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|
.Version 5.3.3 of ABINIT
.(sequential version, prepared for a x86_64_linux_pgi computer)
.Copyright (C) 1998-2007 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Fri 23 Feb 2007.
- input file -> /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/v2/Input/t94.in
- output file -> t94.out
- root for input files -> t94i
- root for output files -> t94o
DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
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 = 8 mffmem = 1
P mgfft = 18 mkmem = 4 mpssoang= 3 mpw = 296
mqgrid = 3001 natom = 1 nfft = 5832 nkpt = 4
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
================================================================================
P This job should need less than 2.724 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.147 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 5 ixc = 1 lmnmax = 2
lnmax = 2 mband = 8 mffmem = 1 mgfft = 18
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3
mpw = 296 mqgrid = 3001 natom = 1 nfft = 5832
nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7
================================================================================
P This job should need less than 11.281 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 2.315 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 4.0900000000E+00 4.0900000000E+00 4.0900000000E+00 Bohr
amu 5.86900000E+01
ecut 2.00000000E+01 Hartree
getden1 0
getden2 1
getwfk1 0
getwfk2 1
iscf 5
jdtset 1 2
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
3.75000000E-01 3.75000000E-01 -3.75000000E-01
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 1.63600000E+01
kptopt1 1
kptopt2 3
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem1 4
P mkmem2 64
P mkqmem1 4
P mkqmem2 64
P mk1mem1 4
P mk1mem2 64
natom 1
nband1 8
nband2 8
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 18 18 18
nkpt1 4
nkpt2 64
nqpt1 0
nqpt2 1
nstep1 25
nstep2 18
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 7
optdriver1 0
optdriver2 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00
rfdir1 0 0 0
rfdir2 1 0 0
rfphon1 0
rfphon2 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 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 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolvrs1 1.00000000E-22
tolvrs2 1.00000000E-10
typat 1
wtk1 0.12500 0.37500 0.37500 0.12500
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
znucl 28.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.0900000 0.0000000 0.0000000 G(1)= 0.2444988 0.0000000 0.0000000
R(2)= 0.0000000 4.0900000 0.0000000 G(2)= 0.0000000 0.2444988 0.0000000
R(3)= 0.0000000 0.0000000 4.0900000 G(3)= 0.0000000 0.0000000 0.2444988
Unit cell volume ucvol= 6.8417929E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 20.000 => boxcut(ratio)= 2.18610
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/28ni.pspnc
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/28ni.pspnc
Troullier-Martins psp for element Ni Thu Oct 27 17:35:45 EDT 1994
28.00000 10.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.208 7.754 0 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.322 4.017 1 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 19.888 25.467 1 2.2939080 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.28166113122492 4.34983513722262 7.99170458696768 rchrg,fchrg,qchrg
pspatm: epsatm= 55.54189636
--- l ekb(1:nproj) -->
1 0.797683
2 -7.688688
pspatm: atomic psp has been read and splines computed
5.55418964E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 8 bands with npw= 284 for ikpt= 1
P newkpt: treating 8 bands with npw= 296 for ikpt= 2
P newkpt: treating 8 bands with npw= 288 for ikpt= 3
P newkpt: treating 8 bands with npw= 296 for ikpt= 4
setup2: Arith. and geom. avg. npw (full set) are 291.500 291.463
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -40.237459799958 -4.024E+01 1.202E-01 1.679E+03 0.000E+00 0.000E+00
ETOT 2 -40.639191426993 -4.017E-01 1.783E-03 9.390E+02 0.000E+00 0.000E+00
ETOT 3 -41.598840350463 -9.596E-01 3.539E-02 4.935E+01 0.000E+00 0.000E+00
ETOT 4 -41.642447460655 -4.361E-02 1.832E-03 5.192E+00 0.000E+00 0.000E+00
ETOT 5 -41.643979386691 -1.532E-03 1.334E-04 9.189E-02 0.000E+00 0.000E+00
ETOT 6 -41.643999460636 -2.007E-05 8.517E-05 2.216E-02 0.000E+00 0.000E+00
ETOT 7 -41.644003139285 -3.679E-06 9.750E-06 3.696E-03 0.000E+00 0.000E+00
ETOT 8 -41.644006884997 -3.746E-06 4.661E-06 3.233E-04 0.000E+00 0.000E+00
ETOT 9 -41.644007140364 -2.554E-07 2.815E-06 2.716E-05 0.000E+00 0.000E+00
ETOT 10 -41.644007150027 -9.663E-09 1.419E-06 7.989E-07 0.000E+00 0.000E+00
ETOT 11 -41.644007150206 -1.790E-10 8.211E-07 8.681E-08 0.000E+00 0.000E+00
ETOT 12 -41.644007150282 -7.566E-11 4.337E-07 3.197E-08 0.000E+00 0.000E+00
