315E+00 7.5589045315E+00 5.2912331721E+01 Bohr
amu 1.37327000E+02 4.78800000E+01 1.59994000E+01
chksymtnons 0
ecut 1.50000000E+01 Hartree
- fftalg 312
irdwfk 1
ixc -1012
kpt 1.25000000E-01 1.25000000E-01 5.00000000E-01
3.75000000E-01 1.25000000E-01 5.00000000E-01
-3.75000000E-01 1.25000000E-01 5.00000000E-01
-1.25000000E-01 1.25000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 5.00000000E-01
3.75000000E-01 3.75000000E-01 5.00000000E-01
-3.75000000E-01 3.75000000E-01 5.00000000E-01
-1.25000000E-01 3.75000000E-01 5.00000000E-01
1.25000000E-01 -3.75000000E-01 5.00000000E-01
3.75000000E-01 -3.75000000E-01 5.00000000E-01
-3.75000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 5.00000000E-01
1.25000000E-01 -1.25000000E-01 5.00000000E-01
3.75000000E-01 -1.25000000E-01 5.00000000E-01
-3.75000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 5.00000000E-01
kptopt 3
kptrlatt 4 0 0 0 4 0 0 0 1
kptrlen 3.02356181E+01
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 29
nband 116
ngfft 30 30 192
nkpt 16
nqpt 1
nsym 8
ntypat 3
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
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
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
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
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
optdriver 1
prtpot 1
qpt 0.00000000E+00 2.50000000E-01 0.00000000E+00
rfatpol 1 1
rfdir 0 0 1
rfphon 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 47
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
timopt -2
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
tolrde 0.00000000E+00
tolwfr 1.00000000E-18
typat 3 3 2 3 3 2 1 3 3 3 2 1 3 3 3 2 1 3 3 3
2 1 3 3 3 2 3 3 2
wtk 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 -2.2560597002E+00
2.0000000000E+00 2.0000000000E+00 -1.7358821218E+00
0.0000000000E+00 2.0000000000E+00 -1.9382320765E+00
2.0000000000E+00 0.0000000000E+00 3.4528873183E-01
0.0000000000E+00 2.0000000000E+00 -5.5854849961E-02
2.0000000000E+00 2.0000000000E+00 1.7294657512E-01
0.0000000000E+00 0.0000000000E+00 2.1069676394E+00
2.0000000000E+00 2.0000000000E+00 2.1255940918E+00
2.0000000000E+00 0.0000000000E+00 4.1033165069E+00
0.0000000000E+00 2.0000000000E+00 4.0568887933E+00
2.0000000000E+00 2.0000000000E+00 4.0843127188E+00
0.0000000000E+00 0.0000000000E+00 6.0394536283E+00
2.0000000000E+00 2.0000000000E+00 6.0414127394E+00
2.0000000000E+00 0.0000000000E+00 8.0000000001E+00
0.0000000000E+00 2.0000000000E+00 8.0000000001E+00
2.0000000000E+00 2.0000000000E+00 8.0000000001E+00
0.0000000000E+00 0.0000000000E+00 9.9605463718E+00
2.0000000000E+00 2.0000000000E+00 9.9585872607E+00
2.0000000000E+00 0.0000000000E+00 1.1896683493E+01
0.0000000000E+00 2.0000000000E+00 1.1943111207E+01
2.0000000000E+00 2.0000000000E+00 1.1915687281E+01
0.0000000000E+00 0.0000000000E+00 1.3893032361E+01
2.0000000000E+00 2.0000000000E+00 1.3874405908E+01
2.0000000000E+00 0.0000000000E+00 1.5654711268E+01
0.0000000000E+00 2.0000000000E+00 1.6055854850E+01
2.0000000000E+00 2.0000000000E+00 1.5827053425E+01
0.0000000000E+00 0.0000000000E+00 1.8256059700E+01
2.0000000000E+00 2.0000000000E+00 1.7735882122E+01
0.0000000000E+00 2.0000000000E+00 1.7938232077E+01
xcart 0.0000000000E+00 0.0000000000E+00 -4.2633349728E+00
3.7794522658E+00 3.7794522658E+00 -3.2803418091E+00
0.0000000000E+00 3.7794522658E+00 -3.6627278066E+00
3.7794522658E+00 0.0000000000E+00 6.5250113994E-01
0.0000000000E+00 3.7794522658E+00 -1.0555036962E-01
3.7794522658E+00 3.7794522658E+00 3.2682166259E-01
0.0000000000E+00 0.0000000000E+00 3.9815918094E+00
3.7794522658E+00 3.7794522658E+00 4.0167907032E+00
3.7794522658E+00 0.0000000000E+00 7.7541444346E+00
0.0000000000E+00 3.7794522658E+00 7.6664087709E+00
3.7794522658E+00 3.7794522658E+00 7.7182324795E+00
0.0000000000E+00 0.0000000000E+00 1.1412913350E+01
3.7794522658E+00 3.7794522658E+00 1.1416615533E+01
3.7794522658E+00 0.0000000000E+00 1.5117809063E+01
0.0000000000E+00 3.7794522658E+00 1.5117809063E+01
3.7794522658E+00 3.7794522658E+00 1.5117809063E+01
0.0000000000E+00 0.0000000000E+00 1.8822704777E+01
3.7794522658E+00 3.7794522658E+00 1.8819002593E+01
3.7794522658E+00 0.0000000000E+00 2.2481473692E+01
0.0000000000E+00 3.7794522658E+00 2.2569209355E+01
3.7794522658E+00 3.7794522658E+00 2.2517385647E+01
0.0000000000E+00 0.0000000000E+00 2.6254026317E+01
3.7794522658E+00 3.7794522658E+00 2.6218827423E+01
3.7794522658E+00 0.0000000000E+00 2.9583116986E+01
0.0000000000E+00 3.7794522658E+00 3.0341168496E+01
3.7794522658E+00 3.7794522658E+00 2.9908796464E+01
0.0000000000E+00 0.0000000000E+00 3.4498953099E+01
3.7794522658E+00 3.7794522658E+00 3.3515959936E+01
0.0000000000E+00 3.7794522658E+00 3.3898345933E+01
xred 0.0000000000E+00 0.0000000000E+00 -8.0573560721E-02
5.0000000000E-01 5.0000000000E-01 -6.1995790064E-02
0.0000000000E+00 5.0000000000E-01 -6.9222574162E-02
5.0000000000E-01 0.0000000000E+00 1.2331740423E-02
0.0000000000E+00 5.0000000000E-01 -1.9948160700E-03
5.0000000000E-01 5.0000000000E-01 6.1766633970E-03
0.0000000000E+00 0.0000000000E+00 7.5248844266E-02
5.0000000000E-01 5.0000000000E-01 7.5914074707E-02
5.0000000000E-01 0.0000000000E+00 1.4654701810E-01
0.0000000000E+00 5.0000000000E-01 1.4488888548E-01
5.0000000000E-01 5.0000000000E-01 1.4586831138E-01
0.0000000000E+00 0.0000000000E+00 2.1569477244E-01
5.0000000000E-01 5.0000000000E-01 2.1576474069E-01
5.0000000000E-01 0.0000000000E+00 2.8571428572E-01
0.0000000000E+00 5.0000000000E-01 2.8571428572E-01
5.0000000000E-01 5.0000000000E-01 2.8571428572E-01
0.0000000000E+00 0.0000000000E+00 3.5573379899E-01
5.0000000000E-01 5.0000000000E-01 3.5566383074E-01
5.0000000000E-01 0.0000000000E+00 4.2488155333E-01
0.0000000000E+00 5.0000000000E-01 4.2653968596E-01
5.0000000000E-01 5.0000000000E-01 4.2556026005E-01
0.0000000000E+00 0.0000000000E+00 4.9617972717E-01
5.0000000000E-01 5.0000000000E-01 4.9551449673E-01
5.0000000000E-01 0.0000000000E+00 5.5909683101E-01
0.0000000000E+00 5.0000000000E-01 5.7342338750E-01
5.0000000000E-01 5.0000000000E-01 5.6525190804E-01
0.0000000000E+00 0.0000000000E+00 6.5200213215E-01
5.0000000000E-01 5.0000000000E-01 6.3342436150E-01
0.0000000000E+00 5.0000000000E-01 6.4065114560E-01
znucl 56.00000 22.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 29, nkpt: 16, mband: 116, nsppol: 1, nspinor: 1, nspden: 1, mpw: 8428, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 2.32000000E+02, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.5589045 0.0000000 0.0000000 G(1)= 0.1322943 0.0000000 0.0000000
R(2)= 0.0000000 7.5589045 0.0000000 G(2)= 0.0000000 0.1322943 0.0000000
R(3)= 0.0000000 0.0000000 52.9123317 G(3)= 0.0000000 0.0000000 0.0188992
Unit cell volume ucvol= 3.0232539E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.2500 0.0000 ngfft= 30 30 192
ecut(hartree)= 15.000 => boxcut(ratio)= 2.08164
