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- From: Jorge Iniguez <jiniguez@nist.gov>
- To: forum@abinit.org
- Subject: phonons of hexagonal systems: probable bug
- Date: Thu, 7 Aug 2003 13:35:14 -0400
Dear abinitioners,
We have found what seems to be bug in the calculation of phonons of
hexagonal systems. Input and output files go attached.
We have studied MgB2, which has 3 atoms per unit cell and space group
P6_3/mmm. At the Gamma point, this system should have four different
optical phonon frequencies, two of them being doubly degenerate. When we
try to calculate them, abinit correctly recognizes four (as opposed to
nine) irreducible perturbations:
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 3 ipert= 1
3) idir= 1 ipert= 2
4) idir= 3 ipert= 2
However, the final result is a list of frequencies...
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
8.954702E-04 1.138484E-03 1.197535E-03 2.116134E-03 3.353738E-03
3.641500E-03 4.411735E-03 4.837036E-03 5.507493E-03
Phonon frequencies in cm-1 :
- 1.965330E+02 2.498684E+02 2.628285E+02 4.644378E+02 7.360604E+02
- 7.992168E+02 9.682638E+02 1.061607E+03 1.208755E+03
... that does not show the expected degeneracies!! I could only briefly
look for the bug, but did not succeed, so I turn to the experts out there :)
Cheers,
Jorge
PS: I guess that the nonzero acoustic frequencies are to be attributed to
the problem described in the FAQ...
------------------------------------------------------------------------------
Jorge Iniguez NIST Center for Neutron Research
100 Bureau Drive, Mail Stop 8562
Gaithersburg, MD 20899-8562
Phone: 1-301-975-8367 Fax: 1-301-921-9847
E-mail address: jiniguez@nist.gov
http://www.ncnr.nist.gov/staff/jorge
------------------------------------------------------------------------------
Version 4.0.4 of ABINIT
(MPI version, prepared for a P6/Linux computer)
Copyright (C) 1998-2003 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/Infos/copyright 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/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Thu 7 Aug 2003.
- input file -> MgB2phonon.in
- output file -> MgB2phonon.outE
- root for input files -> MgB2phononi
- root for output files -> MgB2phonono
DATASET 1 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 ixc =
1
lmnmax = 2 lnmax = 2 mband = 6 mffmem =
1
mgfft = 40 mkmem = 18 mpssoang= 3 mpw =
2046
mqgrid = 1201 natom = 3 nfft = 40960 nkpt =
162
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 2501 ntype = 2 occopt =
3
================================================================================
This job should need less than 14.508 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 30.347 Mbytes ; DEN or POT disk file : 0.315 Mbytes.
================================================================================
DATASET 3 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 5 ixc = 1 lmnmax =
2
lnmax = 2 mband = 6 mffmem = 1 mgfft =
40
mkmem = 19 mkqmem = 19 mk1mem = 19 mpssoang=
3
mpw = 2046 mqgrid = 1201 natom = 3 nfft =
40960
nkpt = 162 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 2501 ntype =
2
occopt = 3
================================================================================
This job should need less than 25.867 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 30.347 Mbytes ; DEN or POT disk file : 0.315 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 5.7690981162E+00 5.7690981162E+00 6.6066862442E+00 Bohr
amu 2.43050000E+01 1.08110000E+01
ecut 3.67493260E+01 Hartree
getwfk1 0
getwfk3 1
jdtset 1 3
kpt 0.00000000E+00 0.00000000E+00 4.54545455E-02
6.66666667E-02 0.00000000E+00 4.54545455E-02
1.33333333E-01 0.00000000E+00 4.54545455E-02
2.00000000E-01 0.00000000E+00 4.54545455E-02
2.66666667E-01 0.00000000E+00 4.54545455E-02
3.33333333E-01 0.00000000E+00 4.54545455E-02
4.00000000E-01 0.00000000E+00 4.54545455E-02
4.66666667E-01 0.00000000E+00 4.54545455E-02
6.66666667E-02 6.66666667E-02 4.54545455E-02
1.33333333E-01 6.66666667E-02 4.54545455E-02
2.00000000E-01 6.66666667E-02 4.54545455E-02
2.66666667E-01 6.66666667E-02 4.54545455E-02
3.33333333E-01 6.66666667E-02 4.54545455E-02
4.00000000E-01 6.66666667E-02 4.54545455E-02
4.66666667E-01 6.66666667E-02 4.54545455E-02
1.33333333E-01 1.33333333E-01 4.54545455E-02
2.00000000E-01 1.33333333E-01 4.54545455E-02
2.66666667E-01 1.33333333E-01 4.54545455E-02
3.33333333E-01 1.33333333E-01 4.54545455E-02
4.00000000E-01 1.33333333E-01 4.54545455E-02
2.00000000E-01 2.00000000E-01 4.54545455E-02
2.66666667E-01 2.00000000E-01 4.54545455E-02
3.33333333E-01 2.00000000E-01 4.54545455E-02
4.00000000E-01 2.00000000E-01 4.54545455E-02
2.66666667E-01 2.66666667E-01 4.54545455E-02
3.33333333E-01 2.66666667E-01 4.54545455E-02
3.33333333E-01 3.33333333E-01 4.54545455E-02
0.00000000E+00 0.00000000E+00 1.36363636E-01
6.66666667E-02 0.00000000E+00 1.36363636E-01
1.33333333E-01 0.00000000E+00 1.36363636E-01
2.00000000E-01 0.00000000E+00 1.36363636E-01
2.66666667E-01 0.00000000E+00 1.36363636E-01
3.33333333E-01 0.00000000E+00 1.36363636E-01
4.00000000E-01 0.00000000E+00 1.36363636E-01
4.66666667E-01 0.00000000E+00 1.36363636E-01
6.66666667E-02 6.66666667E-02 1.36363636E-01
1.33333333E-01 6.66666667E-02 1.36363636E-01
2.00000000E-01 6.66666667E-02 1.36363636E-01
2.66666667E-01 6.66666667E-02 1.36363636E-01
3.33333333E-01 6.66666667E-02 1.36363636E-01
4.00000000E-01 6.66666667E-02 1.36363636E-01
4.66666667E-01 6.66666667E-02 1.36363636E-01
1.33333333E-01 1.33333333E-01 1.36363636E-01
2.00000000E-01 1.33333333E-01 1.36363636E-01
2.66666667E-01 1.33333333E-01 1.36363636E-01
3.33333333E-01 1.33333333E-01 1.36363636E-01
4.00000000E-01 1.33333333E-01 1.36363636E-01
2.00000000E-01 2.00000000E-01 1.36363636E-01
2.66666667E-01 2.00000000E-01 1.36363636E-01
3.33333333E-01 2.00000000E-01 1.36363636E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 7.26735487E+01
kptopt 1
kptrlatt 15 0 0 0 15 0 0 0 11
mkmem1 18
mkmem3 19
mkqmem1 18
mkqmem3 19
mk1mem1 18
mk1mem3 19
natom 3
nband 6
nbdbuf1 0
nbdbuf3 2
ndtset 2
ngfft 32 32 40
nkpt 162
nqpt1 0
nqpt3 1
nstep 100
nsym 24
ntype 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 3
optdriver1 0
optdriver3 1
prtden1 1
prtden3 0
rfatpol1 1 1
rfatpol3 1 3
rfdir1 0 0 0
rfdir3 1 1 1
rfphon1 0
rfphon3 1
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 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 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 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 -1 0 0 0 0 -1
1 0 0 -1 -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 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tolvrs1 1.00000000E-18
tolvrs3 1.00000000E-07
tsmear 3.67493260E-03 Hartree
type 1 2 2
wtk 0.00081 0.00485 0.00485 0.00485 0.00485 0.00485
0.00485 0.00485 0.00485 0.00970 0.00970 0.00970
0.00970 0.00970 0.00485 0.00485 0.00970 0.00970
0.00970 0.00970 0.00485 0.00970 0.00970 0.00485
0.00485 0.00970 0.00162 0.00081 0.00485 0.00485
0.00485 0.00485 0.00485 0.00485 0.00485 0.00485
0.00970 0.00970 0.00970 0.00970 0.00970 0.00485
0.00485 0.00970 0.00970 0.00970 0.00970 0.00485
0.00970 0.00970
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7170825379E-16 1.7625783390E+00 1.7480538914E+00
1.5264376178E+00 8.8128916952E-01 1.7480538914E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.2448157460E-16 3.3307903504E+00 3.3033431221E+00
2.8845490581E+00 1.6653951752E+00 3.3033431221E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
znucl 12.00000 5.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 5.7690981 0.0000000 0.0000000 G(1)= 0.1733373 0.1000763
0.0000000
R(2)= -2.8845491 4.9961855 0.0000000 G(2)= 0.0000000 0.2001527
0.0000000
R(3)= 0.0000000 0.0000000 6.6066862 G(3)= 0.0000000 0.0000000
0.1513618
Unit cell volume ucvol= 1.9042772E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 40
ecut(hartree)= 36.749 => boxcut(ratio)= 2.03260
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is ../Psps_for_tests/12mg.pspnc
- pspatm: opening atomic psp file ../Psps_for_tests/12mg.pspnc
Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
12.00000 2.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2.54196289048337 0.05499530377757 0.78827945413088
rchrg,fchrg,qchrg
pspatm: epsatm= -1.54393848
--- l ekb(1:nproj) -->
0 1.755924
1 0.853613
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../Psps_for_tests/5b.pspnc
- pspatm: opening atomic psp file ../Psps_for_tests/5b.pspnc
Troullier-Martins psp for element B Thu Oct 27 17:29:24 EDT 1994
5.00000 3.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 8.313 21.401 1 1.5924135 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 11.531 17.234 0 1.5924135 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.10004537463277 0.35216853368804 0.40909985967175
rchrg,fchrg,qchrg
pspatm: epsatm= 0.59609267
--- l ekb(1:nproj) -->
0 3.906219
pspatm: atomic psp has been read and splines computed
-2.81402505E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
newkpt: treating 6 bands with npw= 2016 for ikpt= 1 by node 0
newkpt: treating 6 bands with npw= 2011 for ikpt= 2 by node 0
newkpt: treating 6 bands with npw= 2003 for ikpt= 3 by node 0
newkpt: treating 6 bands with npw= 2012 for ikpt= 4 by node 0
newkpt: treating 6 bands with npw= 2011 for ikpt= 5 by node 0
newkpt: treating 6 bands with npw= 2020 for ikpt= 6 by node 0
newkpt: treating 6 bands with npw= 2022 for ikpt= 7 by node 0
newkpt: treating 6 bands with npw= 2024 for ikpt= 8 by node 0
newkpt: treating 6 bands with npw= 1998 for ikpt= 9 by node 0
newkpt: treating 6 bands with npw= 2006 for ikpt= 10 by node 0
newkpt: treating 6 bands with npw= 2010 for ikpt= 11 by node 0
newkpt: treating 6 bands with npw= 2017 for ikpt= 12 by node 0
newkpt: treating 6 bands with npw= 2023 for ikpt= 13 by node 0
newkpt: treating 6 bands with npw= 2019 for ikpt= 14 by node 0
newkpt: treating 6 bands with npw= 2024 for ikpt= 15 by node 0
newkpt: treating 6 bands with npw= 2015 for ikpt= 16 by node 0
newkpt: treating 6 bands with npw= 2021 for ikpt= 17 by node 0
newkpt: treating 6 bands with npw= 2019 for ikpt= 18 by node 0
newkpt: treating 6 bands with npw= 2028 for ikpt= 19 by node 1
newkpt: treating 6 bands with npw= 2026 for ikpt= 20 by node 1
newkpt: treating 6 bands with npw= 2024 for ikpt= 21 by node 1
newkpt: treating 6 bands with npw= 2033 for ikpt= 22 by node 1
newkpt: treating 6 bands with npw= 2037 for ikpt= 23 by node 1
newkpt: treating 6 bands with npw= 2045 for ikpt= 24 by node 1
newkpt: treating 6 bands with npw= 2042 for ikpt= 25 by node 1
newkpt: treating 6 bands with npw= 2042 for ikpt= 26 by node 1
newkpt: treating 6 bands with npw= 2031 for ikpt= 27 by node 1
newkpt: treating 6 bands with npw= 2010 for ikpt= 28 by node 1
newkpt: treating 6 bands with npw= 2011 for ikpt= 29 by node 1
newkpt: treating 6 bands with npw= 2007 for ikpt= 30 by node 1
newkpt: treating 6 bands with npw= 2017 for ikpt= 31 by node 1
newkpt: treating 6 bands with npw= 2027 for ikpt= 32 by node 1
newkpt: treating 6 bands with npw= 2023 for ikpt= 33 by node 1
newkpt: treating 6 bands with npw= 2018 for ikpt= 34 by node 1
newkpt: treating 6 bands with npw= 2024 for ikpt= 35 by node 1
newkpt: treating 6 bands with npw= 2012 for ikpt= 36 by node 1
newkpt: treating 6 bands with npw= 2013 for ikpt= 37 by node 2
newkpt: treating 6 bands with npw= 2022 for ikpt= 38 by node 2
newkpt: treating 6 bands with npw= 2024 for ikpt= 39 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 40 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 41 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 42 by node 2
newkpt: treating 6 bands with npw= 2014 for ikpt= 43 by node 2
newkpt: treating 6 bands with npw= 2019 for ikpt= 44 by node 2
newkpt: treating 6 bands with npw= 2024 for ikpt= 45 by node 2
newkpt: treating 6 bands with npw= 2028 for ikpt= 46 by node 2
newkpt: treating 6 bands with npw= 2028 for ikpt= 47 by node 2
newkpt: treating 6 bands with npw= 2026 for ikpt= 48 by node 2
newkpt: treating 6 bands with npw= 2026 for ikpt= 49 by node 2
newkpt: treating 6 bands with npw= 2034 for ikpt= 50 by node 2
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 2026.378 2026.362
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -7.0443405216044 -7.044E+00 3.949E-02 1.311E+03 0.000E+00
0.000E+00
ETOT 2 -7.1951324184785 -1.508E-01 6.898E-03 7.773E+00 0.000E+00
0.000E+00
ETOT 3 -7.1964155683502 -1.283E-03 3.397E-02 1.803E+00 0.000E+00
0.000E+00
ETOT 4 -7.1956384137781 7.772E-04 9.845E-04 1.194E+01 0.000E+00
0.000E+00
ETOT 5 -7.1959727678355 -3.344E-04 5.300E-04 5.764E+00 0.000E+00
0.000E+00
ETOT 6 -7.1965103698035 -5.376E-04 5.444E-04 6.661E-01 0.000E+00
0.000E+00
ETOT 7 -7.1966046540211 -9.428E-05 2.004E-03 7.507E-03 0.000E+00
0.000E+00
ETOT 8 -7.1966054154856 -7.615E-07 6.409E-05 1.562E-04 0.000E+00
0.000E+00
ETOT 9 -7.1966054294589 -1.397E-08 1.015E-04 1.316E-06 0.000E+00
0.000E+00
ETOT 10 -7.1966054294847 -2.581E-11 1.308E-05 1.028E-06 0.000E+00
0.000E+00
ETOT 11 -7.1966054295638 -7.914E-11 1.313E-05 3.133E-08 0.000E+00
0.000E+00
ETOT 12 -7.1966054295679 -4.026E-12 2.792E-06 8.828E-10 0.000E+00
0.000E+00
ETOT 13 -7.1966054295679 -4.086E-14 2.746E-06 1.318E-10 0.000E+00
0.000E+00
ETOT 14 -7.1966054295680 -5.151E-14 5.800E-07 3.286E-12 0.000E+00