ETOT 13 -41.644007150296 -1.390E-11 2.457E-07 7.969E-09 0.000E+00 0.000E+00
ETOT 14 -41.644007150302 -5.983E-12 1.327E-07 3.383E-11 0.000E+00 0.000E+00
ETOT 15 -41.644007150302 1.705E-13 7.394E-08 4.056E-12 0.000E+00 0.000E+00
ETOT 16 -41.644007150302 -2.274E-13 4.074E-08 4.615E-12 0.000E+00 0.000E+00
ETOT 17 -41.644007150302 -2.061E-13 2.238E-08 6.822E-13 0.000E+00 0.000E+00
ETOT 18 -41.644007150302 2.913E-13 1.253E-08 1.811E-16 0.000E+00 0.000E+00
ETOT 19 -41.644007150302 1.137E-13 6.801E-09 2.060E-17 0.000E+00 0.000E+00
ETOT 20 -41.644007150302 7.105E-15 3.857E-09 3.065E-17 0.000E+00 0.000E+00
ETOT 21 -41.644007150302 -1.776E-13 2.072E-09 1.755E-18 0.000E+00 0.000E+00
ETOT 22 -41.644007150302 -1.421E-14 1.188E-09 1.018E-20 0.000E+00 0.000E+00
ETOT 23 -41.644007150302 1.563E-13 6.330E-10 2.406E-20 0.000E+00 0.000E+00
ETOT 24 -41.644007150302 2.842E-14 3.659E-10 2.174E-20 0.000E+00 0.000E+00
ETOT 25 -41.644007150302 -2.842E-13 1.937E-10 8.659E-22 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.60815719E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.60815719E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.60815719E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 25 was not enough SCF cycles to converge;
potential residual= 8.659E-22 exceeds tolvrs= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.0536E-12; max= 1.9372E-10
0.1250 0.1250 0.1250 1 5.43162E-21 kpt; spin; max resid(k); each band:
1.13E-26 3.74E-27 3.71E-27 1.12E-27 1.05E-27 1.06E-27 5.43E-21 1.03E-23
0.3750 0.1250 0.1250 1 1.93716E-10 kpt; spin; max resid(k); each band:
9.35E-26 1.47E-27 2.99E-26 6.66E-28 3.95E-27 3.03E-26 1.75E-26 1.94E-10
0.3750 0.3750 0.1250 1 7.38858E-26 kpt; spin; max resid(k); each band:
3.48E-26 1.81E-26 2.57E-27 7.36E-27 6.84E-27 1.78E-26 5.84E-27 7.39E-26
0.3750 0.3750 0.3750 1 2.41589E-26 kpt; spin; max resid(k); each band:
4.88E-27 1.62E-27 1.67E-27 2.17E-26 2.19E-26 4.76E-27 2.31E-26 2.42E-26
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.090000000000 4.090000000000 4.090000000000 bohr
= 2.164334792172 2.164334792172 2.164334792172 angstroms
prteigrs : about to open file t94o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.20319 Average Vxc (hartree)= -0.54256
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.51090 -0.34324 -0.34324 -0.22277 -0.21748 -0.21748 0.49271 0.49271
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.51116 1.38663 1.38663 0.00000 0.00000
kpt# 2, nband= 8, wtk= 0.37500, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.39573 -0.33196 -0.31997 -0.27428 -0.22382 -0.21166 0.08219 0.64892
occupation numbers for kpt# 2
2.00000 1.99999 1.99996 1.98804 1.53426 1.23531 0.00000 0.00000
kpt# 3, nband= 8, wtk= 0.37500, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-0.38185 -0.31603 -0.26519 -0.26388 -0.22723 -0.11143 0.11736 0.32206
occupation numbers for kpt# 3
2.00000 1.99993 1.97161 1.96811 1.60454 0.00118 0.00000 0.00000
kpt# 4, nband= 8, wtk= 0.12500, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-0.36601 -0.33637 -0.33637 -0.21816 -0.21816 0.03302 0.31089 0.31089
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 1.40337 1.40337 0.00000 0.00000 0.00000
,Min el dens= 5.9721E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
, next min= 2.0969E-02 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0291E+00 el/bohr^3 at reduced coord. 0.8889 0.8889 0.8889
, next max= 1.0291E+00 el/bohr^3 at reduced coord. 0.1111 0.8889 0.8889
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.79670062961061E+01
Hartree energy = 6.06681114427427E+00
XC energy = -1.52585715669503E+01
Ewald energy = -3.46857882577089E+01
PspCore energy = 8.11803238881760E+00
Loc. psp. energy= -4.88549264871738E+00
NL psp energy= -3.89314166777101E+01
>>>>> Internal E= -4.16094193218887E+01
-kT*entropy = -3.45878284131088E-02
>>>>>>>>> Etotal= -4.16440071503018E+01
Other information on the energy :
Total energy(eV)= -1.13319109068761E+03 ; Band energy (Ha)= -3.0210860867E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.60815719E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.60815719E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.60815719E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.6735E+02 GPa]
- sigma(1 1)= 7.67346237E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.67346237E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.67346237E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.0900000 0.0000000 0.0000000 G(1)= 0.2444988 0.0000000 0.0000000
R(2)= 0.0000000 4.0900000 0.0000000 G(2)= 0.0000000 0.2444988 0.0000000
R(3)= 0.0000000 0.0000000 4.0900000 G(3)= 0.0000000 0.0000000 0.2444988
Unit cell volume ucvol= 6.8417929E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 20.000 => boxcut(ratio)= 2.06465