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__beuken-9.8/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Ba.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__beuken-9.8/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Ba.psp8
- Ba ONCVPSP-3.3.0 r_core= 2.15444 1.91218 2.15444
- 56.00000 10.00000 171108 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 25.95172195
--- l ekb(1:nproj) -->
0 6.668455 0.685657
1 5.046948 0.410312
2 2.551809 0.419281
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__beuken-9.8/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Ti.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__beuken-9.8/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Ti.psp8
- Ti ONCVPSP-3.3.0 r_core= 1.35825 1.31050 1.66360
- 22.00000 12.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 2.50000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 14.84362896
--- l ekb(1:nproj) -->
0 11.277028 1.250396
1 1.832338 -0.094357
2 -5.297893 -1.508002
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__beuken-9.8/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/O.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__beuken-9.8/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/O.psp8
- O ONCVPSP-3.3.0 r_core= 1.35509 1.45563 1.35509
- 8.00000 6.00000 171101 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 6.27558977
--- l ekb(1:nproj) -->
0 6.026028 0.816167
1 -4.798959 -1.172522
2 -1.033686
pspatm: atomic psp has been read and splines computed
7.43961143E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 3 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.250000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 8 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-18, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 370.46748614219 -1.139E+05 1.488E+01 5.280E+06
ETOT 2 220.35227677068 -1.501E+02 2.890E+00 1.401E+05
ETOT 3 213.14364148117 -7.209E+00 1.427E-01 7.862E+04
ETOT 4 201.16165867542 -1.198E+01 5.004E-02 7.466E+04
ETOT 5 198.12796788556 -3.034E+00 4.881E-03 5.154E+04
ETOT 6 197.12263749678 -1.005E+00 2.220E-03 3.330E+04
ETOT 7 196.58530266438 -5.373E-01 3.385E-03 1.762E+04
ETOT 8 196.26635946203 -3.189E-01 5.466E-04 9.669E+03
ETOT 9 196.08461280915 -1.817E-01 7.305E-04 4.692E+03
ETOT 10 195.97816412741 -1.064E-01 5.303E-04 1.500E+03
ETOT 11 195.95701562787 -2.115E-02 7.568E-05 7.347E+02
ETOT 12 195.93158039922 -2.544E-02 4.972E-05 2.980E+02
ETOT 13 195.92048298926 -1.110E-02 5.605E-05 7.107E+01
ETOT 14 195.91819993143 -2.283E-03 8.961E-06 3.318E+01
ETOT 15 195.91679465206 -1.405E-03 1.120E-05 9.090E+00
ETOT 16 195.91606955781 -7.251E-04 1.352E-06 3.567E+00
ETOT 17 195.91590951340 -1.600E-04 1.241E-06 1.436E+00
ETOT 18 195.91581634952 -9.316E-05 1.738E-07 7.667E-01
ETOT 19 195.91578729861 -2.905E-05 8.896E-08 3.785E-01
ETOT 20 195.91577349531 -1.380E-05 4.478E-08 3.225E-01
ETOT 21 195.91576735109 -6.144E-06 2.041E-08 1.753E-01
ETOT 22 195.91576370752 -3.644E-06 1.362E-08 1.019E-01
ETOT 23 195.91576145913 -2.248E-06 5.863E-09 4.506E-02
ETOT 24 195.91576052192 -9.372E-07 6.614E-09 2.329E-02
ETOT 25 195.91575979877 -7.231E-07 2.775E-09 5.465E-03
ETOT 26 195.91575958130 -2.175E-07 1.532E-09 1.721E-03
ETOT 27 195.91575950050 -8.079E-08 5.830E-10 5.804E-04
ETOT 28 195.91575948071 -1.979E-08 1.246E-10 2.207E-04
ETOT 29 195.91575946888 -1.183E-08 2.811E-11 8.511E-05
ETOT 30 195.91575946113 -7.756E-09 2.523E-11 2.825E-05
scprqt: WARNING -
nstep= 30 was not enough SCF cycles to converge;
maximum residual= 2.523E-11 exceeds tolwfr= 1.000E-18
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.754E-14; max= 25.227E-12
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.27283258E+05 eigvalue= -2.49933749E+03 local= -4.49694363E+04
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -8.98068721E+04 Hartree= 2.58277171E+04 xc= -5.67607693E+03
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= 1.40698320E+04 enl1= -1.38265041E+05
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.14035958E+05
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.56280446E+04 fr.nonlo= 6.98136416E+04 Ewald= -6.22707873E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -5.25662356E+03 frxc 2 = 4.66951854E+03
Resulting in :
2DEtotal= 0.1959157595E+03 Ha. Also 2DEtotal= 0.533113893492E+04 eV
(2DErelax= -1.1403595760E+05 Ha. 2DEnonrelax= 1.1423187336E+05 Ha)
( non-var. 2DEtotal : 1.9591663452E+02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 2 2 -0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 -0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 -0.0000000000
1 1 3 4 0.0000000000 -0.0000000000
1 1 2 5 0.0000000000 0.0000000000
1 1 3 5 0.0000000000 -0.0000000000
1 1 2 6 -0.0000000000 -0.0000000000
1 1 3 6 -0.0000000000 0.0000000000
1 1 2 7 -0.0000000000 -0.0000000000
1 1 3 7 0.0000000000 -0.0000000000
1 1 2 8 0.0000000000 0.0000000000
1 1 3 8 0.0000000000 -0.0000000000
1 1 2 9 -0.0000000000 0.0000000000
1 1 3 9 0.0000000000 0.0000000000
1 1 2 10 0.0000000000 0.0000000000
1 1 3 10 0.0000000000 -0.0000000000
1 1 2 11 -0.0000000000 -0.0000000000
1 1 3 11 0.0000000000 -0.0000000000
1 1 2 12 0.0000000000 0.0000000000
1 1 3 12 -0.0000000000 -0.0000000000
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1 27 3 28 0.0000000000 -0.0000000000
1 27 2 29 0.0000000000 0.0000000000
1 27 3 29 0.0000000000 -0.0000000000
2 27 1 1 0.0000000000 0.0000000000
2 27 3 1 0.0000000000 -0.5511584456
2 27 1 2 0.0000000000 0.0000000000
2 27 1 3 0.0000000000 0.0000000000
2 27 1 4 0.0000000000 0.0000000000
2 27 1 5 -0.0000000000 0.0000000000
2 27 1 6 0.0000000000 -0.0000000000
2 27 1 7 -0.0000000000 -0.0000000000
2 27 1 8 0.0000000000 0.0000000000
2 27 1 9 -0.0000000000 0.0000000000
2 27 1 10 -0.0000000000 0.0000000000
2 27 1 11 0.0000000000 0.0000000000
2 27 1 12 0.0000000000 0.0000000000
2 27 1 13 -0.0000000000 0.0000000000
2 27 1 14 0.0000000000 -0.0000000000
2 27 1 15 -0.0000000000 -0.0000000000
2 27 1 16 -0.0000000000 -0.0000000000
2 27 1 17 0.0000000000 -0.0000000000
2 27 1 18 -0.0000000000 -0.0000000000
2 27 1 19 0.0000000000 -0.0000000000
2 27 1 20 0.0000000000 0.0000000000
2 27 1 21 0.0000000000 0.0000000000
2 27 1 22 -0.0000000000 -0.0000000000
2 27 1 23 -0.0000000000 -0.0000000000
2 27 1 24 -0.0000000000 -0.0000000000
2 27 1 25 -0.0000000000 -0.0000000000
2 27 1 26 0.0000000000 0.0000000000
2 27 1 27 -0.0000000000 0.0000000000
2 27 3 27 -0.0000000000 -3.1341001691
2 27 1 28 0.0000000000 0.0000000000
2 27 1 29 0.0000000000 0.0000000000
3 27 1 1 0.0000000000 0.0000000000
3 27 2 1 0.0000000000 -0.5511584456
3 27 3 1 -2.4963600520 0.0000000000
3 27 1 2 0.0000000000 0.0000000000
3 27 2 2 -0.0718254843 -0.0718254843
3 27 3 2 -1.0356461526 1.0356461526
3 27 1 3 0.0000000000 -0.0000000000
3 27 2 3 0.5632220460 0.5632220460
3 27 3 3 2.3534379255 -2.3534379255
3 27 1 4 0.0000000000 0.0000000000
3 27 2 4 0.0000000000 -0.1773316919
3 27 3 4 -0.2676727599 0.0000000000
3 27 1 5 -0.0000000000 -0.0000000000
3 27 2 5 -0.0410314792 -0.0410314792
3 27 3 5 -0.6165290160 0.6165290160