0.000E+00
ETOT 15 -7.1966054295679 7.017E-14 5.730E-07 1.325E-14 0.000E+00
0.000E+00
ETOT 16 -7.1966054295680 -1.110E-13 2.938E-07 4.539E-15 0.000E+00
0.000E+00
ETOT 17 -7.1966054295679 9.592E-14 1.196E-07 1.749E-16 0.000E+00
0.000E+00
ETOT 18 -7.1966054295679 3.997E-14 2.403E-07 3.891E-18 0.000E+00
0.000E+00
ETOT 19 -7.1966054295679 -1.332E-14 5.949E-08 5.350E-19 0.000E+00
0.000E+00
At SCF step 19 vres2 = 5.35E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.89360605E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.89360605E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.06022441E-05 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.0901E-10; max= 5.9492E-08
0.0000 0.0000 0.0455 1 2.58412E-22 kpt; spin; max resid(k); each
band:
2.22E-23 1.59E-24 6.03E-25 5.89E-25 2.18E-23 2.58E-22
0.0667 0.0000 0.0455 1 2.66426E-11 kpt; spin; max resid(k); each
band:
2.24E-23 1.59E-24 5.29E-25 6.94E-25 2.17E-23 2.66E-11
0.1333 0.0000 0.0455 1 1.56794E-21 kpt; spin; max resid(k); each
band:
2.30E-23 1.59E-24 7.78E-25 7.72E-25 2.17E-23 1.57E-21
0.2000 0.0000 0.0455 1 2.48855E-22 kpt; spin; max resid(k); each
band:
2.33E-23 2.48E-24 1.16E-24 6.51E-25 2.14E-23 2.49E-22
0.2667 0.0000 0.0455 1 2.36683E-16 kpt; spin; max resid(k); each
band:
2.36E-23 9.67E-25 1.86E-24 5.73E-25 2.11E-23 2.37E-16
0.3333 0.0000 0.0455 1 1.08050E-12 kpt; spin; max resid(k); each
band:
1.94E-23 2.27E-24 6.40E-25 1.74E-24 1.76E-23 1.08E-12
0.4000 0.0000 0.0455 1 7.64322E-22 kpt; spin; max resid(k); each
band:
9.80E-24 1.80E-24 5.03E-25 8.42E-25 5.49E-24 7.64E-22
0.4667 0.0000 0.0455 1 6.97737E-24 kpt; spin; max resid(k); each
band:
2.67E-24 1.77E-24 4.12E-25 6.61E-25 1.94E-24 6.98E-24
0.0667 0.0667 0.0455 1 8.74822E-15 kpt; spin; max resid(k); each
band:
2.28E-23 1.60E-24 2.80E-25 2.72E-24 2.19E-23 8.75E-15
0.1333 0.0667 0.0455 1 2.51500E-22 kpt; spin; max resid(k); each
band:
2.32E-23 1.62E-24 4.61E-25 2.33E-24 2.23E-23 2.52E-22
0.2000 0.0667 0.0455 1 2.11035E-16 kpt; spin; max resid(k); each
band:
2.35E-23 7.44E-25 1.90E-24 1.99E-24 2.23E-23 2.11E-16
0.2667 0.0667 0.0455 1 3.42997E-11 kpt; spin; max resid(k); each
band:
2.20E-23 1.84E-24 1.87E-24 1.30E-24 2.13E-23 3.43E-11
0.3333 0.0667 0.0455 1 1.48705E-19 kpt; spin; max resid(k); each
band:
1.66E-23 2.12E-24 1.03E-24 1.80E-24 1.73E-23 1.49E-19
0.4000 0.0667 0.0455 1 3.47680E-22 kpt; spin; max resid(k); each
band:
8.14E-24 1.61E-24 1.47E-24 7.74E-25 2.98E-24 3.48E-22
0.4667 0.0667 0.0455 1 1.89433E-23 kpt; spin; max resid(k); each
band:
1.56E-24 2.87E-24 1.79E-24 1.46E-24 1.61E-24 1.89E-23
0.1333 0.1333 0.0455 1 4.50770E-10 kpt; spin; max resid(k); each
band:
2.39E-23 2.25E-25 1.85E-24 5.74E-24 2.29E-23 4.51E-10
0.2000 0.1333 0.0455 1 5.57154E-15 kpt; spin; max resid(k); each
band:
2.16E-23 1.76E-24 2.06E-24 1.15E-24 2.29E-23 5.57E-15
0.2667 0.1333 0.0455 1 1.82250E-22 kpt; spin; max resid(k); each
band:
2.10E-23 2.07E-24 1.69E-24 1.04E-24 2.25E-23 1.82E-22
0.3333 0.1333 0.0455 1 2.28898E-23 kpt; spin; max resid(k); each
band:
1.91E-23 1.97E-24 1.97E-24 1.82E-24 2.80E-24 2.29E-23
0.4000 0.1333 0.0455 1 2.77867E-18 kpt; spin; max resid(k); each
band:
1.20E-23 1.63E-24 3.35E-24 7.60E-25 1.61E-24 2.78E-18
0.2000 0.2000 0.0455 1 2.33905E-23 kpt; spin; max resid(k); each
band:
2.19E-23 1.36E-24 1.85E-24 1.04E-24 2.34E-23 1.36E-24
0.2667 0.2000 0.0455 1 2.34045E-23 kpt; spin; max resid(k); each
band:
2.20E-23 1.88E-24 1.90E-24 1.81E-24 1.64E-24 2.34E-23
0.3333 0.2000 0.0455 1 1.76158E-22 kpt; spin; max resid(k); each
band:
2.18E-23 1.92E-24 2.03E-24 1.83E-24 1.29E-24 1.76E-22
0.4000 0.2000 0.0455 1 1.25215E-10 kpt; spin; max resid(k); each
band:
2.55E-23 1.54E-24 7.85E-25 1.84E-24 8.09E-24 1.25E-10
0.2667 0.2667 0.0455 1 2.63041E-23 kpt; spin; max resid(k); each
band:
2.27E-23 1.08E-24 1.92E-24 1.83E-24 1.03E-24 2.63E-23
0.3333 0.2667 0.0455 1 1.27297E-19 kpt; spin; max resid(k); each
band:
2.34E-23 1.86E-24 1.54E-24 1.86E-24 9.35E-25 1.27E-19
0.3333 0.3333 0.0455 1 4.45348E-23 kpt; spin; max resid(k); each
band:
1.67E-23 8.61E-24 2.68E-25 9.29E-25 8.53E-25 4.45E-23
0.0000 0.0000 0.1364 1 1.85274E-22 kpt; spin; max resid(k); each
band:
2.15E-23 4.78E-24 6.02E-25 6.04E-25 1.95E-23 1.85E-22
0.0667 0.0000 0.1364 1 3.94432E-11 kpt; spin; max resid(k); each
band:
2.18E-23 4.78E-24 4.86E-25 6.89E-25 1.94E-23 3.94E-11
0.1333 0.0000 0.1364 1 8.35444E-22 kpt; spin; max resid(k); each
band:
2.23E-23 4.80E-24 6.15E-25 1.82E-25 1.92E-23 8.35E-22
0.2000 0.0000 0.1364 1 4.84141E-17 kpt; spin; max resid(k); each
band:
2.26E-23 4.91E-24 5.15E-25 6.89E-25 1.86E-23 4.84E-17
0.2667 0.0000 0.1364 1 8.67129E-16 kpt; spin; max resid(k); each
band:
2.00E-23 3.86E-24 4.96E-24 6.27E-25 1.45E-23 8.67E-16
0.3333 0.0000 0.1364 1 4.16253E-20 kpt; spin; max resid(k); each
band:
1.17E-23 5.02E-24 4.23E-24 7.15E-25 5.63E-24 4.16E-20
0.4000 0.0000 0.1364 1 1.58342E-23 kpt; spin; max resid(k); each
band:
5.27E-24 4.48E-24 5.92E-25 3.62E-24 4.11E-24 1.58E-23
0.4667 0.0000 0.1364 1 4.18718E-24 kpt; spin; max resid(k); each
band:
3.69E-24 4.14E-24 4.88E-25 3.17E-24 4.19E-24 6.92E-25
0.0667 0.0667 0.1364 1 4.22280E-14 kpt; spin; max resid(k); each
band:
2.23E-23 4.79E-24 2.78E-25 2.58E-24 1.94E-23 4.22E-14
0.1333 0.0667 0.1364 1 1.03616E-14 kpt; spin; max resid(k); each
band:
2.25E-23 4.83E-24 3.44E-25 2.00E-24 1.97E-23 1.04E-14
0.2000 0.0667 0.1364 1 6.17894E-14 kpt; spin; max resid(k); each
band:
2.11E-23 7.72E-24 3.90E-24 1.26E-24 1.85E-23 6.18E-14
0.2667 0.0667 0.1364 1 1.28924E-20 kpt; spin; max resid(k); each
band:
1.75E-23 4.74E-24 5.02E-24 1.00E-24 1.18E-23 1.29E-20
0.3333 0.0667 0.1364 1 3.07167E-21 kpt; spin; max resid(k); each
band:
1.02E-23 4.82E-24 2.39E-24 4.48E-24 4.60E-24 3.07E-21
0.4000 0.0667 0.1364 1 2.59621E-23 kpt; spin; max resid(k); each
band:
4.60E-24 4.23E-24 1.80E-24 3.45E-24 4.43E-24 2.60E-23
0.4667 0.0667 0.1364 1 4.46407E-24 kpt; spin; max resid(k); each
band:
3.96E-24 4.17E-24 1.79E-24 3.05E-24 4.46E-24 2.67E-24
0.1333 0.1333 0.1364 1 2.94112E-14 kpt; spin; max resid(k); each
band:
2.04E-23 4.97E-24 4.12E-24 1.09E-24 2.19E-23 2.94E-14
0.2000 0.1333 0.1364 1 2.01801E-23 kpt; spin; max resid(k); each
band:
2.02E-23 4.39E-24 8.11E-24 3.18E-24 2.00E-23 1.14E-23
0.2667 0.1333 0.1364 1 2.03315E-23 kpt; spin; max resid(k); each
band:
1.89E-23 4.64E-24 2.91E-24 4.90E-24 4.87E-24 2.03E-23
0.3333 0.1333 0.1364 1 7.70266E-19 kpt; spin; max resid(k); each
band:
1.38E-23 4.60E-24 3.17E-24 4.23E-24 4.60E-24 7.70E-19
0.4000 0.1333 0.1364 1 5.16548E-18 kpt; spin; max resid(k); each
band:
4.87E-24 3.96E-24 4.98E-24 3.30E-24 4.57E-24 5.17E-18
0.2000 0.2000 0.1364 1 2.12008E-23 kpt; spin; max resid(k); each
band:
2.07E-23 4.18E-24 2.58E-24 4.98E-24 4.38E-24 2.12E-23
0.2667 0.2000 0.1364 1 2.34537E-23 kpt; spin; max resid(k); each
band:
2.07E-23 4.40E-24 2.20E-24 4.82E-24 4.23E-24 2.35E-23
0.3333 0.2000 0.1364 1 1.06617E-18 kpt; spin; max resid(k); each
band:
1.99E-23 4.32E-24 2.49E-24 4.63E-24 4.22E-24 1.07E-18
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 3 atoms
0.000000000000 0.000000000000 0.000000000000
0.333333333333 0.666666666667 0.500000000000
0.666666666667 0.333333333333 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 1.76257833904108 1.74805389140988
3 1.52643761776975 0.88128916952054 1.74805389140988
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 5.769098116200 5.769098116200 6.606686244200 bohr
= 3.052875235540 3.052875235540 3.496107782820 angstroms
Fermi energy (hartree) = 0.28462
Eigenvalues (hartree) for nkpt= 162 k points:
kpt# 1, nband= 6, wtk= 0.00081, kpt= 0.0000 0.0000 0.0455 (reduced
coord)
-0.17350 0.16840 0.29922 0.29922 0.35370 0.52144
occupation numbers for kpt# 1
2.00000 2.00000 0.03688 0.03688 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.00485, kpt= 0.0667 0.0000 0.0455 (reduced
coord)
-0.17061 0.17124 0.28474 0.29219 0.35614 0.52008
occupation numbers for kpt# 2
2.00000 2.00000 0.98290 0.22582 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.00485, kpt= 0.1333 0.0000 0.0455 (reduced
coord)
-0.16194 0.17970 0.24804 0.27520 0.36381 0.51237
occupation numbers for kpt# 3
2.00000 2.00000 1.99990 1.85672 0.00000 0.00000
kpt# 4, nband= 6, wtk= 0.00485, kpt= 0.2000 0.0000 0.0455 (reduced
coord)
-0.14758 0.19340 0.20079 0.25508 0.37649 0.49939
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 1.99935 0.00000 0.00000
kpt# 5, nband= 6, wtk= 0.00485, kpt= 0.2667 0.0000 0.0455 (reduced
coord)
-0.12763 0.14949 0.21291 0.23628 0.39318 0.48600
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 6, nband= 6, wtk= 0.00485, kpt= 0.3333 0.0000 0.0455 (reduced
coord)
-0.10230 0.09903 0.22103 0.23650 0.41141 0.46961
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 7, nband= 6, wtk= 0.00485, kpt= 0.4000 0.0000 0.0455 (reduced
coord)
-0.07190 0.05117 0.21043 0.26249 0.41853 0.43748
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 1.99516 0.00000 0.00000
kpt# 8, nband= 6, wtk= 0.00485, kpt= 0.4667 0.0000 0.0455 (reduced
coord)
-0.03792 0.00827 0.20503 0.28392 0.39431 0.43798
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 1.09401 0.00000 0.00000
kpt# 9, nband= 6, wtk= 0.00485, kpt= 0.0667 0.0667 0.0455 (reduced
coord)
-0.16483 0.17689 0.26163 0.27744 0.36146 0.52192
occupation numbers for kpt# 9
2.00000 2.00000 1.99617 1.75177 0.00000 0.00000
kpt# 10, nband= 6, wtk= 0.00970, kpt= 0.1333 0.0667 0.0455 (reduced
coord)
-0.15331 0.18809 0.22286 0.25499 0.37229 0.51787
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 1.99937 0.00000 0.00000
kpt# 11, nband= 6, wtk= 0.00970, kpt= 0.2000 0.0667 0.0455 (reduced
coord)
-0.13616 0.17511 0.20476 0.23356 0.38787 0.50535
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 12, nband= 6, wtk= 0.00970, kpt= 0.2667 0.0667 0.0455 (reduced
coord)
-0.11352 0.12511 0.21545 0.22644 0.40701 0.48802
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 13, nband= 6, wtk= 0.00970, kpt= 0.3333 0.0667 0.0455 (reduced
coord)
-0.08563 0.07621 0.20226 0.25155 0.42565 0.44958
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 1.99975 0.00000 0.00000
kpt# 14, nband= 6, wtk= 0.00970, kpt= 0.4000 0.0667 0.0455 (reduced
coord)
-0.05309 0.03060 0.19412 0.27685 0.40663 0.44689
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 1.78438 0.00000 0.00000
kpt# 15, nband= 6, wtk= 0.00485, kpt= 0.4667 0.0667 0.0455 (reduced
coord)
-0.02460 -0.00231 0.19137 0.28994 0.38963 0.45164
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 0.38017 0.00000 0.00000
kpt# 16, nband= 6, wtk= 0.00485, kpt= 0.1333 0.1333 0.0455 (reduced
coord)
-0.13901 0.19144 0.20182 0.22336 0.38671 0.53537
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 17, nband= 6, wtk= 0.00970, kpt= 0.2000 0.1333 0.0455 (reduced
coord)
-0.11916 0.15035 0.19628 0.22134 0.40571 0.50660
occupation numbers for kpt# 17
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 18, nband= 6, wtk= 0.00970, kpt= 0.2667 0.1333 0.0455 (reduced
coord)
-0.09395 0.10386 0.17823 0.24477 0.42802 0.46412
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 1.99996 0.00000 0.00000
kpt# 19, nband= 6, wtk= 0.00970, kpt= 0.3333 0.1333 0.0455 (reduced
coord)
-0.06376 0.05774 0.16659 0.27096 0.42182 0.45416
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 1.95253 0.00000 0.00000
kpt# 20, nband= 6, wtk= 0.00970, kpt= 0.4000 0.1333 0.0455 (reduced
coord)
-0.03014 0.01577 0.16082 0.29317 0.39214 0.47673
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 0.17783 0.00000 0.00000
kpt# 21, nband= 6, wtk= 0.00485, kpt= 0.2000 0.2000 0.0455 (reduced
coord)
-0.09674 0.12281 0.15938 0.24248 0.42778 0.47079
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 1.99998 0.00000 0.00000
kpt# 22, nband= 6, wtk= 0.00970, kpt= 0.2667 0.2000 0.0455 (reduced
coord)
-0.06919 0.08547 0.13636 0.26769 0.43283 0.45300
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 1.98022 0.00000 0.00000
kpt# 23, nband= 6, wtk= 0.00970, kpt= 0.3333 0.2000 0.0455 (reduced
coord)
-0.03720 0.04395 0.12534 0.29400 0.39810 0.47950
occupation numbers for kpt# 23
2.00000 2.00000 2.00000 0.14431 0.00000 0.00000
kpt# 24, nband= 6, wtk= 0.00485, kpt= 0.4000 0.2000 0.0455 (reduced
coord)
-0.00954 0.01271 0.12196 0.30890 0.38022 0.50072
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 0.00270 0.00000 0.00000
kpt# 25, nband= 6, wtk= 0.00485, kpt= 0.2667 0.2667 0.0455 (reduced
coord)
-0.03972 0.06488 0.10166 0.29403 0.40126 0.47855
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 0.14335 0.00000 0.00000
kpt# 26, nband= 6, wtk= 0.00970, kpt= 0.3333 0.2667 0.0455 (reduced
coord)
-0.00725 0.03404 0.08662 0.31962 0.37283 0.50271
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 0.00015 0.00000 0.00000
kpt# 27, nband= 6, wtk= 0.00162, kpt= 0.3333 0.3333 0.0455 (reduced
coord)
0.02042 0.02042 0.06612 0.34638 0.34638 0.51991
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000
kpt# 28, nband= 6, wtk= 0.00081, kpt= 0.0000 0.0000 0.1364 (reduced
coord)
-0.16816 0.13328 0.30121 0.30121 0.40084 0.52316
occupation numbers for kpt# 28
2.00000 2.00000 0.02164 0.02164 0.00000 0.00000
kpt# 29, nband= 6, wtk= 0.00485, kpt= 0.0667 0.0000 0.1364 (reduced
coord)
-0.16528 0.13620 0.28690 0.29413 0.40298 0.52237
occupation numbers for kpt# 29
2.00000 2.00000 0.69846 0.13967 0.00000 0.00000