3 27 1 6 0.0000000000 0.0000000000
3 27 2 6 0.1506629443 0.1506629443
3 27 3 6 1.1786333142 -1.1786333142
3 27 1 7 -0.0000000000 0.0000000000
3 27 2 7 -0.0000000000 0.0457076240
3 27 3 7 0.3618247919 0.0000000000
3 27 1 8 0.0000000000 -0.0000000000
3 27 2 8 -0.0207641291 -0.0207641291
3 27 3 8 -0.5258987227 0.5258987227
3 27 1 9 0.0000000000 0.0000000000
3 27 2 9 0.0000000000 -0.0236673058
3 27 3 9 -0.1346194001 -0.0000000000
3 27 1 10 -0.0000000000 0.0000000000
3 27 2 10 -0.0080682503 -0.0080682503
3 27 3 10 -0.1555069267 0.1555069267
3 27 1 11 -0.0000000000 0.0000000000
3 27 2 11 0.0315774550 0.0315774550
3 27 3 11 0.3247385627 -0.3247385627
3 27 1 12 0.0000000000 -0.0000000000
3 27 2 12 -0.0000000000 -0.0026011936
3 27 3 12 0.1705975463 0.0000000000
3 27 1 13 -0.0000000000 0.0000000000
3 27 2 13 0.0002064887 0.0002064887
3 27 3 13 -0.2481529352 0.2481529352
3 27 1 14 0.0000000000 0.0000000000
3 27 2 14 0.0000000000 0.0498301738
3 27 3 14 -0.2261641618 -0.0000000000
3 27 1 15 -0.0000000000 -0.0000000000
3 27 2 15 0.0151256573 0.0151256573
3 27 3 15 -0.1064218374 0.1064218374
3 27 1 16 -0.0000000000 0.0000000000
3 27 2 16 -0.0459615903 -0.0459615903
3 27 3 16 0.4386768521 -0.4386768521
3 27 1 17 0.0000000000 -0.0000000000
3 27 2 17 -0.0000000000 -0.0721208777
3 27 3 17 0.5702412110 0.0000000000
3 27 1 18 0.0000000000 0.0000000000
3 27 2 18 0.0350598818 0.0350598818
3 27 3 18 -0.6290176079 0.6290176079
3 27 1 19 -0.0000000000 -0.0000000000
3 27 2 19 0.0000000000 0.2311856247
3 27 3 19 -1.2317454584 -0.0000000000
3 27 1 20 -0.0000000000 -0.0000000000
3 27 2 20 0.1156640598 0.1156640598
3 27 3 20 -0.5198652621 0.5198652621
3 27 1 21 -0.0000000000 0.0000000000
3 27 2 21 -0.2156647230 -0.2156647230
3 27 3 21 2.2690889899 -2.2690889899
3 27 1 22 -0.0000000000 -0.0000000000
3 27 2 22 -0.0000000000 -0.3264846071
3 27 3 22 5.6790705742 0.0000000000
3 27 1 23 0.0000000000 0.0000000000
3 27 2 23 0.2371294274 0.2371294274
3 27 3 23 -1.1099121694 1.1099121694
3 27 1 24 0.0000000000 -0.0000000000
3 27 2 24 0.0000000000 1.6039328762
3 27 3 24 -14.0693845910 -0.0000000000
3 27 1 25 0.0000000000 0.0000000000
3 27 2 25 1.7566521274 1.7566521274
3 27 3 25 -0.6660460038 0.6660460038
3 27 1 26 -0.0000000000 0.0000000000
3 27 2 26 -2.4996594491 -2.4996594491
3 27 3 26 3.8149695647 -3.8149695647
3 27 1 27 -0.0000000000 0.0000000000
3 27 2 27 -0.0000000000 3.1341001691
3 27 3 27 195.9166345235 0.0000000000
3 27 1 28 -0.0000000000 0.0000000000
3 27 2 28 0.5677417354 0.5677417354
3 27 3 28 16.0862020858 -16.0862020857
3 27 1 29 0.0000000000 -0.0000000000
3 27 2 29 6.8511076023 6.8511076023
3 27 3 29 -97.1545160404 97.1545160404
1 28 2 1 0.0000000000 0.0000000000
1 28 3 1 -0.0000000000 0.0000000000
1 28 2 2 -0.0000000000 0.0000000000
1 28 3 2 -0.0000000000 0.0000000000
1 28 2 3 0.0000000000 -0.0000000000
1 28 3 3 0.0000000000 0.0000000000
1 28 2 4 -0.0000000000 0.0000000000
1 28 3 4 -0.0000000000 -0.0000000000
1 28 2 5 0.0000000000 -0.0000000000
1 28 3 5 -0.0000000000 -0.0000000000
1 28 2 6 -0.0000000000 0.0000000000
1 28 3 6 -0.0000000000 0.0000000000
1 28 2 7 0.0000000000 -0.0000000000
1 28 3 7 0.0000000000 0.0000000000
1 28 2 8 0.0000000000 0.0000000000
1 28 3 8 -0.0000000000 -0.0000000000
1 28 2 9 -0.0000000000 0.0000000000
1 28 3 9 0.0000000000 0.0000000000
1 28 2 10 -0.0000000000 -0.0000000000
1 28 3 10 -0.0000000000 0.0000000000
1 28 2 11 -0.0000000000 0.0000000000
1 28 3 11 0.0000000000 -0.0000000000
1 28 2 12 -0.0000000000 -0.0000000000
1 28 3 12 0.0000000000 -0.0000000000
1 28 2 13 -0.0000000000 0.0000000000
1 28 3 13 0.0000000000 0.0000000000
1 28 2 14 -0.0000000000 0.0000000000
1 28 3 14 -0.0000000000 -0.0000000000
1 28 2 15 -0.0000000000 0.0000000000
1 28 3 15 0.0000000000 -0.0000000000
1 28 2 16 -0.0000000000 0.0000000000
1 28 3 16 -0.0000000000 0.0000000000
1 28 2 17 0.0000000000 -0.0000000000
1 28 3 17 -0.0000000000 -0.0000000000
1 28 2 18 0.0000000000 0.0000000000
1 28 3 18 0.0000000000 -0.0000000000
1 28 2 19 -0.0000000000 0.0000000000
1 28 3 19 0.0000000000 0.0000000000
1 28 2 20 -0.0000000000 -0.0000000000
1 28 3 20 0.0000000000 -0.0000000000
1 28 2 21 -0.0000000000 -0.0000000000
1 28 3 21 0.0000000000 -0.0000000000
1 28 2 22 0.0000000000 -0.0000000000
1 28 3 22 -0.0000000000 -0.0000000000
1 28 2 23 -0.0000000000 0.0000000000
1 28 3 23 -0.0000000000 -0.0000000000
1 28 2 24 0.0000000000 -0.0000000000
1 28 3 24 -0.0000000000 -0.0000000000
1 28 2 25 0.0000000000 -0.0000000000
1 28 3 25 -0.0000000000 0.0000000000
1 28 2 26 0.0000000000 0.0000000000
1 28 3 26 0.0000000000 0.0000000000
1 28 2 27 0.0000000000 -0.0000000000
1 28 3 27 -0.0000000000 -0.0000000000
1 28 2 28 0.0000000000 0.0000000000
1 28 3 28 -0.0000000000 0.0000000000
1 28 2 29 -0.0000000000 0.0000000000
1 28 3 29 0.0000000000 -0.0000000000
2 28 1 1 0.0000000000 0.0000000000
2 28 3 1 0.0718254843 -0.0718254843
2 28 1 2 -0.0000000000 0.0000000000
2 28 1 3 0.0000000000 -0.0000000000
2 28 1 4 -0.0000000000 0.0000000000
2 28 1 5 0.0000000000 -0.0000000000
2 28 1 6 -0.0000000000 0.0000000000
2 28 1 7 0.0000000000 -0.0000000000
2 28 1 8 0.0000000000 0.0000000000
2 28 1 9 -0.0000000000 0.0000000000
2 28 1 10 -0.0000000000 -0.0000000000
2 28 1 11 -0.0000000000 0.0000000000
2 28 1 12 -0.0000000000 -0.0000000000
2 28 1 13 -0.0000000000 0.0000000000
2 28 1 14 -0.0000000000 0.0000000000
2 28 1 15 -0.0000000000 0.0000000000
2 28 1 16 -0.0000000000 0.0000000000
2 28 1 17 0.0000000000 -0.0000000000
2 28 1 18 0.0000000000 0.0000000000
2 28 1 19 -0.0000000000 0.0000000000
2 28 1 20 -0.0000000000 -0.0000000000
2 28 1 21 -0.0000000000 -0.0000000000
2 28 1 22 0.0000000000 -0.0000000000
2 28 1 23 -0.0000000000 0.0000000000
2 28 1 24 0.0000000000 -0.0000000000
2 28 1 25 0.0000000000 -0.0000000000
2 28 1 26 0.0000000000 0.0000000000
2 28 1 27 0.0000000000 -0.0000000000
2 28 3 27 0.5677417354 -0.5677417354
2 28 1 28 0.0000000000 0.0000000000
2 28 1 29 -0.0000000000 0.0000000000
3 28 1 1 0.0000000000 -0.0000000000
3 28 3 1 -1.0356461526 -1.0356461526
3 28 1 2 -0.0000000000 0.0000000000
3 28 1 3 0.0000000000 0.0000000000
3 28 1 4 -0.0000000000 -0.0000000000
3 28 1 5 -0.0000000000 -0.0000000000
3 28 1 6 -0.0000000000 0.0000000000
3 28 1 7 0.0000000000 0.0000000000
3 28 1 8 -0.0000000000 -0.0000000000
3 28 1 9 0.0000000000 0.0000000000
3 28 1 10 -0.0000000000 0.0000000000
3 28 1 11 0.0000000000 -0.0000000000
3 28 1 12 0.0000000000 -0.0000000000
3 28 1 13 0.0000000000 0.0000000000
3 28 1 14 -0.0000000000 -0.0000000000
3 28 1 15 0.0000000000 -0.0000000000
3 28 1 16 -0.0000000000 0.0000000000
3 28 1 17 -0.0000000000 -0.0000000000
3 28 1 18 0.0000000000 -0.0000000000
3 28 1 19 0.0000000000 0.0000000000
3 28 1 20 0.0000000000 -0.0000000000
3 28 1 21 0.0000000000 -0.0000000000
3 28 1 22 -0.0000000000 -0.0000000000
3 28 1 23 -0.0000000000 -0.0000000000
3 28 1 24 -0.0000000000 -0.0000000000
3 28 1 25 -0.0000000000 0.0000000000
3 28 1 26 0.0000000000 0.0000000000
3 28 1 27 0.0000000000 0.0000000000
3 28 3 27 16.0862020858 16.0862020857
3 28 1 28 -0.0000000000 0.0000000000
3 28 1 29 0.0000000000 -0.0000000000
1 29 2 1 0.0000000000 -0.0000000000
1 29 3 1 0.0000000000 0.0000000000
1 29 2 2 0.0000000000 0.0000000000
1 29 3 2 0.0000000000 -0.0000000000
1 29 2 3 -0.0000000000 0.0000000000
1 29 3 3 -0.0000000000 -0.0000000000
1 29 2 4 -0.0000000000 -0.0000000000
1 29 3 4 0.0000000000 0.0000000000
1 29 2 5 -0.0000000000 0.0000000000
1 29 3 5 -0.0000000000 -0.0000000000
1 29 2 6 -0.0000000000 -0.0000000000
1 29 3 6 0.0000000000 -0.0000000000
1 29 2 7 -0.0000000000 -0.0000000000
1 29 3 7 0.0000000000 0.0000000000
1 29 2 8 -0.0000000000 0.0000000000
1 29 3 8 -0.0000000000 0.0000000000
1 29 2 9 0.0000000000 -0.0000000000
1 29 3 9 -0.0000000000 0.0000000000
1 29 2 10 -0.0000000000 0.0000000000
1 29 3 10 -0.0000000000 0.0000000000
1 29 2 11 0.0000000000 0.0000000000
1 29 3 11 0.0000000000 0.0000000000
1 29 2 12 -0.0000000000 -0.0000000000
1 29 3 12 -0.0000000000 0.0000000000
1 29 2 13 0.0000000000 0.0000000000
1 29 3 13 0.0000000000 0.0000000000
1 29 2 14 0.0000000000 -0.0000000000
1 29 3 14 0.0000000000 0.0000000000
1 29 2 15 -0.0000000000 0.0000000000
1 29 3 15 -0.0000000000 -0.0000000000
1 29 2 16 0.0000000000 -0.0000000000
1 29 3 16 -0.0000000000 -0.0000000000
1 29 2 17 -0.0000000000 0.0000000000
1 29 3 17 -0.0000000000 -0.0000000000
1 29 2 18 -0.0000000000 -0.0000000000
1 29 3 18 0.0000000000 0.0000000000
1 29 2 19 -0.0000000000 0.0000000000
1 29 3 19 0.0000000000 0.0000000000
1 29 2 20 -0.0000000000 0.0000000000
1 29 3 20 0.0000000000 -0.0000000000
1 29 2 21 -0.0000000000 -0.0000000000
1 29 3 21 0.0000000000 0.0000000000
1 29 2 22 -0.0000000000 0.0000000000
1 29 3 22 0.0000000000 0.0000000000
1 29 2 23 0.0000000000 0.0000000000
1 29 3 23 0.0000000000 -0.0000000000
1 29 2 24 0.0000000000 -0.0000000000
1 29 3 24 -0.0000000000 -0.0000000000
1 29 2 25 -0.0000000000 0.0000000000
1 29 3 25 0.0000000000 -0.0000000000
1 29 2 26 0.0000000000 0.0000000000
1 29 3 26 0.0000000000 0.0000000000
1 29 2 27 0.0000000000 -0.0000000000
1 29 3 27 0.0000000000 0.0000000000
1 29 2 28 -0.0000000000 -0.0000000000
1 29 3 28 0.0000000000 0.0000000000
1 29 2 29 -0.0000000000 0.0000000000
1 29 3 29 -0.0000000000 0.0000000000
2 29 1 1 0.0000000000 -0.0000000000
2 29 3 1 -0.5632220460 0.5632220460
2 29 1 2 0.0000000000 0.0000000000
2 29 1 3 -0.0000000000 0.0000000000
2 29 1 4 -0.0000000000 -0.0000000000
2 29 1 5 -0.0000000000 0.0000000000
2 29 1 6 -0.0000000000 -0.0000000000
2 29 1 7 -0.0000000000 -0.0000000000
2 29 1 8 -0.0000000000 0.0000000000
2 29 1 9 0.0000000000 -0.0000000000
2 29 1 10 -0.0000000000 0.0000000000
2 29 1 11 0.0000000000 0.0000000000
2 29 1 12 -0.0000000000 -0.0000000000
2 29 1 13 0.0000000000 0.0000000000
2 29 1 14 0.0000000000 -0.0000000000
2 29 1 15 -0.0000000000 0.0000000000
2 29 1 16 0.0000000000 -0.0000000000
2 29 1 17 -0.0000000000 0.0000000000
2 29 1 18 -0.0000000000 -0.0000000000
2 29 1 19 -0.0000000000 0.0000000000
2 29 1 20 -0.0000000000 0.0000000000
2 29 1 21 -0.0000000000 -0.0000000000
2 29 1 22 -0.0000000000 0.0000000000
2 29 1 23 0.0000000000 0.0000000000
2 29 1 24 0.0000000000 -0.0000000000
2 29 1 25 -0.0000000000 0.0000000000
2 29 1 26 0.0000000000 0.0000000000
2 29 1 27 0.0000000000 -0.0000000000
2 29 3 27 6.8511076023 -6.8511076023
2 29 1 28 -0.0000000000 -0.0000000000
2 29 1 29 -0.0000000000 0.0000000000
3 29 1 1 -0.0000000000 -0.0000000000
3 29 3 1 2.3534379255 2.3534379255
3 29 1 2 0.0000000000 -0.0000000000
3 29 1 3 -0.0000000000 -0.0000000000
3 29 1 4 0.0000000000 0.0000000000
3 29 1 5 -0.0000000000 -0.0000000000
3 29 1 6 0.0000000000 -0.0000000000
3 29 1 7 0.0000000000 0.0000000000
3 29 1 8 -0.0000000000 0.0000000000
3 29 1 9 -0.0000000000 0.0000000000
3 29 1 10 -0.0000000000 0.0000000000
3 29 1 11 0.0000000000 0.0000000000
3 29 1 12 -0.0000000000 0.0000000000
3 29 1 13 0.0000000000 0.0000000000
3 29 1 14 0.0000000000 0.0000000000
3 29 1 15 -0.0000000000 -0.0000000000
3 29 1 16 -0.0000000000 -0.0000000000
3 29 1 17 -0.0000000000 -0.0000000000
3 29 1 18 0.0000000000 0.0000000000
3 29 1 19 0.0000000000 0.0000000000
3 29 1 20 0.0000000000 -0.0000000000
3 29 1 21 0.0000000000 0.0000000000
3 29 1 22 0.0000000000 0.0000000000
3 29 1 23 0.0000000000 -0.0000000000
3 29 1 24 -0.0000000000 -0.0000000000
3 29 1 25 0.0000000000 -0.0000000000
3 29 1 26 0.0000000000 0.0000000000
3 29 1 27 0.0000000000 0.0000000000
3 29 3 27 -97.1545160404 -97.1545160404
3 29 1 28 0.0000000000 0.0000000000
3 29 1 29 -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 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 2 2 -0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 -0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 -0.0000000000
1 1 3 4 0.0000000000 -0.0000000000
1 1 2 5 0.0000000000 0.0000000000
1 1 3 5 0.0000000000 -0.0000000000
1 1 2 6 -0.0000000000 -0.0000000000
1 1 3 6 -0.0000000000 0.0000000000
1 1 2 7 -0.0000000000 -0.0000000000
1 1 3 7 0.0000000000 -0.0000000000
1 1 2 8 0.0000000000 0.0000000000
1 1 3 8 0.0000000000 -0.0000000000
1 1 2 9 -0.0000000000 0.0000000000
1 1 3 9 0.0000000000 0.0000000000
1 1 2 10 0.0000000000 0.0000000000
1 1 3 10 0.0000000000 -0.0000000000
1 1 2 11 -0.0000000000 -0.0000000000
1 1 3 11 0.0000000000 -0.0000000000
1 1 2 12 0.0000000000 0.0000000000
1 1 3 12 -0.0000000000 -0.0000000000
1 1 2 13 -0.0000000000 -0.0000000000
1 1 3 13 0.0000000000 -0.0000000000
1 1 2 14 -0.0000000000 -0.0000000000
1 1 3 14 -0.0000000000 0.0000000000
1 1 2 15 0.0000000000 0.0000000000
1 1 3 15 0.0000000000 -0.0000000000
1 1 2 16 -0.0000000000 -0.0000000000
1 1 3 16 -0.0000000000 0.0000000000
1 1 2 17 0.0000000000 -0.0000000000
1 1 3 17 0.0000000000 0.0000000000
1 1 2 18 -0.0000000000 0.0000000000
1 1 3 18 -0.0000000000 0.0000000000
1 1 2 19 0.0000000000 0.0000000000
1 1 3 19 0.0000000000 0.0000000000
1 1 2 20 -0.0000000000 0.0000000000
1 1 3 20 -0.0000000000 0.0000000000
1 1 2 21 0.0000000000 0.0000000000
1 1 3 21 -0.0000000000 -0.0000000000
1 1 2 22 -0.0000000000 0.0000000000
1 1 3 22 0.0000000000 0.0000000000
1 1 2 23 0.0000000000 0.0000000000
1 1 3 23 0.0000000000 -0.0000000000
1 1 2 24 -0.0000000000 0.0000000000
1 1 3 24 0.0000000000 0.0000000000
1 1 2 25 -0.0000000000 0.0000000000
1 1 3 25 0.0000000000 0.0000000000
1 1 2 26 -0.0000000000 0.0000000000
1 1 3 26 -0.0000000000 0.0000000000
1 1 2 27 0.0000000000 -0.0000000000
1 1 3 27 0.0000000000 -0.0000000000
1 1 2 28 0.0000000000 -0.0000000000
1 1 3 28 0.0000000000 0.0000000000
1 1 2 29 0.0000000000 0.0000000000
1 1 3 29 -0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 3 1 -0.0000000000 0.0078360484
2 1 1 2 -0.0000000000 -0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 1 4 -0.0000000000 -0.0000000000
2 1 1 5 0.0000000000 0.0000000000
2 1 1 6 -0.0000000000 -0.0000000000
2 1 1 7 -0.0000000000 -0.0000000000
2 1 1 8 0.0000000000 0.0000000000
2 1 1 9 -0.0000000000 0.0000000000
2 1 1 10 0.0000000000 0.0000000000