kpt# 30, nband= 6, wtk= 0.00485, kpt= 0.1333 0.0000 0.1364 (reduced
coord)
-0.15668 0.14490 0.25064 0.27704 0.40978 0.51576
occupation numbers for kpt# 30
2.00000 2.00000 1.99981 1.77411 0.00000 0.00000
kpt# 31, nband= 6, wtk= 0.00485, kpt= 0.2000 0.0000 0.1364 (reduced
coord)
-0.14242 0.15914 0.20368 0.25682 0.42080 0.50296
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 1.99896 0.00000 0.00000
kpt# 32, nband= 6, wtk= 0.00485, kpt= 0.2667 0.0000 0.1364 (reduced
coord)
-0.12261 0.15233 0.17972 0.23793 0.43277 0.48259
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 1.99999 0.00000 0.00000
kpt# 33, nband= 6, wtk= 0.00485, kpt= 0.3333 0.0000 0.1364 (reduced
coord)
-0.09744 0.10253 0.20388 0.22262 0.42450 0.46012
occupation numbers for kpt# 33
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 34, nband= 6, wtk= 0.00485, kpt= 0.4000 0.0000 0.1364 (reduced
coord)
-0.06726 0.05502 0.21199 0.23122 0.38602 0.45789
occupation numbers for kpt# 34
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 35, nband= 6, wtk= 0.00485, kpt= 0.4667 0.0000 0.1364 (reduced
coord)
-0.03351 0.01242 0.20656 0.25470 0.35450 0.45605
occupation numbers for kpt# 35
2.00000 2.00000 2.00000 1.99942 0.00000 0.00000
kpt# 36, nband= 6, wtk= 0.00485, kpt= 0.0667 0.0667 0.1364 (reduced
coord)
-0.15954 0.14201 0.26399 0.27949 0.40771 0.52496
occupation numbers for kpt# 36
2.00000 2.00000 1.99273 1.60267 0.00000 0.00000
kpt# 37, nband= 6, wtk= 0.00970, kpt= 0.1333 0.0667 0.1364 (reduced
coord)
-0.14811 0.15352 0.22562 0.25711 0.41757 0.52091
occupation numbers for kpt# 37
2.00000 2.00000 2.00000 1.99888 0.00000 0.00000
kpt# 38, nband= 6, wtk= 0.00970, kpt= 0.2000 0.0667 0.1364 (reduced
coord)
-0.13107 0.16955 0.17943 0.23564 0.43127 0.49994
occupation numbers for kpt# 38
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 39, nband= 6, wtk= 0.00970, kpt= 0.2667 0.0667 0.1364 (reduced
coord)
-0.10858 0.12837 0.19301 0.21784 0.44039 0.46606
occupation numbers for kpt# 39
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 40, nband= 6, wtk= 0.00970, kpt= 0.3333 0.0667 0.1364 (reduced
coord)
-0.08089 0.07988 0.20384 0.21988 0.40732 0.46730
occupation numbers for kpt# 40
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 41, nband= 6, wtk= 0.00970, kpt= 0.4000 0.0667 0.1364 (reduced
coord)
-0.04857 0.03459 0.19593 0.24658 0.36875 0.46989
occupation numbers for kpt# 41
2.00000 2.00000 2.00000 1.99994 0.00000 0.00000
kpt# 42, nband= 6, wtk= 0.00485, kpt= 0.4667 0.0667 0.1364 (reduced
coord)
-0.02030 0.00193 0.19320 0.26119 0.34992 0.46958
occupation numbers for kpt# 42
2.00000 2.00000 2.00000 1.99660 0.00000 0.00000
kpt# 43, nband= 6, wtk= 0.00485, kpt= 0.1333 0.1333 0.1364 (reduced
coord)
-0.13390 0.16763 0.19437 0.22591 0.43132 0.51368
occupation numbers for kpt# 43
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 44, nband= 6, wtk= 0.00970, kpt= 0.2000 0.1333 0.1364 (reduced
coord)
-0.11419 0.15345 0.18609 0.20077 0.44873 0.47380
occupation numbers for kpt# 44
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 45, nband= 6, wtk= 0.00970, kpt= 0.2667 0.1333 0.1364 (reduced
coord)
-0.08915 0.10732 0.18022 0.21285 0.42799 0.47230
occupation numbers for kpt# 45
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 46, nband= 6, wtk= 0.00970, kpt= 0.3333 0.1333 0.1364 (reduced
coord)
-0.05917 0.06153 0.16892 0.23987 0.38666 0.49266
occupation numbers for kpt# 46
2.00000 2.00000 2.00000 1.99999 0.00000 0.00000
kpt# 47, nband= 6, wtk= 0.00970, kpt= 0.4000 0.1333 0.1364 (reduced
coord)
-0.02578 0.01985 0.16322 0.26372 0.35515 0.50291
occupation numbers for kpt# 47
2.00000 2.00000 2.00000 1.99324 0.00000 0.00000
kpt# 48, nband= 6, wtk= 0.00485, kpt= 0.2000 0.2000 0.1364 (reduced
coord)
-0.09192 0.12622 0.16158 0.21041 0.43750 0.47089
occupation numbers for kpt# 48
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 49, nband= 6, wtk= 0.00970, kpt= 0.2667 0.2000 0.1364 (reduced
coord)
-0.06457 0.08908 0.13907 0.23616 0.39984 0.49510
occupation numbers for kpt# 49
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
kpt# 50, nband= 6, wtk= 0.00970, kpt= 0.3333 0.2000 0.1364 (reduced
coord)
-0.03279 0.04782 0.12822 0.26354 0.36454 0.52042
occupation numbers for kpt# 50
2.00000 2.00000 2.00000 1.99356 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 1.1497E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
, next min= 1.2471E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0250
,Max el dens= 1.3413E-01 el/bohr^3 at reduced coord. 0.4375 0.8438 0.5000
, next max= 1.3413E-01 el/bohr^3 at reduced coord. 0.4063 0.8438 0.5000
Eight components of total free energy (hartree) are
kinetic= 4.46651307097575E+00 Hartree= 9.64078904127403E-01
xc=-3.40341671807025E+00 loc psp=-2.82737133761348E+00
nl psp = 8.81882611169169E-01 pspcore=-1.47773920185348E-02
-kT*entropy =-7.79664418521020E-04 (internal energy=-7.19582576514936E+00 )
Ewald =-7.26273490371942E+00 resulting in Etotal=-7.19660542956789E+00
hartree
Also Etotal= -1.95829589522493E+02 eV ; Eeig (band energy)=
8.3000208618E-01 Ha
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.89360605E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.89360605E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.06022441E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1619E+00
GPa]
- sigma(1 1)= 1.14553822E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.14553822E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.19455902E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3
==================================================================
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)= 5.7690981 0.0000000 0.0000000 G(1)= 0.1733373 0.1000763
0.0000000
R(2)= -2.8845491 4.9961855 0.0000000 G(2)= 0.0000000 0.2001527
0.0000000
R(3)= 0.0000000 0.0000000 6.6066862 G(3)= 0.0000000 0.0000000
0.1513618
Unit cell volume ucvol= 1.9042772E+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.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 40
ecut(hartree)= 36.749 => boxcut(ratio)= 2.03260
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file MgB2phonono_DS1_WFK
P-0000 newkpt: read input wf with ikpt,npw= 1 2016, make ikpt,npw= 1
2016
P-0000 newkpt: read input wf with ikpt,npw= 2 2011, make ikpt,npw= 2
2011
P-0000 newkpt: read input wf with ikpt,npw= 3 2003, make ikpt,npw= 3
2003
P-0000 newkpt: read input wf with ikpt,npw= 4 2012, make ikpt,npw= 4
2012
P-0000 newkpt: read input wf with ikpt,npw= 5 2011, make ikpt,npw= 5
2011
P-0000 newkpt: read input wf with ikpt,npw= 6 2020, make ikpt,npw= 6
2020
P-0000 newkpt: read input wf with ikpt,npw= 7 2022, make ikpt,npw= 7
2022
P-0000 newkpt: read input wf with ikpt,npw= 8 2024, make ikpt,npw= 8
2024
P-0000 newkpt: read input wf with ikpt,npw= 9 1998, make ikpt,npw= 9
1998
P-0000 newkpt: read input wf with ikpt,npw= 10 2006, make ikpt,npw= 10
2006
P-0000 newkpt: read input wf with ikpt,npw= 11 2010, make ikpt,npw= 11
2010
P-0000 newkpt: read input wf with ikpt,npw= 12 2017, make ikpt,npw= 12
2017
P-0000 newkpt: read input wf with ikpt,npw= 13 2023, make ikpt,npw= 13
2023
P-0000 newkpt: read input wf with ikpt,npw= 14 2019, make ikpt,npw= 14
2019
P-0000 newkpt: read input wf with ikpt,npw= 15 2024, make ikpt,npw= 15
2024
P-0000 newkpt: read input wf with ikpt,npw= 16 2015, make ikpt,npw= 16
2015
P-0000 newkpt: read input wf with ikpt,npw= 17 2021, make ikpt,npw= 17
2021
P-0000 newkpt: read input wf with ikpt,npw= 18 2019, make ikpt,npw= 18
2019
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 3 ipert= 1
3) idir= 1 ipert= 2
4) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 4 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file MgB2phonono_DS1_WFK
P-0000 newkpt: read input wf with ikpt,npw= 1 2016, make ikpt,npw= 1
2016
P-0000 newkpt: read input wf with ikpt,npw= 2 2011, make ikpt,npw= 2
2011
P-0000 newkpt: read input wf with ikpt,npw= 3 2003, make ikpt,npw= 3
2003
P-0000 newkpt: read input wf with ikpt,npw= 4 2012, make ikpt,npw= 4
2012
P-0000 newkpt: read input wf with ikpt,npw= 5 2011, make ikpt,npw= 5
2011
P-0000 newkpt: read input wf with ikpt,npw= 6 2020, make ikpt,npw= 6
2020
P-0000 newkpt: read input wf with ikpt,npw= 7 2022, make ikpt,npw= 7
2022
P-0000 newkpt: read input wf with ikpt,npw= 8 2024, make ikpt,npw= 8
2024
P-0000 newkpt: read input wf with ikpt,npw= 9 1998, make ikpt,npw= 9
1998
P-0000 newkpt: read input wf with ikpt,npw= 10 2006, make ikpt,npw= 10
2006
P-0000 newkpt: read input wf with ikpt,npw= 11 2010, make ikpt,npw= 11
2010
P-0000 newkpt: read input wf with ikpt,npw= 12 2017, make ikpt,npw= 12
2017
P-0000 newkpt: read input wf with ikpt,npw= 13 2023, make ikpt,npw= 13
2023
P-0000 newkpt: read input wf with ikpt,npw= 14 2019, make ikpt,npw= 14
2019
P-0000 newkpt: read input wf with ikpt,npw= 15 2024, make ikpt,npw= 15
2024
P-0000 newkpt: read input wf with ikpt,npw= 16 2015, make ikpt,npw= 16
2015
P-0000 newkpt: read input wf with ikpt,npw= 17 2021, make ikpt,npw= 17
2021
P-0000 newkpt: read input wf with ikpt,npw= 18 2019, make ikpt,npw= 18
2019
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file MgB2phonono_DS1_WFK
P-0000 newkpt: read input wf with ikpt,npw= 1 2016, make ikpt,npw= 1
2016
P-0000 newkpt: read input wf with ikpt,npw= 2 2011, make ikpt,npw= 2
2011
P-0000 newkpt: read input wf with ikpt,npw= 3 2003, make ikpt,npw= 3
2003
P-0000 newkpt: read input wf with ikpt,npw= 4 2012, make ikpt,npw= 4
2012
P-0000 newkpt: read input wf with ikpt,npw= 5 2011, make ikpt,npw= 5
2011
P-0000 newkpt: read input wf with ikpt,npw= 6 2020, make ikpt,npw= 6
2020
P-0000 newkpt: read input wf with ikpt,npw= 7 2022, make ikpt,npw= 7
2022
P-0000 newkpt: read input wf with ikpt,npw= 8 2024, make ikpt,npw= 8
2024
P-0000 newkpt: read input wf with ikpt,npw= 9 1998, make ikpt,npw= 9
1998
P-0000 newkpt: read input wf with ikpt,npw= 10 2006, make ikpt,npw= 10
2006
P-0000 newkpt: read input wf with ikpt,npw= 11 2010, make ikpt,npw= 11
2010
P-0000 newkpt: read input wf with ikpt,npw= 12 2017, make ikpt,npw= 12
2017
P-0000 newkpt: read input wf with ikpt,npw= 13 2023, make ikpt,npw= 13
2023
P-0000 newkpt: read input wf with ikpt,npw= 14 2019, make ikpt,npw= 14
2019
P-0000 newkpt: read input wf with ikpt,npw= 15 2024, make ikpt,npw= 15
2024
P-0000 newkpt: read input wf with ikpt,npw= 16 2015, make ikpt,npw= 16
2015
P-0000 newkpt: read input wf with ikpt,npw= 17 2021, make ikpt,npw= 17
2021
P-0000 newkpt: read input wf with ikpt,npw= 18 2019, make ikpt,npw= 18
2019
loper3 : total number of electrons, from k and k+q
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 6 bands with npw= 2016 for ikpt= 1 by node 0
newkpt: treating 6 bands with npw= 2011 for ikpt= 2 by node 0
newkpt: treating 6 bands with npw= 2003 for ikpt= 3 by node 0
newkpt: treating 6 bands with npw= 2012 for ikpt= 4 by node 0
newkpt: treating 6 bands with npw= 2011 for ikpt= 5 by node 0
newkpt: treating 6 bands with npw= 2020 for ikpt= 6 by node 0
newkpt: treating 6 bands with npw= 2022 for ikpt= 7 by node 0
newkpt: treating 6 bands with npw= 2024 for ikpt= 8 by node 0
newkpt: treating 6 bands with npw= 1998 for ikpt= 9 by node 0
newkpt: treating 6 bands with npw= 2006 for ikpt= 10 by node 0
newkpt: treating 6 bands with npw= 2010 for ikpt= 11 by node 0
newkpt: treating 6 bands with npw= 2017 for ikpt= 12 by node 0
newkpt: treating 6 bands with npw= 2023 for ikpt= 13 by node 0
newkpt: treating 6 bands with npw= 2019 for ikpt= 14 by node 0
newkpt: treating 6 bands with npw= 2024 for ikpt= 15 by node 0
newkpt: treating 6 bands with npw= 2015 for ikpt= 16 by node 0
newkpt: treating 6 bands with npw= 2021 for ikpt= 17 by node 0
newkpt: treating 6 bands with npw= 2019 for ikpt= 18 by node 0
newkpt: treating 6 bands with npw= 2028 for ikpt= 19 by node 1
newkpt: treating 6 bands with npw= 2026 for ikpt= 20 by node 1
newkpt: treating 6 bands with npw= 2024 for ikpt= 21 by node 1
newkpt: treating 6 bands with npw= 2033 for ikpt= 22 by node 1
newkpt: treating 6 bands with npw= 2037 for ikpt= 23 by node 1
newkpt: treating 6 bands with npw= 2045 for ikpt= 24 by node 1
newkpt: treating 6 bands with npw= 2042 for ikpt= 25 by node 1
newkpt: treating 6 bands with npw= 2042 for ikpt= 26 by node 1
newkpt: treating 6 bands with npw= 2031 for ikpt= 27 by node 1
newkpt: treating 6 bands with npw= 2010 for ikpt= 28 by node 1
newkpt: treating 6 bands with npw= 2011 for ikpt= 29 by node 1
newkpt: treating 6 bands with npw= 2007 for ikpt= 30 by node 1
newkpt: treating 6 bands with npw= 2017 for ikpt= 31 by node 1
newkpt: treating 6 bands with npw= 2027 for ikpt= 32 by node 1
newkpt: treating 6 bands with npw= 2023 for ikpt= 33 by node 1
newkpt: treating 6 bands with npw= 2018 for ikpt= 34 by node 1
newkpt: treating 6 bands with npw= 2024 for ikpt= 35 by node 1
newkpt: treating 6 bands with npw= 2012 for ikpt= 36 by node 1
newkpt: treating 6 bands with npw= 2013 for ikpt= 37 by node 2
newkpt: treating 6 bands with npw= 2022 for ikpt= 38 by node 2
newkpt: treating 6 bands with npw= 2024 for ikpt= 39 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 40 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 41 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 42 by node 2
newkpt: treating 6 bands with npw= 2014 for ikpt= 43 by node 2
newkpt: treating 6 bands with npw= 2019 for ikpt= 44 by node 2
newkpt: treating 6 bands with npw= 2024 for ikpt= 45 by node 2
newkpt: treating 6 bands with npw= 2028 for ikpt= 46 by node 2
newkpt: treating 6 bands with npw= 2028 for ikpt= 47 by node 2
newkpt: treating 6 bands with npw= 2026 for ikpt= 48 by node 2
newkpt: treating 6 bands with npw= 2026 for ikpt= 49 by node 2
newkpt: treating 6 bands with npw= 2034 for ikpt= 50 by node 2
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.0346194465585 -2.940E+00 4.868E-03 1.617E+02
ETOT 2 1.9828385067291 -5.178E-02 1.320E-04 2.016E-01
ETOT 3 1.9827715628618 -6.694E-05 4.182E-07 6.475E-03
ETOT 4 1.9827703492764 -1.214E-06 7.124E-09 2.045E-05
ETOT 5 1.9827703458319 -3.444E-09 1.230E-11 4.019E-07
ETOT 6 1.9827703462420 4.101E-10 7.736E-13 2.311E-06
ETOT 7 1.9827703461569 -8.513E-11 1.697E-13 2.278E-06
ETOT 8 1.9827703457699 -3.870E-10 5.866E-13 3.284E-08
At SCF step 8 vres2 = 3.28E-08 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -3.3333E-02; max= 5.8657E-13
0.0000 0.0000 0.0455 1 3.02625E-13 kpt; spin; max resid(k); each
band:
2.95E-13 4.06E-14 9.99E-14 3.03E-13-1.00E-01-1.00E-01
0.0667 0.0000 0.0455 1 1.65003E-13 kpt; spin; max resid(k); each
band:
1.22E-13 4.56E-14 1.65E-13 1.24E-13-1.00E-01-1.00E-01
0.1333 0.0000 0.0455 1 1.33895E-13 kpt; spin; max resid(k); each
band:
1.13E-13 6.67E-14 1.34E-13 8.41E-14-1.00E-01-1.00E-01
0.2000 0.0000 0.0455 1 1.37249E-13 kpt; spin; max resid(k); each
band:
1.02E-13 1.37E-13 1.37E-13 6.32E-14-1.00E-01-1.00E-01
0.2667 0.0000 0.0455 1 3.73713E-13 kpt; spin; max resid(k); each
band:
1.18E-13 1.49E-13 8.86E-14 3.74E-13-1.00E-01-1.00E-01
0.3333 0.0000 0.0455 1 3.74441E-13 kpt; spin; max resid(k); each
band:
2.34E-13 2.66E-13 3.74E-13 1.11E-13-1.00E-01-1.00E-01
0.4000 0.0000 0.0455 1 3.48554E-13 kpt; spin; max resid(k); each
band:
2.98E-13 3.03E-13 3.49E-13 1.62E-13-1.00E-01-1.00E-01
0.4667 0.0000 0.0455 1 3.24297E-13 kpt; spin; max resid(k); each
band:
2.84E-13 2.37E-13 3.24E-13 2.27E-13-1.00E-01-1.00E-01
0.0667 0.0667 0.0455 1 1.54606E-13 kpt; spin; max resid(k); each
band:
1.46E-13 8.14E-14 6.73E-14 1.55E-13-1.00E-01-1.00E-01
0.1333 0.0667 0.0455 1 3.70422E-13 kpt; spin; max resid(k); each
band:
1.17E-13 6.86E-14 1.18E-13 3.70E-13-1.00E-01-1.00E-01
0.2000 0.0667 0.0455 1 3.10908E-13 kpt; spin; max resid(k); each
band:
1.13E-13 1.42E-13 7.37E-14 3.11E-13-1.00E-01-1.00E-01
0.2667 0.0667 0.0455 1 3.25674E-13 kpt; spin; max resid(k); each
band:
1.91E-13 1.94E-13 3.26E-13 1.08E-13-1.00E-01-1.00E-01
0.3333 0.0667 0.0455 1 3.45525E-13 kpt; spin; max resid(k); each
band:
3.20E-13 2.71E-13 3.46E-13 1.41E-13-1.00E-01-1.00E-01
0.4000 0.0667 0.0455 1 3.64171E-13 kpt; spin; max resid(k); each
band:
3.27E-13 2.71E-13 3.64E-13 1.91E-13-1.00E-01-1.00E-01
0.4667 0.0667 0.0455 1 2.87595E-13 kpt; spin; max resid(k); each
band:
2.88E-13 1.22E-13 8.21E-14 2.43E-13-1.00E-01-1.00E-01
0.1333 0.1333 0.0455 1 1.43081E-13 kpt; spin; max resid(k); each
band:
1.43E-13 7.41E-14 8.24E-14 1.04E-13-1.00E-01-1.00E-01
0.2000 0.1333 0.0455 1 4.00634E-13 kpt; spin; max resid(k); each
band:
2.26E-13 1.47E-13 4.01E-13 1.13E-13-1.00E-01-1.00E-01
0.2667 0.1333 0.0455 1 3.87855E-13 kpt; spin; max resid(k); each
band:
2.93E-13 2.03E-13 3.88E-13 1.18E-13-1.00E-01-1.00E-01
0.3333 0.1333 0.0455 1 3.85200E-13 kpt; spin; max resid(k); each
band:
3.47E-13 2.39E-13 3.85E-13 1.53E-13-1.00E-01-1.00E-01
0.4000 0.1333 0.0455 1 4.34807E-13 kpt; spin; max resid(k); each
band:
3.68E-13 2.38E-13 4.35E-13 2.24E-13-1.00E-01-1.00E-01
0.2000 0.2000 0.0455 1 5.51800E-13 kpt; spin; max resid(k); each
band:
2.37E-13 1.32E-13 5.52E-13 9.44E-14-1.00E-01-1.00E-01
0.2667 0.2000 0.0455 1 4.46044E-13 kpt; spin; max resid(k); each
band:
3.00E-13 1.74E-13 4.46E-13 1.13E-13-1.00E-01-1.00E-01
0.3333 0.2000 0.0455 1 4.06217E-13 kpt; spin; max resid(k); each
band:
3.36E-13 1.94E-13 4.06E-13 1.71E-13-1.00E-01-1.00E-01
0.4000 0.2000 0.0455 1 5.86567E-13 kpt; spin; max resid(k); each
band:
2.95E-13 5.87E-13 4.54E-13 2.65E-13-1.00E-01-1.00E-01
0.2667 0.2667 0.0455 1 5.15632E-13 kpt; spin; max resid(k); each
band:
2.81E-13 1.13E-13 5.16E-13 1.16E-13-1.00E-01-1.00E-01
0.3333 0.2667 0.0455 1 3.70835E-13 kpt; spin; max resid(k); each
band:
2.96E-13 1.56E-13 3.71E-13 2.34E-13-1.00E-01-1.00E-01
0.3333 0.3333 0.0455 1 1.60277E-13 kpt; spin; max resid(k); each
band:
9.41E-14 1.60E-13 1.46E-13 5.76E-14-1.00E-01-1.00E-01
0.0000 0.0000 0.1364 1 4.71922E-13 kpt; spin; max resid(k); each
band:
4.72E-13 7.47E-14 8.02E-14 2.51E-13-1.00E-01-1.00E-01
0.0667 0.0000 0.1364 1 1.67572E-13 kpt; spin; max resid(k); each
band:
1.19E-13 1.68E-13 1.64E-13 1.22E-13-1.00E-01-1.00E-01
0.1333 0.0000 0.1364 1 2.68288E-13 kpt; spin; max resid(k); each
band:
1.17E-13 2.68E-13 1.33E-13 8.17E-14-1.00E-01-1.00E-01
0.2000 0.0000 0.1364 1 1.39844E-13 kpt; spin; max resid(k); each
band:
1.24E-13 6.34E-14 1.40E-13 6.09E-14-1.00E-01-1.00E-01
0.2667 0.0000 0.1364 1 3.86444E-13 kpt; spin; max resid(k); each
band:
2.00E-13 1.81E-13 9.28E-14 3.86E-13-1.00E-01-1.00E-01
0.3333 0.0000 0.1364 1 3.79479E-13 kpt; spin; max resid(k); each
band:
2.49E-13 2.44E-13 6.70E-14 3.79E-13-1.00E-01-1.00E-01
0.4000 0.0000 0.1364 1 3.51712E-13 kpt; spin; max resid(k); each
band:
2.33E-13 1.79E-13 3.52E-13 7.12E-14-1.00E-01-1.00E-01
0.4667 0.0000 0.1364 1 3.40071E-13 kpt; spin; max resid(k); each
band:
1.39E-13 1.06E-13 3.40E-13 8.16E-14-1.00E-01-1.00E-01
0.0667 0.0667 0.1364 1 1.48959E-13 kpt; spin; max resid(k); each
band:
1.44E-13 1.45E-13 6.69E-14 1.49E-13-1.00E-01-1.00E-01
0.1333 0.0667 0.1364 1 3.87968E-13 kpt; spin; max resid(k); each
band:
1.26E-13 8.30E-14 1.20E-13 3.88E-13-1.00E-01-1.00E-01
0.2000 0.0667 0.1364 1 3.63136E-13 kpt; spin; max resid(k); each
band:
1.67E-13 1.11E-13 1.26E-13 3.63E-13-1.00E-01-1.00E-01
0.2667 0.0667 0.1364 1 3.96310E-13 kpt; spin; max resid(k); each
band:
2.66E-13 1.96E-13 7.72E-14 3.96E-13-1.00E-01-1.00E-01
0.3333 0.0667 0.1364 1 3.15220E-13 kpt; spin; max resid(k); each
band:
2.86E-13 2.31E-13 3.15E-13 8.29E-14-1.00E-01-1.00E-01
0.4000 0.0667 0.1364 1 3.78861E-13 kpt; spin; max resid(k); each
band:
1.97E-13 1.29E-13 3.79E-13 8.10E-14-1.00E-01-1.00E-01
0.4667 0.0667 0.1364 1 1.11237E-13 kpt; spin; max resid(k); each
band:
8.75E-14 1.11E-13 8.13E-14 8.48E-14-1.00E-01-1.00E-01
0.1333 0.1333 0.1364 1 1.78061E-13 kpt; spin; max resid(k); each
band:
1.78E-13 1.23E-13 1.05E-13 1.18E-13-1.00E-01-1.00E-01
0.2000 0.1333 0.1364 1 2.38510E-13 kpt; spin; max resid(k); each
band:
2.39E-13 1.45E-13 1.94E-13 1.44E-13-1.00E-01-1.00E-01
0.2667 0.1333 0.1364 1 3.48003E-13 kpt; spin; max resid(k); each
band:
2.99E-13 1.97E-13 3.48E-13 9.67E-14-1.00E-01-1.00E-01
0.3333 0.1333 0.1364 1 3.85503E-13 kpt; spin; max resid(k); each
band:
3.40E-13 2.23E-13 3.86E-13 7.70E-14-1.00E-01-1.00E-01
0.4000 0.1333 0.1364 1 4.90929E-13 kpt; spin; max resid(k); each
band:
1.70E-13 1.10E-13 4.91E-13 8.18E-14-1.00E-01-1.00E-01
0.2000 0.2000 0.1364 1 5.30503E-13 kpt; spin; max resid(k); each
band:
2.46E-13 1.25E-13 5.31E-13 1.08E-13-1.00E-01-1.00E-01
0.2667 0.2000 0.1364 1 4.38686E-13 kpt; spin; max resid(k); each
band:
3.06E-13 1.73E-13 4.39E-13 8.30E-14-1.00E-01-1.00E-01
0.3333 0.2000 0.1364 1 4.11744E-13 kpt; spin; max resid(k); each
band:
3.46E-13 1.92E-13 4.12E-13 7.23E-14-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.31848067E+00 eigvalue= -2.12387230E-01 local=
-1.51876283E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 3.59381256E+00 Hartree= 1.77913542E-01 xc=
-9.97250660E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.47235585E-01 enl0= 1.17909665E+00 enl1=
-9.57751517E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.99185130E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -8.05664619E+00 fr.nonlo= 9.12536869E+00 Ewald=
4.48697444E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.03696045E+00 frxc 2 = 4.55885161E-01
Resulting in :
2DEtotal= 0.1982770346E+01 Ha. Also 2DEtotal= 0.539539240729E+02 eV
(2DErelax= -2.9918513004E+00 Ha. 2DEnonrelax= 4.9746216461E+00 Ha)
( non-var. 2DEtotal : 1.9827703376E+00 Ha)
The perturbation idir= 2 ipert= 1 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 3
Found 12 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file MgB2phonono_DS1_WFK
P-0000 newkpt: read input wf with ikpt,npw= 1 2016, make ikpt,npw= 1
2016
P-0000 newkpt: read input wf with ikpt,npw= 2 2011, make ikpt,npw= 2
2011
P-0000 newkpt: read input wf with ikpt,npw= 3 2003, make ikpt,npw= 3
2003
P-0000 newkpt: read input wf with ikpt,npw= 4 2012, make ikpt,npw= 4
2012
P-0000 newkpt: read input wf with ikpt,npw= 5 2011, make ikpt,npw= 5
2011
P-0000 newkpt: read input wf with ikpt,npw= 6 2020, make ikpt,npw= 6
2020
P-0000 newkpt: read input wf with ikpt,npw= 7 2022, make ikpt,npw= 7
2022
P-0000 newkpt: read input wf with ikpt,npw= 8 2024, make ikpt,npw= 8
2024
P-0000 newkpt: read input wf with ikpt,npw= 9 1998, make ikpt,npw= 9
1998
P-0000 newkpt: read input wf with ikpt,npw= 10 2006, make ikpt,npw= 10
2006
P-0000 newkpt: read input wf with ikpt,npw= 11 2010, make ikpt,npw= 11
2010
P-0000 newkpt: read input wf with ikpt,npw= 12 2017, make ikpt,npw= 12
2017
P-0000 newkpt: read input wf with ikpt,npw= 13 2023, make ikpt,npw= 13
2023
P-0000 newkpt: read input wf with ikpt,npw= 14 2019, make ikpt,npw= 14
2019
P-0000 newkpt: read input wf with ikpt,npw= 15 2024, make ikpt,npw= 15
2024
P-0000 newkpt: read input wf with ikpt,npw= 16 2015, make ikpt,npw= 16
2015
P-0000 newkpt: read input wf with ikpt,npw= 17 2021, make ikpt,npw= 17
2021
P-0000 newkpt: read input wf with ikpt,npw= 18 2019, make ikpt,npw= 18
2019
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file MgB2phonono_DS1_WFK
P-0000 newkpt: read input wf with ikpt,npw= 1 2016, make ikpt,npw= 1
2016
P-0000 newkpt: read input wf with ikpt,npw= 2 2011, make ikpt,npw= 2
2011
P-0000 newkpt: read input wf with ikpt,npw= 3 2003, make ikpt,npw= 3
2003
P-0000 newkpt: read input wf with ikpt,npw= 4 2012, make ikpt,npw= 4
2012
P-0000 newkpt: read input wf with ikpt,npw= 5 2011, make ikpt,npw= 5
2011
P-0000 newkpt: read input wf with ikpt,npw= 6 2020, make ikpt,npw= 6
2020
P-0000 newkpt: read input wf with ikpt,npw= 7 2022, make ikpt,npw= 7
2022
P-0000 newkpt: read input wf with ikpt,npw= 8 2024, make ikpt,npw= 8
2024
P-0000 newkpt: read input wf with ikpt,npw= 9 1998, make ikpt,npw= 9
1998
P-0000 newkpt: read input wf with ikpt,npw= 10 2006, make ikpt,npw= 10
2006
P-0000 newkpt: read input wf with ikpt,npw= 11 2010, make ikpt,npw= 11
2010
P-0000 newkpt: read input wf with ikpt,npw= 12 2017, make ikpt,npw= 12
2017
P-0000 newkpt: read input wf with ikpt,npw= 13 2023, make ikpt,npw= 13
2023
P-0000 newkpt: read input wf with ikpt,npw= 14 2019, make ikpt,npw= 14
2019
P-0000 newkpt: read input wf with ikpt,npw= 15 2024, make ikpt,npw= 15
2024
P-0000 newkpt: read input wf with ikpt,npw= 16 2015, make ikpt,npw= 16
2015
P-0000 newkpt: read input wf with ikpt,npw= 17 2021, make ikpt,npw= 17
2021
P-0000 newkpt: read input wf with ikpt,npw= 18 2019, make ikpt,npw= 18
2019
loper3 : total number of electrons, from k and k+q
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 6 bands with npw= 2016 for ikpt= 1 by node 0
newkpt: treating 6 bands with npw= 2011 for ikpt= 2 by node 0
newkpt: treating 6 bands with npw= 2003 for ikpt= 3 by node 0
newkpt: treating 6 bands with npw= 2012 for ikpt= 4 by node 0
newkpt: treating 6 bands with npw= 2011 for ikpt= 5 by node 0
newkpt: treating 6 bands with npw= 2020 for ikpt= 6 by node 0
newkpt: treating 6 bands with npw= 2022 for ikpt= 7 by node 0
newkpt: treating 6 bands with npw= 2024 for ikpt= 8 by node 0
newkpt: treating 6 bands with npw= 1998 for ikpt= 9 by node 0
newkpt: treating 6 bands with npw= 2006 for ikpt= 10 by node 0
newkpt: treating 6 bands with npw= 2010 for ikpt= 11 by node 0
newkpt: treating 6 bands with npw= 2017 for ikpt= 12 by node 0
newkpt: treating 6 bands with npw= 2023 for ikpt= 13 by node 0
newkpt: treating 6 bands with npw= 2019 for ikpt= 14 by node 0
newkpt: treating 6 bands with npw= 2024 for ikpt= 15 by node 0
newkpt: treating 6 bands with npw= 2015 for ikpt= 16 by node 0
newkpt: treating 6 bands with npw= 2021 for ikpt= 17 by node 0
newkpt: treating 6 bands with npw= 2019 for ikpt= 18 by node 0
newkpt: treating 6 bands with npw= 2028 for ikpt= 19 by node 1
newkpt: treating 6 bands with npw= 2026 for ikpt= 20 by node 1
newkpt: treating 6 bands with npw= 2024 for ikpt= 21 by node 1
newkpt: treating 6 bands with npw= 2033 for ikpt= 22 by node 1
newkpt: treating 6 bands with npw= 2037 for ikpt= 23 by node 1
newkpt: treating 6 bands with npw= 2045 for ikpt= 24 by node 1
newkpt: treating 6 bands with npw= 2042 for ikpt= 25 by node 1
newkpt: treating 6 bands with npw= 2042 for ikpt= 26 by node 1
newkpt: treating 6 bands with npw= 2031 for ikpt= 27 by node 1
newkpt: treating 6 bands with npw= 2010 for ikpt= 28 by node 1
newkpt: treating 6 bands with npw= 2011 for ikpt= 29 by node 1
newkpt: treating 6 bands with npw= 2007 for ikpt= 30 by node 1
newkpt: treating 6 bands with npw= 2017 for ikpt= 31 by node 1
newkpt: treating 6 bands with npw= 2027 for ikpt= 32 by node 1
newkpt: treating 6 bands with npw= 2023 for ikpt= 33 by node 1
newkpt: treating 6 bands with npw= 2018 for ikpt= 34 by node 1
newkpt: treating 6 bands with npw= 2024 for ikpt= 35 by node 1