2 1 1 11 -0.0000000000 -0.0000000000
2 1 1 12 0.0000000000 0.0000000000
2 1 1 13 -0.0000000000 -0.0000000000
2 1 1 14 -0.0000000000 -0.0000000000
2 1 1 15 0.0000000000 0.0000000000
2 1 1 16 -0.0000000000 -0.0000000000
2 1 1 17 0.0000000000 -0.0000000000
2 1 1 18 -0.0000000000 0.0000000000
2 1 1 19 0.0000000000 0.0000000000
2 1 1 20 -0.0000000000 0.0000000000
2 1 1 21 0.0000000000 0.0000000000
2 1 1 22 -0.0000000000 0.0000000000
2 1 1 23 0.0000000000 0.0000000000
2 1 1 24 -0.0000000000 0.0000000000
2 1 1 25 -0.0000000000 0.0000000000
2 1 1 26 -0.0000000000 0.0000000000
2 1 1 27 0.0000000000 -0.0000000000
2 1 3 27 0.0000000000 0.0013780365
2 1 1 28 0.0000000000 -0.0000000000
2 1 1 29 0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 -0.0000000000
3 1 2 1 -0.0000000000 -0.0078360484
3 1 3 1 0.0699773531 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0014194989 -0.0014194989
3 1 3 2 0.0057456573 -0.0057456573
3 1 1 3 0.0000000000 -0.0000000000
3 1 2 3 -0.0171295135 -0.0171295135
3 1 3 3 -0.0347015754 0.0347015754
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 -0.0040102406
3 1 3 4 -0.0050252920 0.0000000000
3 1 1 5 -0.0000000000 -0.0000000000
3 1 2 5 -0.0043920776 -0.0043920776
3 1 3 5 -0.0002378978 0.0002378978
3 1 1 6 -0.0000000000 0.0000000000
3 1 2 6 0.0062497851 0.0062497851
3 1 3 6 0.0013626279 -0.0013626279
3 1 1 7 -0.0000000000 0.0000000000
3 1 2 7 -0.0000000000 0.0008162946
3 1 3 7 0.0020284461 -0.0000000000
3 1 1 8 -0.0000000000 -0.0000000000
3 1 2 8 -0.0005928839 -0.0005928839
3 1 3 8 -0.0003964376 0.0003964376
3 1 1 9 -0.0000000000 0.0000000000
3 1 2 9 0.0000000000 -0.0005780229
3 1 3 9 -0.0004399539 0.0000000000
3 1 1 10 0.0000000000 0.0000000000
3 1 2 10 -0.0002891896 -0.0002891896
3 1 3 10 -0.0001856851 0.0001856851
3 1 1 11 -0.0000000000 0.0000000000
3 1 2 11 0.0005392167 0.0005392167
3 1 3 11 0.0008104715 -0.0008104715
3 1 1 12 0.0000000000 0.0000000000
3 1 2 12 -0.0000000000 0.0001803206
3 1 3 12 0.0002036783 -0.0000000000
3 1 1 13 -0.0000000000 -0.0000000000
3 1 2 13 -0.0000876586 -0.0000876586
3 1 3 13 -0.0002246720 0.0002246720
3 1 1 14 0.0000000000 -0.0000000000
3 1 2 14 0.0000000000 -0.0001245881
3 1 3 14 -0.0000807811 0.0000000000
3 1 1 15 0.0000000000 0.0000000000
3 1 2 15 -0.0000378180 -0.0000378180
3 1 3 15 -0.0000380117 0.0000380117
3 1 1 16 -0.0000000000 0.0000000000
3 1 2 16 0.0001149157 0.0001149157
3 1 3 16 0.0001566863 -0.0001566863
3 1 1 17 0.0000000000 0.0000000000
3 1 2 17 -0.0000000000 0.0000065036
3 1 3 17 0.0000609339 -0.0000000000
3 1 1 18 -0.0000000000 0.0000000000
3 1 2 18 -0.0000005163 -0.0000005163
3 1 3 18 -0.0000886351 0.0000886351
3 1 1 19 0.0000000000 -0.0000000000
3 1 2 19 0.0000000000 0.0000591743
3 1 3 19 -0.0000480833 0.0000000000
3 1 1 20 -0.0000000000 0.0000000000
3 1 2 20 0.0000201727 0.0000201727
3 1 3 20 -0.0000555438 0.0000555438
3 1 1 21 -0.0000000000 0.0000000000
3 1 2 21 -0.0000789517 -0.0000789517
3 1 3 21 0.0001159899 -0.0001159899
3 1 1 22 -0.0000000000 -0.0000000000
3 1 2 22 -0.0000000000 -0.0001142807
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1 28 3 9 0.0000000000 0.0000000000
1 28 2 10 -0.0000000000 -0.0000000000
1 28 3 10 -0.0000000000 0.0000000000
1 28 2 11 -0.0000000000 0.0000000000
1 28 3 11 0.0000000000 -0.0000000000
1 28 2 12 -0.0000000000 -0.0000000000
1 28 3 12 0.0000000000 -0.0000000000
1 28 2 13 -0.0000000000 0.0000000000
1 28 3 13 0.0000000000 0.0000000000
1 28 2 14 -0.0000000000 0.0000000000
1 28 3 14 -0.0000000000 -0.0000000000
1 28 2 15 -0.0000000000 0.0000000000
1 28 3 15 0.0000000000 -0.0000000000
1 28 2 16 -0.0000000000 0.0000000000
1 28 3 16 -0.0000000000 0.0000000000
1 28 2 17 0.0000000000 -0.0000000000
1 28 3 17 -0.0000000000 -0.0000000000
1 28 2 18 0.0000000000 0.0000000000
1 28 3 18 0.0000000000 -0.0000000000
1 28 2 19 -0.0000000000 0.0000000000
1 28 3 19 0.0000000000 0.0000000000
1 28 2 20 -0.0000000000 -0.0000000000
1 28 3 20 0.0000000000 -0.0000000000
1 28 2 21 -0.0000000000 -0.0000000000
1 28 3 21 0.0000000000 -0.0000000000
1 28 2 22 0.0000000000 -0.0000000000
1 28 3 22 -0.0000000000 -0.0000000000
1 28 2 23 -0.0000000000 0.0000000000
1 28 3 23 -0.0000000000 -0.0000000000
1 28 2 24 0.0000000000 -0.0000000000
1 28 3 24 -0.0000000000 -0.0000000000
1 28 2 25 0.0000000000 -0.0000000000
1 28 3 25 -0.0000000000 0.0000000000
1 28 2 26 0.0000000000 0.0000000000
1 28 3 26 0.0000000000 0.0000000000
1 28 2 27 0.0000000000 -0.0000000000
1 28 3 27 -0.0000000000 -0.0000000000
1 28 2 28 0.0000000000 0.0000000000
1 28 3 28 -0.0000000000 0.0000000000
1 28 2 29 -0.0000000000 0.0000000000
1 28 3 29 0.0000000000 -0.0000000000
2 28 1 1 0.0000000000 0.0000000000
2 28 3 1 0.0001795820 -0.0001795820
2 28 1 2 -0.0000000000 0.0000000000
2 28 1 3 0.0000000000 -0.0000000000
2 28 1 4 -0.0000000000 0.0000000000
2 28 1 5 0.0000000000 -0.0000000000
2 28 1 6 -0.0000000000 0.0000000000
2 28 1 7 0.0000000000 -0.0000000000
2 28 1 8 0.0000000000 0.0000000000
2 28 1 9 -0.0000000000 0.0000000000
2 28 1 10 -0.0000000000 -0.0000000000
2 28 1 11 -0.0000000000 0.0000000000
2 28 1 12 -0.0000000000 -0.0000000000
2 28 1 13 -0.0000000000 0.0000000000
2 28 1 14 -0.0000000000 0.0000000000
2 28 1 15 -0.0000000000 0.0000000000
2 28 1 16 -0.0000000000 0.0000000000
2 28 1 17 0.0000000000 -0.0000000000
2 28 1 18 0.0000000000 0.0000000000
2 28 1 19 -0.0000000000 0.0000000000
2 28 1 20 -0.0000000000 -0.0000000000
2 28 1 21 -0.0000000000 -0.0000000000
2 28 1 22 0.0000000000 -0.0000000000
2 28 1 23 -0.0000000000 0.0000000000
2 28 1 24 0.0000000000 -0.0000000000
2 28 1 25 0.0000000000 -0.0000000000
2 28 1 26 0.0000000000 0.0000000000
2 28 1 27 0.0000000000 -0.0000000000
2 28 3 27 0.0014194989 -0.0014194989
2 28 1 28 0.0000000000 0.0000000000
2 28 1 29 -0.0000000000 0.0000000000
3 28 1 1 0.0000000000 -0.0000000000
3 28 3 1 -0.0003699113 -0.0003699113
3 28 1 2 -0.0000000000 0.0000000000
3 28 1 3 0.0000000000 0.0000000000
3 28 1 4 -0.0000000000 -0.0000000000
3 28 1 5 -0.0000000000 -0.0000000000
3 28 1 6 -0.0000000000 0.0000000000
3 28 1 7 0.0000000000 0.0000000000
3 28 1 8 -0.0000000000 -0.0000000000
3 28 1 9 0.0000000000 0.0000000000
3 28 1 10 -0.0000000000 0.0000000000
3 28 1 11 0.0000000000 -0.0000000000
3 28 1 12 0.0000000000 -0.0000000000
3 28 1 13 0.0000000000 0.0000000000
3 28 1 14 -0.0000000000 -0.0000000000
3 28 1 15 0.0000000000 -0.0000000000
3 28 1 16 -0.0000000000 0.0000000000
3 28 1 17 -0.0000000000 -0.0000000000
3 28 1 18 0.0000000000 -0.0000000000
3 28 1 19 0.0000000000 0.0000000000
3 28 1 20 0.0000000000 -0.0000000000
3 28 1 21 0.0000000000 -0.0000000000
3 28 1 22 -0.0000000000 -0.0000000000
3 28 1 23 -0.0000000000 -0.0000000000
3 28 1 24 -0.0000000000 -0.0000000000
3 28 1 25 -0.0000000000 0.0000000000
3 28 1 26 0.0000000000 0.0000000000
3 28 1 27 0.0000000000 0.0000000000
3 28 3 27 0.0057456573 0.0057456573
3 28 1 28 -0.0000000000 0.0000000000
3 28 1 29 0.0000000000 -0.0000000000
1 29 2 1 0.0000000000 -0.0000000000
1 29 3 1 0.0000000000 0.0000000000