newkpt: treating 6 bands with npw= 2012 for ikpt= 36 by node 1
newkpt: treating 6 bands with npw= 2013 for ikpt= 37 by node 2
newkpt: treating 6 bands with npw= 2022 for ikpt= 38 by node 2
newkpt: treating 6 bands with npw= 2024 for ikpt= 39 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 40 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 41 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 42 by node 2
newkpt: treating 6 bands with npw= 2014 for ikpt= 43 by node 2
newkpt: treating 6 bands with npw= 2019 for ikpt= 44 by node 2
newkpt: treating 6 bands with npw= 2024 for ikpt= 45 by node 2
newkpt: treating 6 bands with npw= 2028 for ikpt= 46 by node 2
newkpt: treating 6 bands with npw= 2028 for ikpt= 47 by node 2
newkpt: treating 6 bands with npw= 2026 for ikpt= 48 by node 2
newkpt: treating 6 bands with npw= 2026 for ikpt= 49 by node 2
newkpt: treating 6 bands with npw= 2034 for ikpt= 50 by node 2
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.4627791176482 -3.995E+00 2.117E-02 1.291E+04
ETOT 2 3.6118857302456 -2.851E+00 3.041E-03 1.482E+02
ETOT 3 3.5704364018438 -4.145E-02 6.907E-05 2.404E+01
ETOT 4 3.5648501999458 -5.586E-03 1.368E-05 2.835E+00
ETOT 5 3.5643536864698 -4.965E-04 6.801E-07 6.225E-04
ETOT 6 3.5643535244945 -1.620E-07 8.762E-10 1.280E-06
ETOT 7 3.5643535278818 3.387E-09 1.048E-11 2.786E-05
ETOT 8 3.5643535259707 -1.911E-09 4.277E-12 1.297E-05
ETOT 9 3.5643535257634 -2.073E-10 5.315E-13 1.180E-05
ETOT 10 3.5643535242740 -1.489E-09 2.343E-12 1.352E-07
ETOT 11 3.5643535242559 -1.810E-11 5.383E-14 4.810E-09
At SCF step 11 vres2 = 4.81E-09 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -3.3333E-02; max= 5.3829E-14
0.0000 0.0000 0.0455 1 5.88173E-15 kpt; spin; max resid(k); each
band:
1.98E-15 5.88E-15 1.23E-15 1.23E-15-1.00E-01-1.00E-01
0.0667 0.0000 0.0455 1 6.82218E-15 kpt; spin; max resid(k); each
band:
2.38E-15 6.82E-15 4.28E-15 1.27E-15-1.00E-01-1.00E-01
0.1333 0.0000 0.0455 1 9.11224E-15 kpt; spin; max resid(k); each
band:
3.55E-15 8.83E-15 9.11E-15 1.27E-15-1.00E-01-1.00E-01
0.2000 0.0000 0.0455 1 1.31919E-14 kpt; spin; max resid(k); each
band:
5.06E-15 1.32E-14 1.13E-14 1.27E-15-1.00E-01-1.00E-01
0.2667 0.0000 0.0455 1 1.02929E-14 kpt; spin; max resid(k); each
band:
6.85E-15 1.02E-14 1.03E-14 1.27E-15-1.00E-01-1.00E-01
0.3333 0.0000 0.0455 1 1.22882E-14 kpt; spin; max resid(k); each
band:
1.23E-14 2.45E-15 1.26E-15 8.70E-15-1.00E-01-1.00E-01
0.4000 0.0000 0.0455 1 1.45118E-14 kpt; spin; max resid(k); each
band:
1.45E-14 1.15E-14 1.26E-15 7.73E-15-1.00E-01-1.00E-01
0.4667 0.0000 0.0455 1 3.56078E-14 kpt; spin; max resid(k); each
band:
1.44E-14 1.15E-14 1.26E-15 3.56E-14-1.00E-01-1.00E-01
0.0667 0.0667 0.0455 1 8.55824E-15 kpt; spin; max resid(k); each
band:
3.15E-15 8.56E-15 4.13E-15 1.33E-15-1.00E-01-1.00E-01
0.1333 0.0667 0.0455 1 9.78643E-15 kpt; spin; max resid(k); each
band:
4.44E-15 9.40E-15 9.79E-15 4.58E-15-1.00E-01-1.00E-01
0.2000 0.0667 0.0455 1 1.21057E-14 kpt; spin; max resid(k); each
band:
6.02E-15 1.06E-14 1.21E-14 8.82E-15-1.00E-01-1.00E-01
0.2667 0.0667 0.0455 1 9.42114E-15 kpt; spin; max resid(k); each
band:
9.42E-15 5.96E-15 4.35E-15 9.07E-15-1.00E-01-1.00E-01
0.3333 0.0667 0.0455 1 1.03579E-14 kpt; spin; max resid(k); each
band:
1.04E-14 3.25E-15 2.58E-15 5.40E-15-1.00E-01-1.00E-01
0.4000 0.0667 0.0455 1 1.68680E-14 kpt; spin; max resid(k); each
band:
1.47E-14 1.22E-14 2.38E-15 1.69E-14-1.00E-01-1.00E-01
0.4667 0.0667 0.0455 1 4.60628E-14 kpt; spin; max resid(k); each
band:
2.34E-15 9.38E-15 2.36E-15 4.61E-14-1.00E-01-1.00E-01
0.1333 0.1333 0.0455 1 9.04723E-15 kpt; spin; max resid(k); each
band:
5.02E-15 8.25E-15 9.05E-15 2.54E-15-1.00E-01-1.00E-01
0.2000 0.1333 0.0455 1 1.05099E-14 kpt; spin; max resid(k); each
band:
1.05E-14 6.78E-15 3.06E-15 5.93E-15-1.00E-01-1.00E-01
0.2667 0.1333 0.0455 1 1.15773E-14 kpt; spin; max resid(k); each
band:
1.16E-14 3.84E-15 2.75E-15 4.97E-15-1.00E-01-1.00E-01
0.3333 0.1333 0.0455 1 6.65014E-15 kpt; spin; max resid(k); each
band:
2.38E-15 6.65E-15 3.41E-15 6.48E-15-1.00E-01-1.00E-01
0.4000 0.1333 0.0455 1 2.54746E-14 kpt; spin; max resid(k); each
band:
1.42E-14 1.21E-14 3.20E-15 2.55E-14-1.00E-01-1.00E-01
0.2000 0.2000 0.0455 1 1.17242E-14 kpt; spin; max resid(k); each
band:
1.17E-14 4.21E-15 2.45E-15 4.00E-15-1.00E-01-1.00E-01
0.2667 0.2000 0.0455 1 1.28503E-14 kpt; spin; max resid(k); each
band:
1.29E-14 3.81E-15 2.66E-15 3.07E-15-1.00E-01-1.00E-01
0.3333 0.2000 0.0455 1 1.17270E-14 kpt; spin; max resid(k); each
band:
1.17E-14 4.93E-15 3.20E-15 7.10E-15-1.00E-01-1.00E-01
0.4000 0.2000 0.0455 1 1.44752E-14 kpt; spin; max resid(k); each
band:
1.45E-14 1.06E-14 3.66E-15 1.36E-14-1.00E-01-1.00E-01
0.2667 0.2667 0.0455 1 1.73917E-14 kpt; spin; max resid(k); each
band:
1.39E-14 3.38E-15 2.05E-15 1.74E-14-1.00E-01-1.00E-01
0.3333 0.2667 0.0455 1 1.31527E-14 kpt; spin; max resid(k); each
band:
1.32E-14 4.12E-15 2.81E-15 4.75E-15-1.00E-01-1.00E-01
0.3333 0.3333 0.0455 1 4.14598E-14 kpt; spin; max resid(k); each
band:
2.20E-15 2.59E-15 4.01E-15 4.15E-14-1.00E-01-1.00E-01
0.0000 0.0000 0.1364 1 1.21985E-14 kpt; spin; max resid(k); each
band:
2.01E-15 1.22E-14 1.30E-15 1.30E-15-1.00E-01-1.00E-01
0.0667 0.0000 0.1364 1 9.86851E-15 kpt; spin; max resid(k); each
band:
2.13E-15 9.87E-15 5.05E-15 1.35E-15-1.00E-01-1.00E-01
0.1333 0.0000 0.1364 1 9.00965E-15 kpt; spin; max resid(k); each
band:
2.72E-15 9.01E-15 8.75E-15 1.34E-15-1.00E-01-1.00E-01
0.2000 0.0000 0.1364 1 1.45403E-14 kpt; spin; max resid(k); each
band:
4.19E-15 1.45E-14 6.16E-15 1.33E-15-1.00E-01-1.00E-01
0.2667 0.0000 0.1364 1 1.42330E-14 kpt; spin; max resid(k); each
band:
1.02E-14 2.27E-15 1.42E-14 1.33E-15-1.00E-01-1.00E-01
0.3333 0.0000 0.1364 1 2.60437E-14 kpt; spin; max resid(k); each
band:
1.34E-14 1.62E-15 2.60E-14 1.33E-15-1.00E-01-1.00E-01
0.4000 0.0000 0.1364 1 1.39728E-14 kpt; spin; max resid(k); each
band:
1.40E-14 1.42E-15 1.33E-15 8.21E-15-1.00E-01-1.00E-01
0.4667 0.0000 0.1364 1 2.22089E-14 kpt; spin; max resid(k); each
band:
7.58E-16 1.05E-15 1.34E-15 2.22E-14-1.00E-01-1.00E-01
0.0667 0.0667 0.1364 1 8.54326E-15 kpt; spin; max resid(k); each
band:
2.46E-15 8.54E-15 5.07E-15 1.49E-15-1.00E-01-1.00E-01
0.1333 0.0667 0.1364 1 1.21297E-14 kpt; spin; max resid(k); each
band:
3.50E-15 1.21E-14 6.51E-15 3.86E-15-1.00E-01-1.00E-01
0.2000 0.0667 0.1364 1 8.11663E-15 kpt; spin; max resid(k); each
band:
7.34E-15 8.12E-15 4.33E-15 2.63E-15-1.00E-01-1.00E-01
0.2667 0.0667 0.1364 1 2.09672E-14 kpt; spin; max resid(k); each
band:
9.06E-15 1.12E-14 2.10E-14 5.57E-15-1.00E-01-1.00E-01
0.3333 0.0667 0.1364 1 3.01466E-14 kpt; spin; max resid(k); each
band:
1.31E-14 1.61E-15 6.12E-15 3.01E-14-1.00E-01-1.00E-01
0.4000 0.0667 0.1364 1 1.58797E-14 kpt; spin; max resid(k); each
band:
1.59E-14 1.28E-15 6.55E-15 1.50E-14-1.00E-01-1.00E-01
0.4667 0.0667 0.1364 1 2.66411E-14 kpt; spin; max resid(k); each
band:
2.87E-15 8.38E-16 6.58E-15 2.66E-14-1.00E-01-1.00E-01
0.1333 0.1333 0.1364 1 1.60475E-14 kpt; spin; max resid(k); each
band:
7.77E-15 1.60E-14 2.82E-15 2.67E-15-1.00E-01-1.00E-01
0.2000 0.1333 0.1364 1 1.62074E-14 kpt; spin; max resid(k); each
band:
1.18E-14 1.27E-14 1.62E-14 9.19E-15-1.00E-01-1.00E-01
0.2667 0.1333 0.1364 1 2.12934E-14 kpt; spin; max resid(k); each
band:
1.23E-14 1.88E-15 6.41E-15 2.13E-14-1.00E-01-1.00E-01
0.3333 0.1333 0.1364 1 1.42805E-14 kpt; spin; max resid(k); each
band:
1.43E-14 1.62E-15 8.20E-15 3.77E-15-1.00E-01-1.00E-01
0.4000 0.1333 0.1364 1 2.37236E-14 kpt; spin; max resid(k); each
band:
7.74E-16 1.13E-15 9.77E-15 2.37E-14-1.00E-01-1.00E-01
0.2000 0.2000 0.1364 1 1.78098E-14 kpt; spin; max resid(k); each
band:
1.41E-14 1.06E-14 3.02E-15 1.78E-14-1.00E-01-1.00E-01
0.2667 0.2000 0.1364 1 1.88647E-14 kpt; spin; max resid(k); each
band:
1.63E-14 9.73E-15 4.88E-15 1.89E-14-1.00E-01-1.00E-01
0.3333 0.2000 0.1364 1 1.35631E-14 kpt; spin; max resid(k); each
band:
1.36E-14 1.66E-15 6.17E-15 2.83E-15-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.08954247E+00 eigvalue= -4.80501520E-01 local=
-2.59004574E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.37323942E+00 Hartree= 1.86670529E+00 xc=
-4.66128358E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.28249498E-01 enl0= 1.84559246E+00 enl1=
-1.14135900E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.89341535E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -2.54728330E+01 fr.nonlo= 1.43378685E+01 Ewald=
2.27954641E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.32353099E+00 frxc 2 = 1.20800279E-01
Resulting in :
2DEtotal= 0.3564353524E+01 Ha. Also 2DEtotal= 0.969909903217E+02 eV
(2DErelax= -6.8934153512E+00 Ha. 2DEnonrelax= 1.0457768875E+01 Ha)
( non-var. 2DEtotal : 3.5643541511E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file MgB2phonono_DS1_WFK
P-0000 newkpt: read input wf with ikpt,npw= 1 2016, make ikpt,npw= 1
2016
P-0000 newkpt: read input wf with ikpt,npw= 2 2011, make ikpt,npw= 2
2011
P-0000 newkpt: read input wf with ikpt,npw= 3 2003, make ikpt,npw= 3
2003
P-0000 newkpt: read input wf with ikpt,npw= 4 2012, make ikpt,npw= 4
2012
P-0000 newkpt: read input wf with ikpt,npw= 5 2011, make ikpt,npw= 5
2011
P-0000 newkpt: read input wf with ikpt,npw= 6 2020, make ikpt,npw= 6
2020
P-0000 newkpt: read input wf with ikpt,npw= 7 2022, make ikpt,npw= 7
2022
P-0000 newkpt: read input wf with ikpt,npw= 8 2024, make ikpt,npw= 8
2024
P-0000 newkpt: read input wf with ikpt,npw= 9 1998, make ikpt,npw= 9
1998
P-0000 newkpt: read input wf with ikpt,npw= 10 2006, make ikpt,npw= 10
2006
P-0000 newkpt: read input wf with ikpt,npw= 11 2010, make ikpt,npw= 11
2010
P-0000 newkpt: read input wf with ikpt,npw= 12 2017, make ikpt,npw= 12
2017
P-0000 newkpt: read input wf with ikpt,npw= 13 2023, make ikpt,npw= 13
2023
P-0000 newkpt: read input wf with ikpt,npw= 14 2019, make ikpt,npw= 14
2019
P-0000 newkpt: read input wf with ikpt,npw= 15 2024, make ikpt,npw= 15
2024
P-0000 newkpt: read input wf with ikpt,npw= 16 2015, make ikpt,npw= 16
2015
P-0000 newkpt: read input wf with ikpt,npw= 17 2021, make ikpt,npw= 17
2021
P-0000 newkpt: read input wf with ikpt,npw= 18 2019, make ikpt,npw= 18
2019
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file MgB2phonono_DS1_WFK
P-0000 newkpt: read input wf with ikpt,npw= 1 2016, make ikpt,npw= 1
2016
P-0000 newkpt: read input wf with ikpt,npw= 2 2011, make ikpt,npw= 2
2011
P-0000 newkpt: read input wf with ikpt,npw= 3 2003, make ikpt,npw= 3
2003
P-0000 newkpt: read input wf with ikpt,npw= 4 2012, make ikpt,npw= 4
2012
P-0000 newkpt: read input wf with ikpt,npw= 5 2011, make ikpt,npw= 5
2011
P-0000 newkpt: read input wf with ikpt,npw= 6 2020, make ikpt,npw= 6
2020
P-0000 newkpt: read input wf with ikpt,npw= 7 2022, make ikpt,npw= 7
2022
P-0000 newkpt: read input wf with ikpt,npw= 8 2024, make ikpt,npw= 8
2024
P-0000 newkpt: read input wf with ikpt,npw= 9 1998, make ikpt,npw= 9
1998
P-0000 newkpt: read input wf with ikpt,npw= 10 2006, make ikpt,npw= 10
2006
P-0000 newkpt: read input wf with ikpt,npw= 11 2010, make ikpt,npw= 11
2010
P-0000 newkpt: read input wf with ikpt,npw= 12 2017, make ikpt,npw= 12
2017
P-0000 newkpt: read input wf with ikpt,npw= 13 2023, make ikpt,npw= 13
2023
P-0000 newkpt: read input wf with ikpt,npw= 14 2019, make ikpt,npw= 14
2019
P-0000 newkpt: read input wf with ikpt,npw= 15 2024, make ikpt,npw= 15
2024
P-0000 newkpt: read input wf with ikpt,npw= 16 2015, make ikpt,npw= 16
2015
P-0000 newkpt: read input wf with ikpt,npw= 17 2021, make ikpt,npw= 17
2021
P-0000 newkpt: read input wf with ikpt,npw= 18 2019, make ikpt,npw= 18
2019
loper3 : total number of electrons, from k and k+q
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 6 bands with npw= 2016 for ikpt= 1 by node 0
newkpt: treating 6 bands with npw= 2011 for ikpt= 2 by node 0
newkpt: treating 6 bands with npw= 2003 for ikpt= 3 by node 0
newkpt: treating 6 bands with npw= 2012 for ikpt= 4 by node 0
newkpt: treating 6 bands with npw= 2011 for ikpt= 5 by node 0
newkpt: treating 6 bands with npw= 2020 for ikpt= 6 by node 0
newkpt: treating 6 bands with npw= 2022 for ikpt= 7 by node 0
newkpt: treating 6 bands with npw= 2024 for ikpt= 8 by node 0
newkpt: treating 6 bands with npw= 1998 for ikpt= 9 by node 0
newkpt: treating 6 bands with npw= 2006 for ikpt= 10 by node 0
newkpt: treating 6 bands with npw= 2010 for ikpt= 11 by node 0
newkpt: treating 6 bands with npw= 2017 for ikpt= 12 by node 0
newkpt: treating 6 bands with npw= 2023 for ikpt= 13 by node 0
newkpt: treating 6 bands with npw= 2019 for ikpt= 14 by node 0
newkpt: treating 6 bands with npw= 2024 for ikpt= 15 by node 0
newkpt: treating 6 bands with npw= 2015 for ikpt= 16 by node 0
newkpt: treating 6 bands with npw= 2021 for ikpt= 17 by node 0
newkpt: treating 6 bands with npw= 2019 for ikpt= 18 by node 0
newkpt: treating 6 bands with npw= 2028 for ikpt= 19 by node 1
newkpt: treating 6 bands with npw= 2026 for ikpt= 20 by node 1
newkpt: treating 6 bands with npw= 2024 for ikpt= 21 by node 1
newkpt: treating 6 bands with npw= 2033 for ikpt= 22 by node 1
newkpt: treating 6 bands with npw= 2037 for ikpt= 23 by node 1
newkpt: treating 6 bands with npw= 2045 for ikpt= 24 by node 1
newkpt: treating 6 bands with npw= 2042 for ikpt= 25 by node 1