1 29 2 2 0.0000000000 0.0000000000
1 29 3 2 0.0000000000 -0.0000000000
1 29 2 3 -0.0000000000 0.0000000000
1 29 3 3 -0.0000000000 -0.0000000000
1 29 2 4 -0.0000000000 -0.0000000000
1 29 3 4 0.0000000000 0.0000000000
1 29 2 5 -0.0000000000 0.0000000000
1 29 3 5 -0.0000000000 -0.0000000000
1 29 2 6 -0.0000000000 -0.0000000000
1 29 3 6 0.0000000000 -0.0000000000
1 29 2 7 -0.0000000000 -0.0000000000
1 29 3 7 0.0000000000 0.0000000000
1 29 2 8 -0.0000000000 0.0000000000
1 29 3 8 -0.0000000000 0.0000000000
1 29 2 9 0.0000000000 -0.0000000000
1 29 3 9 -0.0000000000 0.0000000000
1 29 2 10 -0.0000000000 0.0000000000
1 29 3 10 -0.0000000000 0.0000000000
1 29 2 11 0.0000000000 0.0000000000
1 29 3 11 0.0000000000 0.0000000000
1 29 2 12 -0.0000000000 -0.0000000000
1 29 3 12 -0.0000000000 0.0000000000
1 29 2 13 0.0000000000 0.0000000000
1 29 3 13 0.0000000000 0.0000000000
1 29 2 14 0.0000000000 -0.0000000000
1 29 3 14 0.0000000000 0.0000000000
1 29 2 15 -0.0000000000 0.0000000000
1 29 3 15 -0.0000000000 -0.0000000000
1 29 2 16 0.0000000000 -0.0000000000
1 29 3 16 -0.0000000000 -0.0000000000
1 29 2 17 -0.0000000000 0.0000000000
1 29 3 17 -0.0000000000 -0.0000000000
1 29 2 18 -0.0000000000 -0.0000000000
1 29 3 18 0.0000000000 0.0000000000
1 29 2 19 -0.0000000000 0.0000000000
1 29 3 19 0.0000000000 0.0000000000
1 29 2 20 -0.0000000000 0.0000000000
1 29 3 20 0.0000000000 -0.0000000000
1 29 2 21 -0.0000000000 -0.0000000000
1 29 3 21 0.0000000000 0.0000000000
1 29 2 22 -0.0000000000 0.0000000000
1 29 3 22 0.0000000000 0.0000000000
1 29 2 23 0.0000000000 0.0000000000
1 29 3 23 0.0000000000 -0.0000000000
1 29 2 24 0.0000000000 -0.0000000000
1 29 3 24 -0.0000000000 -0.0000000000
1 29 2 25 -0.0000000000 0.0000000000
1 29 3 25 0.0000000000 -0.0000000000
1 29 2 26 0.0000000000 0.0000000000
1 29 3 26 0.0000000000 0.0000000000
1 29 2 27 0.0000000000 -0.0000000000
1 29 3 27 0.0000000000 0.0000000000
1 29 2 28 -0.0000000000 -0.0000000000
1 29 3 28 0.0000000000 0.0000000000
1 29 2 29 -0.0000000000 0.0000000000
1 29 3 29 -0.0000000000 0.0000000000
2 29 1 1 0.0000000000 -0.0000000000
2 29 3 1 -0.0014081985 0.0014081985
2 29 1 2 0.0000000000 0.0000000000
2 29 1 3 -0.0000000000 0.0000000000
2 29 1 4 -0.0000000000 -0.0000000000
2 29 1 5 -0.0000000000 0.0000000000
2 29 1 6 -0.0000000000 -0.0000000000
2 29 1 7 -0.0000000000 -0.0000000000
2 29 1 8 -0.0000000000 0.0000000000
2 29 1 9 0.0000000000 -0.0000000000
2 29 1 10 -0.0000000000 0.0000000000
2 29 1 11 0.0000000000 0.0000000000
2 29 1 12 -0.0000000000 -0.0000000000
2 29 1 13 0.0000000000 0.0000000000
2 29 1 14 0.0000000000 -0.0000000000
2 29 1 15 -0.0000000000 0.0000000000
2 29 1 16 0.0000000000 -0.0000000000
2 29 1 17 -0.0000000000 0.0000000000
2 29 1 18 -0.0000000000 -0.0000000000
2 29 1 19 -0.0000000000 0.0000000000
2 29 1 20 -0.0000000000 0.0000000000
2 29 1 21 -0.0000000000 -0.0000000000
2 29 1 22 -0.0000000000 0.0000000000
2 29 1 23 0.0000000000 0.0000000000
2 29 1 24 0.0000000000 -0.0000000000
2 29 1 25 -0.0000000000 0.0000000000
2 29 1 26 0.0000000000 0.0000000000
2 29 1 27 0.0000000000 -0.0000000000
2 29 3 27 0.0171295135 -0.0171295135
2 29 1 28 -0.0000000000 -0.0000000000
2 29 1 29 -0.0000000000 0.0000000000
3 29 1 1 -0.0000000000 -0.0000000000
3 29 3 1 0.0008405992 0.0008405992
3 29 1 2 0.0000000000 -0.0000000000
3 29 1 3 -0.0000000000 -0.0000000000
3 29 1 4 0.0000000000 0.0000000000
3 29 1 5 -0.0000000000 -0.0000000000
3 29 1 6 0.0000000000 -0.0000000000
3 29 1 7 0.0000000000 0.0000000000
3 29 1 8 -0.0000000000 0.0000000000
3 29 1 9 -0.0000000000 0.0000000000
3 29 1 10 -0.0000000000 0.0000000000
3 29 1 11 0.0000000000 0.0000000000
3 29 1 12 -0.0000000000 0.0000000000
3 29 1 13 0.0000000000 0.0000000000
3 29 1 14 0.0000000000 0.0000000000
3 29 1 15 -0.0000000000 -0.0000000000
3 29 1 16 -0.0000000000 -0.0000000000
3 29 1 17 -0.0000000000 -0.0000000000
3 29 1 18 0.0000000000 0.0000000000
3 29 1 19 0.0000000000 0.0000000000
3 29 1 20 0.0000000000 -0.0000000000
3 29 1 21 0.0000000000 0.0000000000
3 29 1 22 0.0000000000 0.0000000000
3 29 1 23 0.0000000000 -0.0000000000
3 29 1 24 -0.0000000000 -0.0000000000
3 29 1 25 0.0000000000 -0.0000000000
3 29 1 26 0.0000000000 0.0000000000
3 29 1 27 0.0000000000 0.0000000000
3 29 3 27 -0.0347015754 -0.0347015754
3 29 1 28 0.0000000000 0.0000000000
3 29 1 29 -0.0000000000 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.25000 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 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 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 0.000000E+00
0.000000E+00 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
1.539084E-03 1.558821E-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 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 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 0.000000E+00
- 0.000000E+00 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
- 3.377898E+02 3.421217E+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 --------
acell 7.5589045315E+00 7.5589045315E+00 5.2912331721E+01 Bohr
amu 1.37327000E+02 4.78800000E+01 1.59994000E+01
chksymtnons 0
ecut 1.50000000E+01 Hartree
etotal 1.9591575946E+02
fcart 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
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
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
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 312
irdwfk 1
ixc -1012
kpt 1.25000000E-01 1.25000000E-01 5.00000000E-01
3.75000000E-01 1.25000000E-01 5.00000000E-01
-3.75000000E-01 1.25000000E-01 5.00000000E-01
-1.25000000E-01 1.25000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 5.00000000E-01
3.75000000E-01 3.75000000E-01 5.00000000E-01
-3.75000000E-01 3.75000000E-01 5.00000000E-01
-1.25000000E-01 3.75000000E-01 5.00000000E-01
1.25000000E-01 -3.75000000E-01 5.00000000E-01
3.75000000E-01 -3.75000000E-01 5.00000000E-01
-3.75000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 5.00000000E-01
1.25000000E-01 -1.25000000E-01 5.00000000E-01
3.75000000E-01 -1.25000000E-01 5.00000000E-01
-3.75000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 5.00000000E-01
kptopt 3
kptrlatt 4 0 0 0 4 0 0 0 1
kptrlen 3.02356181E+01
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 29
nband 116
ngfft 30 30 192
nkpt 16
nqpt 1
nsym 8
ntypat 3
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
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
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
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
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
optdriver 1
prtpot 1
qpt 0.00000000E+00 2.50000000E-01 0.00000000E+00
rfatpol 1 1
rfdir 0 0 1
rfphon 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 47
strten 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
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
timopt -2
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
tolrde 0.00000000E+00
tolwfr 1.00000000E-18
typat 3 3 2 3 3 2 1 3 3 3 2 1 3 3 3 2 1 3 3 3
2 1 3 3 3 2 3 3 2
wtk 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 -2.2560597002E+00
2.0000000000E+00 2.0000000000E+00 -1.7358821218E+00
0.0000000000E+00 2.0000000000E+00 -1.9382320765E+00
2.0000000000E+00 0.0000000000E+00 3.4528873183E-01
0.0000000000E+00 2.0000000000E+00 -5.5854849961E-02
2.0000000000E+00 2.0000000000E+00 1.7294657512E-01
0.0000000000E+00 0.0000000000E+00 2.1069676394E+00
2.0000000000E+00 2.0000000000E+00 2.1255940918E+00
2.0000000000E+00 0.0000000000E+00 4.1033165069E+00
0.0000000000E+00 2.0000000000E+00 4.0568887933E+00
2.0000000000E+00 2.0000000000E+00 4.0843127188E+00
0.0000000000E+00 0.0000000000E+00 6.0394536283E+00
2.0000000000E+00 2.0000000000E+00 6.0414127394E+00
2.0000000000E+00 0.0000000000E+00 8.0000000001E+00
0.0000000000E+00 2.0000000000E+00 8.0000000001E+00
2.0000000000E+00 2.0000000000E+00 8.0000000001E+00
0.0000000000E+00 0.0000000000E+00 9.9605463718E+00
2.0000000000E+00 2.0000000000E+00 9.9585872607E+00
2.0000000000E+00 0.0000000000E+00 1.1896683493E+01
0.0000000000E+00 2.0000000000E+00 1.1943111207E+01
2.0000000000E+00 2.0000000000E+00 1.1915687281E+01
0.0000000000E+00 0.0000000000E+00 1.3893032361E+01
2.0000000000E+00 2.0000000000E+00 1.3874405908E+01
2.0000000000E+00 0.0000000000E+00 1.5654711268E+01
0.0000000000E+00 2.0000000000E+00 1.6055854850E+01
2.0000000000E+00 2.0000000000E+00 1.5827053425E+01
0.0000000000E+00 0.0000000000E+00 1.8256059700E+01
2.0000000000E+00 2.0000000000E+00 1.7735882122E+01
0.0000000000E+00 2.0000000000E+00 1.7938232077E+01
xcart 0.0000000000E+00 0.0000000000E+00 -4.2633349728E+00
3.7794522658E+00 3.7794522658E+00 -3.2803418091E+00
0.0000000000E+00 3.7794522658E+00 -3.6627278066E+00
3.7794522658E+00 0.0000000000E+00 6.5250113994E-01
0.0000000000E+00 3.7794522658E+00 -1.0555036962E-01
3.7794522658E+00 3.7794522658E+00 3.2682166259E-01
0.0000000000E+00 0.0000000000E+00 3.9815918094E+00
3.7794522658E+00 3.7794522658E+00 4.0167907032E+00
3.7794522658E+00 0.0000000000E+00 7.7541444346E+00
0.0000000000E+00 3.7794522658E+00 7.6664087709E+00
3.7794522658E+00 3.7794522658E+00 7.7182324795E+00
0.0000000000E+00 0.0000000000E+00 1.1412913350E+01
3.7794522658E+00 3.7794522658E+00 1.1416615533E+01
3.7794522658E+00 0.0000000000E+00 1.5117809063E+01
0.0000000000E+00 3.7794522658E+00 1.5117809063E+01
3.7794522658E+00 3.7794522658E+00 1.5117809063E+01
0.0000000000E+00 0.0000000000E+00 1.8822704777E+01
3.7794522658E+00 3.7794522658E+00 1.8819002593E+01
3.7794522658E+00 0.0000000000E+00 2.2481473692E+01
0.0000000000E+00 3.7794522658E+00 2.2569209355E+01
3.7794522658E+00 3.7794522658E+00 2.2517385647E+01
0.0000000000E+00 0.0000000000E+00 2.6254026317E+01
3.7794522658E+00 3.7794522658E+00 2.6218827423E+01
3.7794522658E+00 0.0000000000E+00 2.9583116986E+01
0.0000000000E+00 3.7794522658E+00 3.0341168496E+01
3.7794522658E+00 3.7794522658E+00 2.9908796464E+01
0.0000000000E+00 0.0000000000E+00 3.4498953099E+01
3.7794522658E+00 3.7794522658E+00 3.3515959936E+01
0.0000000000E+00 3.7794522658E+00 3.3898345933E+01
xred 0.0000000000E+00 0.0000000000E+00 -8.0573560721E-02
5.0000000000E-01 5.0000000000E-01 -6.1995790064E-02
0.0000000000E+00 5.0000000000E-01 -6.9222574162E-02
5.0000000000E-01 0.0000000000E+00 1.2331740423E-02
0.0000000000E+00 5.0000000000E-01 -1.9948160700E-03
5.0000000000E-01 5.0000000000E-01 6.1766633970E-03
0.0000000000E+00 0.0000000000E+00 7.5248844266E-02
5.0000000000E-01 5.0000000000E-01 7.5914074707E-02
5.0000000000E-01 0.0000000000E+00 1.4654701810E-01
0.0000000000E+00 5.0000000000E-01 1.4488888548E-01
5.0000000000E-01 5.0000000000E-01 1.4586831138E-01
0.0000000000E+00 0.0000000000E+00 2.1569477244E-01
5.0000000000E-01 5.0000000000E-01 2.1576474069E-01
5.0000000000E-01 0.0000000000E+00 2.8571428572E-01
0.0000000000E+00 5.0000000000E-01 2.8571428572E-01
5.0000000000E-01 5.0000000000E-01 2.8571428572E-01
0.0000000000E+00 0.0000000000E+00 3.5573379899E-01
5.0000000000E-01 5.0000000000E-01 3.5566383074E-01
5.0000000000E-01 0.0000000000E+00 4.2488155333E-01
0.0000000000E+00 5.0000000000E-01 4.2653968596E-01
5.0000000000E-01 5.0000000000E-01 4.2556026005E-01
0.0000000000E+00 0.0000000000E+00 4.9617972717E-01
5.0000000000E-01 5.0000000000E-01 4.9551449673E-01
5.0000000000E-01 0.0000000000E+00 5.5909683101E-01
0.0000000000E+00 5.0000000000E-01 5.7342338750E-01
5.0000000000E-01 5.0000000000E-01 5.6525190804E-01
0.0000000000E+00 0.0000000000E+00 6.5200213215E-01
5.0000000000E-01 5.0000000000E-01 6.3342436150E-01
0.0000000000E+00 5.0000000000E-01 6.4065114560E-01
znucl 56.00000 22.00000 8.00000
================================================================================
- Total cpu time (s,m,h): 5598.4 93.31 1.555
- Total wall clock time (s,m,h): 5627.0 93.78 1.563
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 24, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 233.2, wall_time = 234.5
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- nonlop(apply) 58.335 1.0 58.177 1.0 8700 -1.00 1.00 1.00
- projbd 56.928 1.0 56.954 1.0 34800 -1.00 1.00 1.00
- fourwf%(pot) 35.669 0.6 35.462 0.6 10440 -1.00 1.01 1.01
- dfpt_cgwf-O(npw) 29.323 0.5 29.383 0.5 -1 -1.00 1.00 1.00
- nonlop(forces) 14.433 0.3 14.261 0.3 11832 -1.00 1.01 1.01
- dfpt_vtorho:MPI 7.090 0.1 7.090 0.1 30 -1.00 1.00 1.00
- fourwf%(G->r) 6.692 0.1 6.702 0.1 3480 -1.00 1.00 1.00
- pspini 2.413 0.0 2.413 0.0 1 -1.00 1.00 1.00
- dfpt_vtowfk(contrib) 1.695 0.0 1.700 0.0 -1 -1.00 1.00 1.00
- fourdp 1.156 0.0 1.155 0.0 245 -1.00 1.00 1.00
- getghc-other 0.922 0.0 1.258 0.0 -1 -1.00 0.73 0.73
- dfpt_dyxc1 0.702 0.0 0.702 0.0 1 -1.00 1.00 1.00
- symrhg(no FFT) 0.281 0.0 0.280 0.0 31 -1.00 1.00 1.00
- dfpt_vtorho-kpt loop 0.258 0.0 0.258 0.0 30 -1.00 1.00 1.00
- getgh1c_setup 0.243 0.0 0.243 0.0 30 -1.00 1.00 1.00
- mkrho/= 0.240 0.0 0.240 0.0 2 -1.00 1.00 1.00
- fourwf%(den) 0.217 0.0 0.216 0.0 116 -1.00 1.00 1.00
- xc:pot/=fourdp 0.215 0.0 0.215 0.0 236 -1.00 1.00 1.00
- dfpt_vtorho (1) 0.145 0.0 0.145 0.0 30 -1.00 1.00 1.00
- mkffnl 0.144 0.0 0.144 0.0 63 -1.00 1.00 1.00
- mkcore 0.098 0.0 0.098 0.0 2 -1.00 1.00 1.00
- invars2 0.078 0.0 0.078 0.0 1 -1.00 1.00 1.00
- setsym 0.023 0.0 0.023 0.0 2 -1.00 1.00 1.00
- abinit(2) 0.017 0.0 0.017 0.0 1 -1.00 1.00 1.00
- others (115) 0.011 0.0 0.010 0.0 -1 -1.00 1.14 1.14
-<END_TIMER>
-
- subtotal 217.327 3.9 217.223 3.9 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 24, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 5598.4, wall_time = 5627.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- dfpt_vtorho:MPI 1739.413 31.1 1739.456 30.9 720 -1.00 1.00 1.00
- nonlop(apply) 939.178 16.8 936.771 16.6 139200 -1.00 1.00 1.00
- projbd 922.971 16.5 923.080 16.4 556800 -1.00 1.00 1.00
- fourwf%(pot) 577.294 10.3 574.611 10.2 167040 -1.00 1.00 1.00
- dfpt_cgwf-O(npw) 476.953 8.5 478.219 8.5 -24 -1.00 1.00 1.00
- nonlop(forces) 221.249 4.0 218.391 3.9 189312 -1.00 1.01 1.01