newkpt: treating 6 bands with npw= 2042 for ikpt= 26 by node 1
newkpt: treating 6 bands with npw= 2031 for ikpt= 27 by node 1
newkpt: treating 6 bands with npw= 2010 for ikpt= 28 by node 1
newkpt: treating 6 bands with npw= 2011 for ikpt= 29 by node 1
newkpt: treating 6 bands with npw= 2007 for ikpt= 30 by node 1
newkpt: treating 6 bands with npw= 2017 for ikpt= 31 by node 1
newkpt: treating 6 bands with npw= 2027 for ikpt= 32 by node 1
newkpt: treating 6 bands with npw= 2023 for ikpt= 33 by node 1
newkpt: treating 6 bands with npw= 2018 for ikpt= 34 by node 1
newkpt: treating 6 bands with npw= 2024 for ikpt= 35 by node 1
newkpt: treating 6 bands with npw= 2012 for ikpt= 36 by node 1
newkpt: treating 6 bands with npw= 2013 for ikpt= 37 by node 2
newkpt: treating 6 bands with npw= 2022 for ikpt= 38 by node 2
newkpt: treating 6 bands with npw= 2024 for ikpt= 39 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 40 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 41 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 42 by node 2
newkpt: treating 6 bands with npw= 2014 for ikpt= 43 by node 2
newkpt: treating 6 bands with npw= 2019 for ikpt= 44 by node 2
newkpt: treating 6 bands with npw= 2024 for ikpt= 45 by node 2
newkpt: treating 6 bands with npw= 2028 for ikpt= 46 by node 2
newkpt: treating 6 bands with npw= 2028 for ikpt= 47 by node 2
newkpt: treating 6 bands with npw= 2026 for ikpt= 48 by node 2
newkpt: treating 6 bands with npw= 2026 for ikpt= 49 by node 2
newkpt: treating 6 bands with npw= 2034 for ikpt= 50 by node 2
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 22.060566147119 -1.121E+02 5.293E-01 3.765E+04
ETOT 2 9.4200508085740 -1.264E+01 1.755E-02 2.324E+03
ETOT 3 8.8708098423903 -5.492E-01 5.596E-04 9.136E+02
ETOT 4 8.6619435752889 -2.089E-01 3.538E-04 1.005E+02
ETOT 5 8.6311344742081 -3.081E-02 2.184E-05 1.520E+00
ETOT 6 8.6307783201144 -3.562E-04 4.423E-07 1.257E-02
ETOT 7 8.6307755161217 -2.804E-06 4.631E-09 7.184E-04
ETOT 8 8.6307753536838 -1.624E-07 3.012E-10 1.106E-04
ETOT 9 8.6307753357876 -1.790E-08 1.801E-11 8.043E-05
ETOT 10 8.6307753221376 -1.365E-08 2.038E-11 5.798E-06
ETOT 11 8.6307753209067 -1.231E-09 1.412E-12 6.847E-08
At SCF step 11 vres2 = 6.85E-08 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -3.3333E-02; max= 1.4119E-12
0.0000 0.0000 0.0455 1 8.78516E-13 kpt; spin; max resid(k); each
band:
1.09E-13 8.79E-13 5.69E-13 3.09E-13-1.00E-01-1.00E-01
0.0667 0.0000 0.0455 1 1.41192E-12 kpt; spin; max resid(k); each
band:
1.41E-12 9.00E-13 1.75E-13 7.17E-13-1.00E-01-1.00E-01
0.1333 0.0000 0.0455 1 1.15317E-12 kpt; spin; max resid(k); each
band:
1.15E-12 9.79E-13 1.51E-13 6.09E-13-1.00E-01-1.00E-01
0.2000 0.0000 0.0455 1 1.14784E-12 kpt; spin; max resid(k); each
band:
9.51E-13 1.15E-12 2.43E-13 4.42E-13-1.00E-01-1.00E-01
0.2667 0.0000 0.0455 1 1.40238E-12 kpt; spin; max resid(k); each
band:
8.95E-13 2.38E-13 1.40E-12 3.39E-13-1.00E-01-1.00E-01
0.3333 0.0000 0.0455 1 3.09364E-13 kpt; spin; max resid(k); each
band:
1.48E-13 3.09E-13 2.98E-13 1.70E-13-1.00E-01-1.00E-01
0.4000 0.0000 0.0455 1 4.47829E-13 kpt; spin; max resid(k); each
band:
1.76E-13 3.61E-13 2.73E-13 4.48E-13-1.00E-01-1.00E-01
0.4667 0.0000 0.0455 1 4.22084E-13 kpt; spin; max resid(k); each
band:
1.30E-13 4.22E-13 2.80E-13 4.02E-13-1.00E-01-1.00E-01
0.0667 0.0667 0.0455 1 1.16919E-12 kpt; spin; max resid(k); each
band:
1.17E-12 9.44E-13 2.27E-13 6.49E-13-1.00E-01-1.00E-01
0.1333 0.0667 0.0455 1 1.06448E-12 kpt; spin; max resid(k); each
band:
9.89E-13 1.06E-12 1.96E-13 5.19E-13-1.00E-01-1.00E-01
0.2000 0.0667 0.0455 1 1.23790E-12 kpt; spin; max resid(k); each
band:
8.74E-13 2.37E-13 1.24E-12 3.75E-13-1.00E-01-1.00E-01
0.2667 0.0667 0.0455 1 6.52073E-13 kpt; spin; max resid(k); each
band:
1.25E-13 3.68E-13 2.87E-13 6.52E-13-1.00E-01-1.00E-01
0.3333 0.0667 0.0455 1 4.76916E-13 kpt; spin; max resid(k); each
band:
1.51E-13 3.49E-13 2.53E-13 4.77E-13-1.00E-01-1.00E-01
0.4000 0.0667 0.0455 1 4.90028E-13 kpt; spin; max resid(k); each
band:
1.77E-13 4.03E-13 2.90E-13 4.90E-13-1.00E-01-1.00E-01
0.4667 0.0667 0.0455 1 5.02272E-13 kpt; spin; max resid(k); each
band:
1.15E-13 5.02E-13 3.23E-13 1.36E-13-1.00E-01-1.00E-01
0.1333 0.1333 0.0455 1 1.20858E-12 kpt; spin; max resid(k); each
band:
7.87E-13 2.33E-13 1.21E-12 4.84E-13-1.00E-01-1.00E-01
0.2000 0.1333 0.0455 1 4.34952E-13 kpt; spin; max resid(k); each
band:
1.13E-13 4.10E-13 3.12E-13 4.35E-13-1.00E-01-1.00E-01
0.2667 0.1333 0.0455 1 4.20329E-13 kpt; spin; max resid(k); each
band:
1.34E-13 3.74E-13 2.42E-13 4.20E-13-1.00E-01-1.00E-01
0.3333 0.1333 0.0455 1 4.46992E-13 kpt; spin; max resid(k); each
band:
1.61E-13 3.45E-13 2.76E-13 4.47E-13-1.00E-01-1.00E-01
0.4000 0.1333 0.0455 1 4.49427E-13 kpt; spin; max resid(k); each
band:
1.73E-13 4.12E-13 3.44E-13 4.49E-13-1.00E-01-1.00E-01
0.2000 0.2000 0.0455 1 3.54855E-13 kpt; spin; max resid(k); each
band:
1.17E-13 3.55E-13 3.04E-13 3.47E-13-1.00E-01-1.00E-01
0.2667 0.2000 0.0455 1 3.76725E-13 kpt; spin; max resid(k); each
band:
1.52E-13 3.61E-13 2.24E-13 3.77E-13-1.00E-01-1.00E-01
0.3333 0.2000 0.0455 1 4.61937E-13 kpt; spin; max resid(k); each
band:
1.86E-13 3.36E-13 3.43E-13 4.62E-13-1.00E-01-1.00E-01
0.4000 0.2000 0.0455 1 4.18520E-13 kpt; spin; max resid(k); each
band:
2.41E-13 3.94E-13 4.19E-13 3.21E-13-1.00E-01-1.00E-01
0.2667 0.2667 0.0455 1 4.06406E-13 kpt; spin; max resid(k); each
band:
1.82E-13 3.11E-13 2.42E-13 4.06E-13-1.00E-01-1.00E-01
0.3333 0.2667 0.0455 1 4.83229E-13 kpt; spin; max resid(k); each
band:
2.23E-13 3.16E-13 3.81E-13 4.83E-13-1.00E-01-1.00E-01
0.3333 0.3333 0.0455 1 3.36972E-13 kpt; spin; max resid(k); each
band:
2.45E-13 2.61E-13 3.37E-13 3.16E-13-1.00E-01-1.00E-01
0.0000 0.0000 0.1364 1 1.28680E-12 kpt; spin; max resid(k); each
band:
1.29E-12 9.48E-13 6.43E-13 1.11E-12-1.00E-01-1.00E-01
0.0667 0.0000 0.1364 1 1.31213E-12 kpt; spin; max resid(k); each
band:
1.31E-12 9.70E-13 1.71E-13 6.98E-13-1.00E-01-1.00E-01
0.1333 0.0000 0.1364 1 1.07178E-12 kpt; spin; max resid(k); each
band:
1.07E-12 1.05E-12 1.54E-13 6.02E-13-1.00E-01-1.00E-01
0.2000 0.0000 0.1364 1 1.13479E-12 kpt; spin; max resid(k); each
band:
9.40E-13 1.13E-12 2.72E-13 4.40E-13-1.00E-01-1.00E-01
0.2667 0.0000 0.1364 1 5.36407E-13 kpt; spin; max resid(k); each
band:
1.30E-13 3.54E-13 5.36E-13 3.48E-13-1.00E-01-1.00E-01
0.3333 0.0000 0.1364 1 8.16438E-13 kpt; spin; max resid(k); each
band:
1.54E-13 3.05E-13 8.16E-13 2.87E-13-1.00E-01-1.00E-01
0.4000 0.0000 0.1364 1 7.92888E-13 kpt; spin; max resid(k); each
band:
1.64E-13 3.37E-13 2.63E-13 7.93E-13-1.00E-01-1.00E-01
0.4667 0.0000 0.1364 1 8.23062E-13 kpt; spin; max resid(k); each
band:
1.18E-13 3.48E-13 2.55E-13 8.23E-13-1.00E-01-1.00E-01
0.0667 0.0667 0.1364 1 1.08967E-12 kpt; spin; max resid(k); each
band:
1.09E-12 1.02E-12 1.93E-13 6.11E-13-1.00E-01-1.00E-01
0.1333 0.0667 0.1364 1 1.11767E-12 kpt; spin; max resid(k); each
band:
9.51E-13 1.12E-12 2.20E-13 5.02E-13-1.00E-01-1.00E-01
0.2000 0.0667 0.1364 1 1.06676E-12 kpt; spin; max resid(k); each
band:
1.07E-12 2.93E-13 4.34E-13 3.71E-13-1.00E-01-1.00E-01
0.2667 0.0667 0.1364 1 9.43196E-13 kpt; spin; max resid(k); each
band:
1.37E-13 3.48E-13 9.43E-13 2.66E-13-1.00E-01-1.00E-01
0.3333 0.0667 0.1364 1 8.66998E-13 kpt; spin; max resid(k); each
band:
1.53E-13 3.43E-13 2.62E-13 8.67E-13-1.00E-01-1.00E-01
0.4000 0.0667 0.1364 1 7.97992E-13 kpt; spin; max resid(k); each
band:
1.15E-13 3.72E-13 2.79E-13 7.98E-13-1.00E-01-1.00E-01
0.4667 0.0667 0.1364 1 8.38218E-13 kpt; spin; max resid(k); each
band:
9.62E-14 3.82E-13 2.96E-13 8.38E-13-1.00E-01-1.00E-01
0.1333 0.1333 0.1364 1 8.09290E-13 kpt; spin; max resid(k); each
band:
1.17E-13 8.09E-13 3.92E-13 5.04E-13-1.00E-01-1.00E-01
0.2000 0.1333 0.1364 1 7.95556E-13 kpt; spin; max resid(k); each
band:
1.17E-13 3.84E-13 7.96E-13 2.87E-13-1.00E-01-1.00E-01
0.2667 0.1333 0.1364 1 8.09248E-13 kpt; spin; max resid(k); each
band:
1.38E-13 3.51E-13 2.36E-13 8.09E-13-1.00E-01-1.00E-01
0.3333 0.1333 0.1364 1 9.04727E-13 kpt; spin; max resid(k); each
band:
1.63E-13 3.51E-13 2.69E-13 9.05E-13-1.00E-01-1.00E-01
0.4000 0.1333 0.1364 1 8.92484E-13 kpt; spin; max resid(k); each
band:
1.08E-13 4.23E-13 3.18E-13 8.92E-13-1.00E-01-1.00E-01
0.2000 0.2000 0.1364 1 6.75242E-13 kpt; spin; max resid(k); each
band:
1.18E-13 3.27E-13 3.05E-13 6.75E-13-1.00E-01-1.00E-01
0.2667 0.2000 0.1364 1 7.40173E-13 kpt; spin; max resid(k); each
band:
1.54E-13 3.40E-13 2.16E-13 7.40E-13-1.00E-01-1.00E-01
0.3333 0.2000 0.1364 1 1.06924E-12 kpt; spin; max resid(k); each
band:
1.87E-13 3.25E-13 3.10E-13 1.07E-12-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.53311244E+02 eigvalue= -7.92611647E+00 local=
-9.03374426E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.21493570E+01 Hartree= 1.81222223E+01 xc=
-5.87880193E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.76909463E+00 enl0= 5.24892647E+01 enl1=
-1.78949554E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.25549447E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.86963490E+00 fr.nonlo= 1.08841906E+02 Ewald=
2.03615915E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -4.97276750E+00 frxc 2 = 4.07985699E+00
Resulting in :
2DEtotal= 0.8630775321E+01 Ha. Also 2DEtotal= 0.234855336296E+03 eV
(2DErelax= -1.2554944665E+02 Ha. 2DEnonrelax= 1.3418022197E+02 Ha)
( non-var. 2DEtotal : 8.6307664975E+00 Ha)
The perturbation idir= 2 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 2 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file MgB2phonono_DS1_WFK
P-0000 newkpt: read input wf with ikpt,npw= 1 2016, make ikpt,npw= 1
2016
P-0000 newkpt: read input wf with ikpt,npw= 2 2011, make ikpt,npw= 2
2011
P-0000 newkpt: read input wf with ikpt,npw= 3 2003, make ikpt,npw= 3
2003
P-0000 newkpt: read input wf with ikpt,npw= 4 2012, make ikpt,npw= 4
2012
P-0000 newkpt: read input wf with ikpt,npw= 5 2011, make ikpt,npw= 5
2011
P-0000 newkpt: read input wf with ikpt,npw= 6 2020, make ikpt,npw= 6
2020
P-0000 newkpt: read input wf with ikpt,npw= 7 2022, make ikpt,npw= 7
2022
P-0000 newkpt: read input wf with ikpt,npw= 8 2024, make ikpt,npw= 8
2024
P-0000 newkpt: read input wf with ikpt,npw= 9 1998, make ikpt,npw= 9
1998
P-0000 newkpt: read input wf with ikpt,npw= 10 2006, make ikpt,npw= 10
2006
P-0000 newkpt: read input wf with ikpt,npw= 11 2010, make ikpt,npw= 11
2010
P-0000 newkpt: read input wf with ikpt,npw= 12 2017, make ikpt,npw= 12
2017
P-0000 newkpt: read input wf with ikpt,npw= 13 2023, make ikpt,npw= 13
2023
P-0000 newkpt: read input wf with ikpt,npw= 14 2019, make ikpt,npw= 14
2019
P-0000 newkpt: read input wf with ikpt,npw= 15 2024, make ikpt,npw= 15
2024
P-0000 newkpt: read input wf with ikpt,npw= 16 2015, make ikpt,npw= 16
2015
P-0000 newkpt: read input wf with ikpt,npw= 17 2021, make ikpt,npw= 17
2021
P-0000 newkpt: read input wf with ikpt,npw= 18 2019, make ikpt,npw= 18
2019
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file MgB2phonono_DS1_WFK
P-0000 newkpt: read input wf with ikpt,npw= 1 2016, make ikpt,npw= 1
2016
P-0000 newkpt: read input wf with ikpt,npw= 2 2011, make ikpt,npw= 2
2011
P-0000 newkpt: read input wf with ikpt,npw= 3 2003, make ikpt,npw= 3
2003
P-0000 newkpt: read input wf with ikpt,npw= 4 2012, make ikpt,npw= 4
2012
P-0000 newkpt: read input wf with ikpt,npw= 5 2011, make ikpt,npw= 5
2011
P-0000 newkpt: read input wf with ikpt,npw= 6 2020, make ikpt,npw= 6
2020
P-0000 newkpt: read input wf with ikpt,npw= 7 2022, make ikpt,npw= 7
2022
P-0000 newkpt: read input wf with ikpt,npw= 8 2024, make ikpt,npw= 8
2024
P-0000 newkpt: read input wf with ikpt,npw= 9 1998, make ikpt,npw= 9
1998
P-0000 newkpt: read input wf with ikpt,npw= 10 2006, make ikpt,npw= 10
2006
P-0000 newkpt: read input wf with ikpt,npw= 11 2010, make ikpt,npw= 11
2010
P-0000 newkpt: read input wf with ikpt,npw= 12 2017, make ikpt,npw= 12
2017
P-0000 newkpt: read input wf with ikpt,npw= 13 2023, make ikpt,npw= 13
2023
P-0000 newkpt: read input wf with ikpt,npw= 14 2019, make ikpt,npw= 14
2019
P-0000 newkpt: read input wf with ikpt,npw= 15 2024, make ikpt,npw= 15
2024
P-0000 newkpt: read input wf with ikpt,npw= 16 2015, make ikpt,npw= 16
2015
P-0000 newkpt: read input wf with ikpt,npw= 17 2021, make ikpt,npw= 17
2021
P-0000 newkpt: read input wf with ikpt,npw= 18 2019, make ikpt,npw= 18
2019
loper3 : total number of electrons, from k and k+q
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 6 bands with npw= 2016 for ikpt= 1 by node 0
newkpt: treating 6 bands with npw= 2011 for ikpt= 2 by node 0
newkpt: treating 6 bands with npw= 2003 for ikpt= 3 by node 0
newkpt: treating 6 bands with npw= 2012 for ikpt= 4 by node 0
newkpt: treating 6 bands with npw= 2011 for ikpt= 5 by node 0
newkpt: treating 6 bands with npw= 2020 for ikpt= 6 by node 0
newkpt: treating 6 bands with npw= 2022 for ikpt= 7 by node 0
newkpt: treating 6 bands with npw= 2024 for ikpt= 8 by node 0
newkpt: treating 6 bands with npw= 1998 for ikpt= 9 by node 0
newkpt: treating 6 bands with npw= 2006 for ikpt= 10 by node 0
newkpt: treating 6 bands with npw= 2010 for ikpt= 11 by node 0
newkpt: treating 6 bands with npw= 2017 for ikpt= 12 by node 0
newkpt: treating 6 bands with npw= 2023 for ikpt= 13 by node 0
newkpt: treating 6 bands with npw= 2019 for ikpt= 14 by node 0
newkpt: treating 6 bands with npw= 2024 for ikpt= 15 by node 0
newkpt: treating 6 bands with npw= 2015 for ikpt= 16 by node 0
newkpt: treating 6 bands with npw= 2021 for ikpt= 17 by node 0
newkpt: treating 6 bands with npw= 2019 for ikpt= 18 by node 0
newkpt: treating 6 bands with npw= 2028 for ikpt= 19 by node 1
newkpt: treating 6 bands with npw= 2026 for ikpt= 20 by node 1
newkpt: treating 6 bands with npw= 2024 for ikpt= 21 by node 1
newkpt: treating 6 bands with npw= 2033 for ikpt= 22 by node 1
newkpt: treating 6 bands with npw= 2037 for ikpt= 23 by node 1
newkpt: treating 6 bands with npw= 2045 for ikpt= 24 by node 1
newkpt: treating 6 bands with npw= 2042 for ikpt= 25 by node 1
newkpt: treating 6 bands with npw= 2042 for ikpt= 26 by node 1
newkpt: treating 6 bands with npw= 2031 for ikpt= 27 by node 1
newkpt: treating 6 bands with npw= 2010 for ikpt= 28 by node 1
newkpt: treating 6 bands with npw= 2011 for ikpt= 29 by node 1
newkpt: treating 6 bands with npw= 2007 for ikpt= 30 by node 1
newkpt: treating 6 bands with npw= 2017 for ikpt= 31 by node 1
newkpt: treating 6 bands with npw= 2027 for ikpt= 32 by node 1
newkpt: treating 6 bands with npw= 2023 for ikpt= 33 by node 1
newkpt: treating 6 bands with npw= 2018 for ikpt= 34 by node 1
newkpt: treating 6 bands with npw= 2024 for ikpt= 35 by node 1
newkpt: treating 6 bands with npw= 2012 for ikpt= 36 by node 1
newkpt: treating 6 bands with npw= 2013 for ikpt= 37 by node 2
newkpt: treating 6 bands with npw= 2022 for ikpt= 38 by node 2
newkpt: treating 6 bands with npw= 2024 for ikpt= 39 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 40 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 41 by node 2
newkpt: treating 6 bands with npw= 2025 for ikpt= 42 by node 2
newkpt: treating 6 bands with npw= 2014 for ikpt= 43 by node 2
newkpt: treating 6 bands with npw= 2019 for ikpt= 44 by node 2
newkpt: treating 6 bands with npw= 2024 for ikpt= 45 by node 2
newkpt: treating 6 bands with npw= 2028 for ikpt= 46 by node 2
newkpt: treating 6 bands with npw= 2028 for ikpt= 47 by node 2
newkpt: treating 6 bands with npw= 2026 for ikpt= 48 by node 2
newkpt: treating 6 bands with npw= 2026 for ikpt= 49 by node 2
newkpt: treating 6 bands with npw= 2034 for ikpt= 50 by node 2
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 48.467670671927 -1.046E+02 8.868E-01 1.579E+05
ETOT 2 13.141394148214 -3.533E+01 4.839E-02 2.852E+02
ETOT 3 13.040642864106 -1.008E-01 2.593E-04 4.617E+01
ETOT 4 13.032709332249 -7.934E-03 1.269E-05 1.280E-01
ETOT 5 13.032679217645 -3.011E-05 5.675E-08 1.309E-02
ETOT 6 13.032676624250 -2.593E-06 4.690E-09 5.158E-03
ETOT 7 13.032675410117 -1.214E-06 2.705E-09 2.786E-04
ETOT 8 13.032675364435 -4.568E-08 7.713E-11 2.541E-06
ETOT 9 13.032675363667 -7.678E-10 6.170E-13 6.363E-08
At SCF step 9 vres2 = 6.36E-08 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -3.3333E-02; max= 6.1702E-13
0.0000 0.0000 0.0455 1 4.99263E-13 kpt; spin; max resid(k); each
band:
2.84E-14 4.57E-13 4.99E-13 3.27E-13-1.00E-01-1.00E-01
0.0667 0.0000 0.0455 1 5.72133E-13 kpt; spin; max resid(k); each
band:
1.97E-13 5.72E-13 1.25E-13 4.07E-13-1.00E-01-1.00E-01
0.1333 0.0000 0.0455 1 4.57533E-13 kpt; spin; max resid(k); each
band:
1.56E-13 4.58E-13 6.56E-14 2.96E-13-1.00E-01-1.00E-01
0.2000 0.0000 0.0455 1 5.16992E-13 kpt; spin; max resid(k); each
band:
1.31E-13 5.17E-13 1.74E-13 1.94E-13-1.00E-01-1.00E-01
0.2667 0.0000 0.0455 1 6.17022E-13 kpt; spin; max resid(k); each
band:
1.45E-13 2.56E-13 6.17E-13 1.40E-13-1.00E-01-1.00E-01
0.3333 0.0000 0.0455 1 3.07142E-13 kpt; spin; max resid(k); each
band:
1.12E-13 3.07E-13 1.13E-13 2.31E-13-1.00E-01-1.00E-01
0.4000 0.0000 0.0455 1 2.98231E-13 kpt; spin; max resid(k); each
band:
1.55E-13 2.98E-13 9.85E-14 1.53E-13-1.00E-01-1.00E-01
0.4667 0.0000 0.0455 1 3.03077E-13 kpt; spin; max resid(k); each
band:
1.96E-13 3.03E-13 9.24E-14 2.11E-13-1.00E-01-1.00E-01
0.0667 0.0667 0.0455 1 5.91457E-13 kpt; spin; max resid(k); each
band:
1.73E-13 5.91E-13 8.28E-14 5.05E-13-1.00E-01-1.00E-01
0.1333 0.0667 0.0455 1 5.99373E-13 kpt; spin; max resid(k); each
band:
1.40E-13 4.68E-13 8.12E-14 5.99E-13-1.00E-01-1.00E-01
0.2000 0.0667 0.0455 1 5.46078E-13 kpt; spin; max resid(k); each
band:
1.36E-13 1.14E-13 5.46E-13 4.97E-13-1.00E-01-1.00E-01
0.2667 0.0667 0.0455 1 4.06063E-13 kpt; spin; max resid(k); each
band:
1.22E-13 3.00E-13 3.67E-13 4.06E-13-1.00E-01-1.00E-01
0.3333 0.0667 0.0455 1 3.11596E-13 kpt; spin; max resid(k); each
band:
1.18E-13 3.12E-13 2.49E-13 1.06E-13-1.00E-01-1.00E-01
0.4000 0.0667 0.0455 1 2.92891E-13 kpt; spin; max resid(k); each
band:
1.97E-13 2.93E-13 2.32E-13 2.19E-13-1.00E-01-1.00E-01
0.4667 0.0667 0.0455 1 4.04779E-13 kpt; spin; max resid(k); each
band:
4.05E-13 3.34E-13 2.21E-13 1.79E-13-1.00E-01-1.00E-01
0.1333 0.1333 0.0455 1 4.79418E-13 kpt; spin; max resid(k); each
band:
1.21E-13 9.99E-14 4.79E-13 4.48E-13-1.00E-01-1.00E-01
0.2000 0.1333 0.0455 1 2.99610E-13 kpt; spin; max resid(k); each
band:
8.81E-14 1.87E-13 3.00E-13 1.35E-13-1.00E-01-1.00E-01
0.2667 0.1333 0.0455 1 3.25609E-13 kpt; spin; max resid(k); each
band:
8.73E-14 3.26E-13 2.66E-13 9.23E-14-1.00E-01-1.00E-01
0.3333 0.1333 0.0455 1 3.05852E-13 kpt; spin; max resid(k); each
band:
1.23E-13 3.06E-13 2.55E-13 1.42E-13-1.00E-01-1.00E-01
0.4000 0.1333 0.0455 1 2.84314E-13 kpt; spin; max resid(k); each
band:
1.91E-13 2.84E-13 2.12E-13 2.64E-13-1.00E-01-1.00E-01
0.2000 0.2000 0.0455 1 2.84576E-13 kpt; spin; max resid(k); each
band:
8.14E-14 1.17E-13 2.85E-13 7.23E-14-1.00E-01-1.00E-01
0.2667 0.2000 0.0455 1 3.16114E-13 kpt; spin; max resid(k); each
band:
9.61E-14 3.16E-13 2.88E-13 8.83E-14-1.00E-01-1.00E-01
0.3333 0.2000 0.0455 1 3.01207E-13 kpt; spin; max resid(k); each
band:
1.32E-13 3.01E-13 2.99E-13 1.65E-13-1.00E-01-1.00E-01
0.4000 0.2000 0.0455 1 3.12476E-13 kpt; spin; max resid(k); each
band:
1.25E-13 2.89E-13 3.12E-13 1.14E-13-1.00E-01-1.00E-01
0.2667 0.2667 0.0455 1 2.59624E-13 kpt; spin; max resid(k); each
band:
1.33E-13 1.06E-13 2.60E-13 8.10E-14-1.00E-01-1.00E-01
0.3333 0.2667 0.0455 1 2.90774E-13 kpt; spin; max resid(k); each
band:
1.55E-13 2.91E-13 2.61E-13 1.75E-13-1.00E-01-1.00E-01
0.3333 0.3333 0.0455 1 6.11444E-13 kpt; spin; max resid(k); each
band:
3.74E-14 6.11E-13 2.79E-13 4.55E-13-1.00E-01-1.00E-01
0.0000 0.0000 0.1364 1 5.13235E-13 kpt; spin; max resid(k); each
band:
3.04E-14 5.13E-13 3.56E-13 5.03E-13-1.00E-01-1.00E-01
0.0667 0.0000 0.1364 1 4.84894E-13 kpt; spin; max resid(k); each
band:
3.30E-14 4.85E-13 4.53E-13 4.07E-13-1.00E-01-1.00E-01
0.1333 0.0000 0.1364 1 4.62640E-13 kpt; spin; max resid(k); each
band:
4.01E-14 4.63E-13 6.86E-14 2.95E-13-1.00E-01-1.00E-01
0.2000 0.0000 0.1364 1 4.77471E-13 kpt; spin; max resid(k); each
band:
1.86E-13 4.77E-13 1.36E-13 1.95E-13-1.00E-01-1.00E-01
0.2667 0.0000 0.1364 1 2.64678E-13 kpt; spin; max resid(k); each
band:
1.09E-13 2.14E-13 2.65E-13 1.42E-13-1.00E-01-1.00E-01
0.3333 0.0000 0.1364 1 2.69636E-13 kpt; spin; max resid(k); each
band:
1.09E-13 2.70E-13 8.01E-14 1.14E-13-1.00E-01-1.00E-01
0.4000 0.0000 0.1364 1 2.39164E-13 kpt; spin; max resid(k); each
band:
1.62E-13 2.39E-13 9.98E-14 1.01E-13-1.00E-01-1.00E-01
0.4667 0.0000 0.1364 1 2.87185E-13 kpt; spin; max resid(k); each
band:
1.69E-13 2.87E-13 9.35E-14 1.32E-13-1.00E-01-1.00E-01
0.0667 0.0667 0.1364 1 4.60625E-13 kpt; spin; max resid(k); each
band:
3.52E-14 4.61E-13 9.39E-14 4.58E-13-1.00E-01-1.00E-01
0.1333 0.0667 0.1364 1 6.02639E-13 kpt; spin; max resid(k); each
band:
1.80E-13 4.78E-13 1.03E-13 6.03E-13-1.00E-01-1.00E-01
0.2000 0.0667 0.1364 1 4.16856E-13 kpt; spin; max resid(k); each
band:
1.24E-13 1.97E-13 2.48E-13 4.17E-13-1.00E-01-1.00E-01
0.2667 0.0667 0.1364 1 2.89395E-13 kpt; spin; max resid(k); each
band:
8.59E-14 2.89E-13 1.05E-13 2.48E-13-1.00E-01-1.00E-01
0.3333 0.0667 0.1364 1 2.81169E-13 kpt; spin; max resid(k); each
band:
1.39E-13 2.68E-13 2.81E-13 1.07E-13-1.00E-01-1.00E-01
0.4000 0.0667 0.1364 1 2.63870E-13 kpt; spin; max resid(k); each
band:
1.81E-13 2.64E-13 2.58E-13 1.21E-13-1.00E-01-1.00E-01
0.4667 0.0667 0.1364 1 3.45207E-13 kpt; spin; max resid(k); each
band:
3.45E-13 3.10E-13 2.37E-13 1.48E-13-1.00E-01-1.00E-01
0.1333 0.1333 0.1364 1 2.81969E-13 kpt; spin; max resid(k); each
band:
9.17E-14 1.03E-13 2.15E-13 2.82E-13-1.00E-01-1.00E-01
0.2000 0.1333 0.1364 1 2.81316E-13 kpt; spin; max resid(k); each
band:
8.03E-14 2.36E-13 1.17E-13 2.81E-13-1.00E-01-1.00E-01
0.2667 0.1333 0.1364 1 2.97976E-13 kpt; spin; max resid(k); each
band:
9.66E-14 2.98E-13 2.69E-13 1.10E-13-1.00E-01-1.00E-01
0.3333 0.1333 0.1364 1 2.82746E-13 kpt; spin; max resid(k); each
band:
1.55E-13 2.83E-13 2.64E-13 1.19E-13-1.00E-01-1.00E-01
0.4000 0.1333 0.1364 1 3.09512E-13 kpt; spin; max resid(k); each
band:
1.99E-13 3.10E-13 2.83E-13 1.54E-13-1.00E-01-1.00E-01
0.2000 0.2000 0.1364 1 2.74847E-13 kpt; spin; max resid(k); each
band:
9.34E-14 1.65E-13 2.75E-13 1.08E-13-1.00E-01-1.00E-01
0.2667 0.2000 0.1364 1 2.94961E-13 kpt; spin; max resid(k); each
band:
1.13E-13 2.95E-13 2.75E-13 1.05E-13-1.00E-01-1.00E-01
0.3333 0.2000 0.1364 1 2.79967E-13 kpt; spin; max resid(k); each
band:
1.43E-13 2.75E-13 2.80E-13 1.59E-13-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.73562743E+02 eigvalue= -1.00003255E+01 local=
-8.53232699E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.22062772E+02 Hartree= 2.53861665E+01 xc=
-6.64870710E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.86969234E+00 enl0= 3.91877728E+01 enl1=
-1.58005360E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.40034060E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.92490019E+01 fr.nonlo= 9.36535202E+01 Ewald=
-1.02009617E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -6.83544697E+00 frxc 2 = 7.20062174E+00
Resulting in :
2DEtotal= 0.1303267536E+02 Ha. Also 2DEtotal= 0.354637126048E+03 eV
(2DErelax= -1.4003405978E+02 Ha. 2DEnonrelax= 1.5306673514E+02 Ha)
( non-var. 2DEtotal : 1.3032669241E+01 Ha)
The perturbation idir= 1 ipert= 3 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 3 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 3 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
================================================================================
---- 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 1.9827703376 0.0000000000
1 1 2 1 -0.9913851688 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.8862539211 0.0000000000
1 1 2 2 0.4427159664 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 -0.8854317343 0.0000000000
1 1 2 3 0.4427157679 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 2 5 0.0000000000 0.0000000000
1 1 3 5 0.0000000000 0.0000000000
2 1 1 1 -0.9913851688 0.0000000000
2 1 2 1 1.9827703376 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.5047604910 0.0000000000
2 1 2 2 -0.8854317343 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.5047604910 0.0000000000
2 1 2 3 -0.8854317343 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 5 0.0000000000 0.0000000000
2 1 3 5 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 3.5643541511 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -1.7887067130 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 -1.7887475838 0.0000000000
3 1 1 5 0.0000000000 0.0000000000
3 1 2 5 0.0000000000 0.0000000000
1 2 1 1 -0.8854317343 0.0000000000
1 2 2 1 0.5047604910 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 8.6307664975 0.0000000000
1 2 2 2 0.1716470439 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -1.7290232581 0.0000000000
1 2 2 3 2.8583445181 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 2 5 0.0000000000 0.0000000000
1 2 3 5 0.0000000000 0.0000000000
2 2 1 1 0.4427159664 0.0000000000
2 2 2 1 -0.8854317343 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.1716470439 0.0000000000
2 2 2 2 8.6307664975 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 2.8583445181 0.0000000000
2 2 2 3 -1.7290232581 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 5 0.0000000000 0.0000000000
2 2 3 5 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -1.7887475838 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 13.0326692406 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -3.7095146987 0.0000000000
3 2 1 5 0.0000000000 0.0000000000
3 2 2 5 0.0000000000 0.0000000000
1 3 1 1 -0.8854317343 0.0000000000
1 3 2 1 0.5047604910 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 -1.7290232581 0.0000000000
1 3 2 2 2.8583445181 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 8.6307664975 0.0000000000
1 3 2 3 0.1716470439 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 2 5 0.0000000000 0.0000000000
1 3 3 5 0.0000000000 0.0000000000
2 3 1 1 0.4427157679 0.0000000000
2 3 2 1 -0.8854317343 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 2.8583445181 0.0000000000
2 3 2 2 -1.7290232581 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 0.1716470439 0.0000000000
2 3 2 3 8.6307664975 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 5 0.0000000000 0.0000000000
2 3 3 5 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 -1.7887475838 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 -3.7095146987 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 13.0326692406 0.0000000000
3 3 1 5 0.0000000000 0.0000000000
3 3 2 5 0.0000000000 0.0000000000