- fourwf%(G->r) 108.497 1.9 108.619 1.9 55680 -1.00 1.00 1.00
- pspini 57.136 1.0 57.138 1.0 24 -1.00 1.00 1.00
- dfpt_vtowfk(contrib) 30.118 0.5 30.437 0.5 -24 -1.00 0.99 0.99
- fourdp 27.741 0.5 27.723 0.5 5880 -1.00 1.00 1.00
- dfpt_dyxc1 17.012 0.3 17.013 0.3 24 -1.00 1.00 1.00
- getghc-other 15.482 0.3 20.080 0.4 -24 -1.00 0.77 0.77
- symrhg(no FFT) 6.768 0.1 6.754 0.1 744 -1.00 1.00 1.00
- mkrho/= 5.714 0.1 5.714 0.1 48 -1.00 1.00 1.00
- xc:pot/=fourdp 5.362 0.1 5.357 0.1 5664 -1.00 1.00 1.00
- dfpt_vtorho-kpt loop 4.328 0.1 4.322 0.1 720 -1.00 1.00 1.00
- getgh1c_setup 3.948 0.1 3.949 0.1 480 -1.00 1.00 1.00
- fourwf%(den) 3.471 0.1 3.460 0.1 1856 -1.00 1.00 1.00
- dfpt_vtorho (1) 3.416 0.1 3.407 0.1 720 -1.00 1.00 1.00
- mkcore 2.349 0.0 2.349 0.0 48 -1.00 1.00 1.00
- mkffnl 2.290 0.0 2.275 0.0 1008 -1.00 1.01 1.01
- invars2 1.435 0.0 1.435 0.0 24 -1.00 1.00 1.00
- setsym 0.565 0.0 0.565 0.0 48 -1.00 1.00 1.00
- abinit(2) 0.329 0.0 0.329 0.0 24 -1.00 1.00 1.00
- ctgk_rotate 0.301 0.0 0.301 0.0 28 -1.00 1.00 1.00
- kpgsph 0.098 0.0 0.072 0.0 1256 -1.00 1.36 1.36
- dfpt_vtowfk (3) 0.061 0.0 0.057 0.0 480 -1.00 1.06 1.06
- dfpt_vtowfk (1) 0.055 0.0 0.069 0.0 480 -1.00 0.80 0.80
- dfpt_scfcv (1) 0.007 0.0 0.007 0.0 24 -1.00 1.06 1.06
- others (110) 0.005 0.0 0.005 0.0 -1 -1.00 1.13 1.13
-<END_TIMER>
- subtotal 5173.548 92.4 5171.964 91.9 1.00 1.00
Partitioning of abinit
- abinit 5598.437 100.0 5627.036 100.0 24 0.99 0.99
- indefo+macroin+invars2m 1.439 0.0 1.440 0.0 24 1.00 1.00
- abinit(4) 2.423 0.0 2.451 0.0 24 0.99 0.99
- driver 5594.900 99.9 5623.468 99.9 24 0.99 0.99
- subtotal 5598.437 100.0 5627.036 100.0 0.99 0.99
Partitioning of driver
- driver 5594.900 99.9 5623.468 99.9 24 0.99 0.99
- respfn 5594.858 99.9 5623.426 99.9 24 0.99 0.99
- subtotal 5594.900 99.9 5623.468 99.9 0.99 0.99
Partitioning of respfn
- respfn 5594.858 99.9 5623.426 99.9 24 0.99 0.99
- respfn(pspini) 57.138 1.0 57.140 1.0 24 1.00 1.00
- respfn(inwffil) 3.606 0.1 3.606 0.1 24 1.00 1.00
- respfn(frozen) 76.781 1.4 76.784 1.4 24 1.00 1.00
- respfn(dfpt_dyxc1+bef.df 17.964 0.3 17.967 0.3 24 1.00 1.00
- respfn(after dfpt_loper) 2.860 0.1 2.867 0.1 24 1.00 1.00
- dfpt_loper 5435.875 97.1 5464.428 97.1 24 0.99 0.99
- subtotal 5594.314 99.9 5622.880 99.9 0.99 0.99
Partitioning of dfpt_looppert
- dfpt_loper 5435.875 97.1 5464.428 97.1 24 0.99 0.99
- dfpt_loper(inwffil) 1.689 0.0 1.689 0.0 72 1.00 1.00
- dfpt_scfcv 5420.608 96.8 5420.819 96.3 24 1.00 1.00
- dfpt_loper(outwf) 11.740 0.2 40.083 0.7 24 0.29 0.29
- (other) 1.769 0.0 1.771 0.0 -1 1.00 1.00
- subtotal 5435.875 97.1 5464.428 97.1 0.99 0.99
Partitioning of dfpt_scfcv
- dfpt_scfcv 5420.608 96.8 5420.819 96.3 24 1.00 1.00
- dfpt_vtorho 5016.444 89.6 5016.629 89.2 720 1.00 1.00
- dfpt_rhotov 11.122 0.2 11.114 0.2 744 1.00 1.00
- dfpt_scfcv-scprqt 2.126 0.0 2.111 0.0 720 1.01 1.01
- dfpt_newvtr 25.943 0.5 25.949 0.5 720 1.00 1.00
- dfpt_nselt/nstdy/nstpaw 362.717 6.5 362.726 6.4 24 1.00 1.00
- subtotal 5418.636 96.8 5418.840 96.3 1.00 1.00
Partitioning of dfpt_vtorho
- dfpt_vtorho 5016.444 89.6 5016.629 89.2 720 1.00 1.00
- dfpt_vtorho (1) 3.416 0.1 3.407 0.1 720 1.00 1.00
- dfpt_vtowfk 3254.828 58.1 3254.947 57.8 480 1.00 1.00
- dfpt_vtorho-kpt loop 4.328 0.1 4.322 0.1 720 1.00 1.00
- dfpt_vtorho:MPI 1739.413 31.1 1739.456 30.9 720 1.00 1.00
- dfpt_vtorho (4) 14.378 0.3 14.364 0.3 720 1.00 1.00
- subtotal 5016.363 89.6 5016.497 89.1 1.00 1.00
Partitioning of dfpt_vtowfk
- dfpt_vtowfk 3254.828 58.1 3254.947 57.8 480 1.00 1.00
- dfpt_cgwf 3100.024 55.4 3100.166 55.1 27840 1.00 1.00
- fourwf%dfpt_accrho%dfpt_ 108.497 1.9 108.619 1.9 55680 1.00 1.00
- corrmetalwf1%dfpt_vtowfk 16.074 0.3 15.599 0.3 27840 1.03 1.03
- dfpt_vtowfk(contrib) 30.118 0.5 30.437 0.5 -24 0.99 0.99
- subtotal 3254.828 58.1 3254.947 57.8 1.00 1.00
Partitioning of dfpt_cgwf
- dfpt_cgwf 3100.024 55.4 3100.166 55.1 27840 1.00 1.00
- dfpt_cgwf-O(npw) 476.953 8.5 478.219 8.5 -24 1.00 1.00
- getghc%dfpt_cgwf 1434.276 25.6 1434.371 25.5 139200 1.00 1.00
- getgh1c%dfpt_cgwf 134.571 2.4 134.285 2.4 27840 1.00 1.00
- projbd%dfpt_cgwf 922.971 16.5 923.080 16.4 556800 1.00 1.00
- nonlop%dfpt_cgwf !2 33.575 0.6 33.121 0.6 27840 1.01 1.01
- fourwf%dfpt_cgwf 97.677 1.7 97.090 1.7 27840 1.01 1.01
- subtotal 3100.024 55.4 3100.166 55.1 1.00 1.00
Partitioning of getghc
- getghc 1434.276 25.6 1434.371 25.5 139200 1.00 1.00
- fourwf%getghc 479.617 8.6 477.521 8.5 139200 1.00 1.00
- nonlop%getghc 939.178 16.8 936.771 16.6 139200 1.00 1.00
- getghc-other 15.482 0.3 20.080 0.4 -24 0.77 0.77
- subtotal 1434.276 25.6 1434.371 25.5 1.00 1.00
Partitioning of fourwf (upwards partitioning)
- fourwf 689.262 12.3 686.689 12.2 224576 1.00 1.00
- fourwf%getghc 479.617 8.6 477.521 8.5 139200 1.00 1.00
- fourwf%dfpt_cgwf 97.677 1.7 97.090 1.7 27840 1.01 1.01
- fourwf%dfpt_accrho%dfpt_ 108.497 1.9 108.619 1.9 55680 1.00 1.00
- fourwf%mkrho2 3.471 0.1 3.460 0.1 1856 1.00 1.00
- subtotal 689.262 12.3 686.689 12.2 1.00 1.00
Partitioning of mkrho (upwards partitioning)
- mkrho 6.224 0.1 6.225 0.1 24 1.00 1.00
- mkrho%respfn 6.224 0.1 6.225 0.1 24 1.00 1.00
- subtotal 6.224 0.1 6.225 0.1 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 27.741 0.5 27.723 0.5 5880 1.00 1.00
- fourdp%(other) 27.741 0.5 27.723 0.5 5880 1.00 1.00
- subtotal 27.741 0.5 27.723 0.5 1.00 1.00
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 1883.951 33.7 1886.132 33.5 112176 1.00 1.00
-
- mkrho :MPIrhor 2.081 0.0 2.082 0.0 24 1.00 1.00
- subtotal 2.081 0.0 2.082 0.0 1.00 1.00
Additional information
- timana(1) 0.002 0.0 0.002 0.0 24 1.07 1.07
- total timab 0.000 0.0 0.000 0.0 1632476 0.00 0.00
- fourwf 689.262 12.3 686.689 12.2 224576 1.00 1.00
- nonlop(dyfrnl) 40.357 0.7 40.351 0.7 1856 1.00 1.00
- nonlop(total) 1200.784 21.4 1195.512 21.2 330368 1.00 1.00
- fourwf%(G->r) 108.497 1.9 108.619 1.9 55680 1.00 1.00
Detailed analysis of some time consuming routines
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
(sec) (msec) (microsec)
- fourwf%(pot) 577.294 167040 3.456 345600 0.010
- fourwf%(den) 3.471 1856 1.870 172800 0.011
- fourdp 27.741 5880 4.718 172800 0.027
- nonlop(apply) 939.178 139200 6.747 243339 0.028
- nonlop(forces) 221.249 189312 1.169 243339 0.005
- nonlop(forstr) 0.000 0
- projbd 922.971 556800 1.658 973356 0.002
- xc:pot/=fourdp 5.362 5664 0.947 172800 0.005
================================================================================
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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] 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
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- [6] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [7] 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
-
- [8] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 233.2 wall= 234.5
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5598.9 wall= 5627.5
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