1 5 2 1 0.0000000000 0.0000000000
1 5 3 1 0.0000000000 0.0000000000
1 5 2 2 0.0000000000 0.0000000000
1 5 3 2 0.0000000000 0.0000000000
1 5 2 3 0.0000000000 0.0000000000
1 5 3 3 0.0000000000 0.0000000000
1 5 3 5 0.0000000000 0.0000000000
2 5 1 1 0.0000000000 0.0000000000
2 5 3 1 0.0000000000 0.0000000000
2 5 1 2 0.0000000000 0.0000000000
2 5 3 2 0.0000000000 0.0000000000
2 5 1 3 0.0000000000 0.0000000000
2 5 3 3 0.0000000000 0.0000000000
2 5 3 5 0.0000000000 0.0000000000
3 5 1 1 0.0000000000 0.0000000000
3 5 2 1 0.0000000000 0.0000000000
3 5 1 2 0.0000000000 0.0000000000
3 5 2 2 0.0000000000 0.0000000000
3 5 1 3 0.0000000000 0.0000000000
3 5 2 3 0.0000000000 0.0000000000
3 5 1 5 0.0000000000 0.0000000000
3 5 2 5 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 0.0595739728 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.0266282312 0.0000000000
1 1 2 2 -0.0000142590 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 -0.0266035279 0.0000000000
1 1 2 3 -0.0000000034 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0595739728 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0021383095 0.0000000000
2 1 2 2 -0.0253689724 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.0021525719 0.0000000000
2 1 2 3 -0.0253607419 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0816607725 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -0.0409799828 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 -0.0409809192 0.0000000000
1 2 1 1 -0.0266035279 0.0000000000
1 2 2 1 0.0021525719 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.2593185095 0.0000000000
1 2 2 2 0.1556727221 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -0.0519499322 0.0000000000
1 2 2 3 0.0691739019 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
2 2 1 1 0.0000000034 0.0000000000
2 2 2 1 -0.0253607380 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.1556727221 0.0000000000
2 2 2 2 0.4390738855 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 0.0691739019 0.0000000000
2 2 2 3 0.0279252096 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -0.0409809192 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.2985836403 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -0.0849864584 0.0000000000
1 3 1 1 -0.0266035279 0.0000000000
1 3 2 1 0.0021525719 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 -0.0519499322 0.0000000000
1 3 2 2 0.0691739019 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 0.2593185095 0.0000000000
1 3 2 3 0.1556727221 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
2 3 1 1 -0.0000000034 0.0000000000
2 3 2 1 -0.0253607419 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 0.0691739019 0.0000000000
2 3 2 2 0.0279252096 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 0.1556727221 0.0000000000
2 3 2 3 0.4390738855 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 -0.0409809192 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 -0.0849864584 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 0.2985836403 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
8.954702E-04 1.138484E-03 1.197535E-03 2.116134E-03 3.353738E-03
3.641500E-03 4.411735E-03 4.837036E-03 5.507493E-03
Phonon frequencies in cm-1 :
- 1.965330E+02 2.498684E+02 2.628285E+02 4.644378E+02 7.360604E+02
- 7.992168E+02 9.682638E+02 1.061607E+03 1.208755E+03
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.7690981162E+00 5.7690981162E+00 6.6066862442E+00 Bohr
amu 2.43050000E+01 1.08110000E+01
ecut 3.67493260E+01 Hartree
etotal1 -7.1966054296E+00
etotal3 1.3032675364E+01
fcart1 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
fcart3 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
getwfk1 0
getwfk3 1
jdtset 1 3
kpt 0.00000000E+00 0.00000000E+00 4.54545455E-02
6.66666667E-02 0.00000000E+00 4.54545455E-02
1.33333333E-01 0.00000000E+00 4.54545455E-02
2.00000000E-01 0.00000000E+00 4.54545455E-02
2.66666667E-01 0.00000000E+00 4.54545455E-02
3.33333333E-01 0.00000000E+00 4.54545455E-02
4.00000000E-01 0.00000000E+00 4.54545455E-02
4.66666667E-01 0.00000000E+00 4.54545455E-02
6.66666667E-02 6.66666667E-02 4.54545455E-02
1.33333333E-01 6.66666667E-02 4.54545455E-02
2.00000000E-01 6.66666667E-02 4.54545455E-02
2.66666667E-01 6.66666667E-02 4.54545455E-02
3.33333333E-01 6.66666667E-02 4.54545455E-02
4.00000000E-01 6.66666667E-02 4.54545455E-02
4.66666667E-01 6.66666667E-02 4.54545455E-02
1.33333333E-01 1.33333333E-01 4.54545455E-02
2.00000000E-01 1.33333333E-01 4.54545455E-02
2.66666667E-01 1.33333333E-01 4.54545455E-02
3.33333333E-01 1.33333333E-01 4.54545455E-02
4.00000000E-01 1.33333333E-01 4.54545455E-02
2.00000000E-01 2.00000000E-01 4.54545455E-02
2.66666667E-01 2.00000000E-01 4.54545455E-02
3.33333333E-01 2.00000000E-01 4.54545455E-02
4.00000000E-01 2.00000000E-01 4.54545455E-02
2.66666667E-01 2.66666667E-01 4.54545455E-02
3.33333333E-01 2.66666667E-01 4.54545455E-02
3.33333333E-01 3.33333333E-01 4.54545455E-02
0.00000000E+00 0.00000000E+00 1.36363636E-01
6.66666667E-02 0.00000000E+00 1.36363636E-01
1.33333333E-01 0.00000000E+00 1.36363636E-01
2.00000000E-01 0.00000000E+00 1.36363636E-01
2.66666667E-01 0.00000000E+00 1.36363636E-01
3.33333333E-01 0.00000000E+00 1.36363636E-01
4.00000000E-01 0.00000000E+00 1.36363636E-01
4.66666667E-01 0.00000000E+00 1.36363636E-01
6.66666667E-02 6.66666667E-02 1.36363636E-01
1.33333333E-01 6.66666667E-02 1.36363636E-01
2.00000000E-01 6.66666667E-02 1.36363636E-01
2.66666667E-01 6.66666667E-02 1.36363636E-01
3.33333333E-01 6.66666667E-02 1.36363636E-01
4.00000000E-01 6.66666667E-02 1.36363636E-01
4.66666667E-01 6.66666667E-02 1.36363636E-01
1.33333333E-01 1.33333333E-01 1.36363636E-01
2.00000000E-01 1.33333333E-01 1.36363636E-01
2.66666667E-01 1.33333333E-01 1.36363636E-01
3.33333333E-01 1.33333333E-01 1.36363636E-01
4.00000000E-01 1.33333333E-01 1.36363636E-01
2.00000000E-01 2.00000000E-01 1.36363636E-01
2.66666667E-01 2.00000000E-01 1.36363636E-01
3.33333333E-01 2.00000000E-01 1.36363636E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 7.26735487E+01
kptopt 1
kptrlatt 15 0 0 0 15 0 0 0 11
mkmem1 18
mkmem3 19
mkqmem1 18
mkqmem3 19
mk1mem1 18
mk1mem3 19
natom 3
nband 6
nbdbuf1 0
nbdbuf3 2
ndtset 2
ngfft 32 32 40
nkpt 162
nqpt1 0
nqpt3 1
nstep 100
nsym 24
ntype 2
occ 2.000000 2.000000 0.036883 0.036883 0.000000 0.000000
2.000000 2.000000 0.982899 0.225822 0.000000 0.000000
2.000000 2.000000 1.999905 1.856724 0.000000 0.000000
2.000000 2.000000 2.000000 1.999353 0.000000 0.000000
2.000000 2.000000 2.000000 1.999996 0.000000 0.000000
2.000000 2.000000 2.000000 1.999996 0.000000 0.000000
2.000000 2.000000 2.000000 1.995161 0.000000 0.000000
2.000000 2.000000 2.000000 1.094015 0.000000 0.000000
2.000000 2.000000 1.996167 1.751771 0.000000 0.000000
2.000000 2.000000 2.000000 1.999370 0.000000 0.000000
2.000000 2.000000 2.000000 1.999998 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 1.999753 0.000000 0.000000
2.000000 2.000000 2.000000 1.784378 0.000000 0.000000
2.000000 2.000000 2.000000 0.380172 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 1.999961 0.000000 0.000000
2.000000 2.000000 2.000000 1.952533 0.000000 0.000000
2.000000 2.000000 2.000000 0.177828 0.000000 0.000000
2.000000 2.000000 2.000000 1.999979 0.000000 0.000000
2.000000 2.000000 2.000000 1.980224 0.000000 0.000000
2.000000 2.000000 2.000000 0.144306 0.000000 0.000000
2.000000 2.000000 2.000000 0.002696 0.000000 0.000000
2.000000 2.000000 2.000000 0.143346 0.000000 0.000000
2.000000 2.000000 2.000000 0.000146 0.000000 0.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.021644 0.021644 0.000000 0.000000
2.000000 2.000000 0.698465 0.139675 0.000000 0.000000
2.000000 2.000000 1.999807 1.774109 0.000000 0.000000
2.000000 2.000000 2.000000 1.998962 0.000000 0.000000
2.000000 2.000000 2.000000 1.999994 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 1.999999 0.000000 0.000000
2.000000 2.000000 2.000000 1.999417 0.000000 0.000000
2.000000 2.000000 1.992731 1.602673 0.000000 0.000000
2.000000 2.000000 2.000000 1.998877 0.000000 0.000000
2.000000 2.000000 2.000000 1.999997 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 1.999936 0.000000 0.000000
2.000000 2.000000 2.000000 1.996600 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 1.999990 0.000000 0.000000
2.000000 2.000000 2.000000 1.993241 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 1.999996 0.000000 0.000000
2.000000 2.000000 2.000000 1.993559 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 3
optdriver1 0
optdriver3 1
prtden1 1
prtden3 0
rfatpol1 1 1
rfatpol3 1 3
rfdir1 0 0 0
rfdir3 1 1 1
rfphon1 0
rfphon3 1
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
strten1 3.8936060466E-05 3.8936060466E-05 4.0602244072E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 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 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 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 -1 0 0 0 0 -1
1 0 0 -1 -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 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tolvrs1 1.00000000E-18
tolvrs3 1.00000000E-07
tsmear 3.67493260E-03 Hartree
type 1 2 2
wtk 0.00081 0.00485 0.00485 0.00485 0.00485 0.00485
0.00485 0.00485 0.00485 0.00970 0.00970 0.00970
0.00970 0.00970 0.00485 0.00485 0.00970 0.00970
0.00970 0.00970 0.00485 0.00970 0.00970 0.00485
0.00485 0.00970 0.00162 0.00081 0.00485 0.00485
0.00485 0.00485 0.00485 0.00485 0.00485 0.00485
0.00970 0.00970 0.00970 0.00970 0.00970 0.00485
0.00485 0.00970 0.00970 0.00970 0.00970 0.00485
0.00970 0.00970
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7165088029E-16 1.7625783390E+00 1.7480538914E+00
1.5264376178E+00 8.8128916952E-01 1.7480538914E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.2437315439E-16 3.3307903504E+00 3.3033431221E+00
2.8845490581E+00 1.6653951752E+00 3.3033431221E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
znucl 12.00000 5.00000
================================================================================
- Total cpu time (s,m,h): 3520.8 58.68 0.978
- Total wall clock time (s,m,h): 5645.1 94.09 1.568
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls
- fourwf(pot) 232.709 6.6 233.165 4.1 27644
- fourwf(G->r) 49.828 1.4 49.854 0.9 9360
- rwwf 6.604 0.2 171.690 3.0 972
- 47 others 88.121 2.5 154.840 2.7
-
- subtotal 377.262 10.7 609.549 10.8
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 2158.307 61.3 2162.500 38.3 248034
- fourwf(G->r) 472.361 13.4 473.306 8.4 85761
- nonlop(apply) 164.086 4.7 164.368 2.9 210126
- projbd 109.180 3.1 109.355 1.9 433677
- vtowfk3(contrib) 85.367 2.4 85.669 1.5 -9
- fourwf(den) 74.535 2.1 74.510 1.3 14844
- cgwf3-O(npw) 61.365 1.7 61.528 1.1 -9
- nonlop(forces) 58.334 1.7 58.404 1.0 91368
- cgwf-O(npw) 52.182 1.5 52.559 0.9 -9
- vtorho3-kpt loop 36.764 1.0 47.376 0.8 351
- inwffil 34.594 1.0 100.068 1.8 126
- getghc-other 26.740 0.8 26.671 0.5 -9
- fourdp 22.207 0.6 22.340 0.4 2979
- rwwf 14.746 0.4 203.896 3.6 8100
- mkrho/= 12.312 0.3 50.629 0.9 360
- vtorho3:MPI 5.988 0.2 82.852 1.5 351
- vtorho3:synchro 0.135 0.0 183.903 3.3 351
- vtorho:synchro 0.068 0.0 70.418 1.2 171
- 32 others 71.330 2.0 117.547 2.1
- subtotal 3460.602 98.3 4147.899 73.5
-
- Proc. 0 individual time (sec): cpu= 384.5 wall= 627.4
================================================================================
Calculation completed.
Delivered 24 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3520.8 wall= 5646.9
acell 5.7690981162E+00 5.7690981162E+00 6.6066862442E+00
angdeg 90 90 120
xred
0 0 0
1/3 2/3 1/2
2/3 1/3 1/2
natom 3
ntype 2
znucl 12 5
type 1 2*2
# xc, cutoff and k points
ixc 1
ecut 1000 eV
kptopt 1
ngkpt 15 15 11
nshiftk 1
shiftk 2*0.0 0.5
occopt 3
tsmear 0.1 eV
nstep 100
#####
ndtset 2
jdtset 1 3
### DS 1 Getting very well converged wave functions (needed for RF calcs)
tolvrs1 1.0d-18
iscf1 5
prtden1 1
prtwf1 1
### DS3 Response function calculation: E-field perturbation and phonons
rfphon3 1 # Atomic displacement perturbation calc activated
rfatpol3 1 3 # All atoms will be displaced
#rfelfd3 3 # E-field perturbation calc activated
rfdir3 1 1 1 # All three directions considered
nqpt3 1
qpt3 0.0 0.0 0.0 # Gamma point calc
getwfk3 1
#getddk3 2
tolvrs3 1.0d-7
iscf3 5 # Self-consistent calc using algthm 5
- phonons of hexagonal systems: probable bug, Jorge Iniguez, 08/07/2003
- RE: [abinit-forum] phonons of hexagonal systems: probable bug, Artem R. Oganov, 08/08/2003
- RE: [abinit-forum] phonons of hexagonal systems: probable bug, Jorge Iniguez, 08/08/2003
- RE: [abinit-forum] phonons of hexagonal systems: probable bug, Artem R. Oganov, 08/08/2003
- RE: [abinit-forum] phonons of hexagonal systems: probable bug, Jorge Iniguez, 08/08/2003
- RE: [abinit-forum] phonons of hexagonal systems: probable bug, Konstantin Z. Rushchanskii, 08/08/2003
- RE: [abinit-forum] phonons of hexagonal systems: probable bug, Jorge Iniguez, 08/08/2003
- RE: [abinit-forum] phonons of hexagonal systems: probable bug, Artem R. Oganov, 08/08/2003
- RE: [abinit-forum] phonons of hexagonal systems: probable bug, Jorge Iniguez, 08/08/2003
- RE: [abinit-forum] phonons of hexagonal systems: probable bug, Artem R. Oganov, 08/08/2003
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