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t94o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 1 284
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 2 296
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 3 296
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 4 284
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 5 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 6 288
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 7 288
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 8 296
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 9 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 10 288
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 11 288
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 12 296
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 13 284
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 14 296
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 15 296
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 16 284
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 17 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 18 288
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 19 288
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 20 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 21 288
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 22 296
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 23 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 24 288
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 25 288
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 26 296
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 27 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 28 288
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 29 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 30 288
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 31 288
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 32 296
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 33 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 34 288
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 35 288
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 36 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 37 288
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 38 296
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 39 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 40 288
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 41 288
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 42 296
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 43 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 44 288
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 45 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 46 288
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 47 288
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 48 296
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 49 284
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 50 296
- newkpt : prtvol=0 or 1, do not print more k-points.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 8 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 12 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t94o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 1 284
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 2 296
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 3 296
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 4 284
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 5 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 6 288
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 7 288
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 8 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 9 288
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 10 296
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 11 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 12 288
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t94o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 1 296
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 2 284
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 3 284
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 4 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 5 288
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 6 296
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 7 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 8 288
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 9 296
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 10 288
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 11 288
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 12 296
loper3 : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+01 and 1.000000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 296 for ikpt= 1
P newkpt: treating 8 bands with npw= 284 for ikpt= 2
P newkpt: treating 8 bands with npw= 284 for ikpt= 3
P newkpt: treating 8 bands with npw= 296 for ikpt= 4
P newkpt: treating 8 bands with npw= 288 for ikpt= 5
P newkpt: treating 8 bands with npw= 296 for ikpt= 6
P newkpt: treating 8 bands with npw= 296 for ikpt= 7
P newkpt: treating 8 bands with npw= 288 for ikpt= 8
P newkpt: treating 8 bands with npw= 296 for ikpt= 9
P newkpt: treating 8 bands with npw= 288 for ikpt= 10
P newkpt: treating 8 bands with npw= 288 for ikpt= 11
P newkpt: treating 8 bands with npw= 296 for ikpt= 12
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 4660.6763675169 -2.039E+03 1.397E+01 9.477E+06
ETOT 2 2250.2910061740 -2.410E+03 1.863E+00 4.099E+06
ETOT 3 13.952943576163 -2.236E+03 3.020E-01 1.446E+04
ETOT 4 5.4919099719149 -8.461E+00 3.172E-02 7.036E+03
ETOT 5 1.9106657318902 -3.581E+00 5.970E-04 4.727E+00
ETOT 6 1.9097203508649 -9.454E-04 1.828E-06 1.933E+00
ETOT 7 1.9086943744136 -1.026E-03 6.952E-07 1.247E-01
ETOT 8 1.9086394545815 -5.492E-05 7.948E-08 2.114E-02
ETOT 9 1.9086321102554 -7.344E-06 5.482E-09 1.541E-03
ETOT 10 1.9086309626504 -1.148E-06 1.527E-09 5.977E-05
ETOT 11 1.9086309354947 -2.716E-08 6.586E-11 1.857E-06
ETOT 12 1.9086309348208 -6.739E-10 1.900E-12 1.434E-07
ETOT 13 1.9086309347680 -5.275E-11 4.214E-14 4.347E-08
ETOT 14 1.9086309348335 6.548E-11 2.454E-14 1.249E-07
ETOT 15 1.9086309347635 -7.003E-11 1.402E-14 3.303E-08
ETOT 16 1.9086309348308 6.730E-11 1.132E-14 1.057E-07
ETOT 17 1.9086309347508 -8.004E-11 1.986E-15 2.079E-09
ETOT 18 1.9086309347635 1.273E-11 9.326E-17 1.955E-08
scprqt: WARNING -
nstep= 18 was not enough SCF cycles to converge;
potential residual= 1.955E-08 exceeds tolvrs= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -2.5000E-02; max= 9.3258E-17
0.1250 0.1250 0.1250 1 5.94537E-17 kpt; spin; max resid(k); each band:
5.11E-18 2.27E-17 4.53E-18 1.07E-17 1.46E-17 5.95E-17-1.00E-01-1.00E-01
0.3750 0.1250 0.1250 1 9.17997E-17 kpt; spin; max resid(k); each band:
8.86E-18 2.12E-17 1.39E-17 3.82E-17 6.31E-17 9.18E-17-1.00E-01-1.00E-01
-0.3750 0.1250 0.1250 1 9.32584E-17 kpt; spin; max resid(k); each band:
8.87E-18 2.13E-17 1.46E-17 3.76E-17 6.26E-17 9.33E-17-1.00E-01-1.00E-01
-0.1250 0.1250 0.1250 1 6.10178E-17 kpt; spin; max resid(k); each band:
5.12E-18 2.25E-17 4.58E-18 1.05E-17 1.48E-17 6.10E-17-1.00E-01-1.00E-01
0.1250 0.3750 0.1250 1 5.86209E-17 kpt; spin; max resid(k); each band:
9.66E-18 4.75E-17 2.20E-17 5.86E-17 5.52E-17 5.94E-18-1.00E-01-1.00E-01
0.3750 0.3750 0.1250 1 6.14625E-17 kpt; spin; max resid(k); each band:
4.95E-18 1.82E-17 2.11E-17 1.24E-17 3.15E-17 6.15E-17-1.00E-01-1.00E-01
-0.3750 0.3750 0.1250 1 6.05573E-17 kpt; spin; max resid(k); each band:
4.88E-18 1.79E-17 2.13E-17 1.28E-17 3.05E-17 6.06E-17-1.00E-01-1.00E-01
-0.1250 0.3750 0.1250 1 5.77052E-17 kpt; spin; max resid(k); each band:
9.57E-18 4.59E-17 2.26E-17 5.77E-17 5.53E-17 5.92E-18-1.00E-01-1.00E-01
0.1250 0.3750 0.3750 1 7.96520E-17 kpt; spin; max resid(k); each band:
1.82E-17 1.98E-17 1.36E-17 7.97E-17 1.19E-17 1.24E-17-1.00E-01-1.00E-01
0.3750 0.3750 0.3750 1 1.37622E-16 kpt; spin; max resid(k); each band:
1.04E-17 3.02E-17 6.56E-18 1.38E-17 1.38E-16 1.78E-17-1.00E-01-1.00E-01
-0.3750 0.3750 0.3750 1 1.33850E-16 kpt; spin; max resid(k); each band:
1.04E-17 2.95E-17 6.67E-18 1.35E-17 1.34E-16 1.89E-17-1.00E-01-1.00E-01
-0.1250 0.3750 0.3750 1 7.82826E-17 kpt; spin; max resid(k); each band:
1.77E-17 1.90E-17 1.39E-17 7.83E-17 1.17E-17 1.25E-17-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.93975172E+03 eigvalue= 2.36604346E+02 local= -3.16744299E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -8.65732160E+02 Hartree= 5.61022492E+02 xc= -7.08714115E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.11987051E+01 enl0= 5.19725016E+01 enl1= -1.25302757E+04
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.69800393E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 8.08533845E+01 fr.nonlo= 6.24929462E+03 Ewald= 3.39272206E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.00167933E+02 frxc 2 = 1.30660278E+02
Resulting in :
2DEtotal= 0.1908630935E+01 Ha. Also 2DEtotal= 0.519364902344E+02 eV
(2DErelax= -6.6980039294E+03 Ha. 2DEnonrelax= 6.6999125603E+03 Ha)
( non-var. 2DEtotal : 1.9086350843E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 1.9086350843 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 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 0.1140975415 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 1.032704E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 2.266524E+02
chkph3 : WARNING -
The dynamical matrix was incomplete : phonon frequencies may be wrong ...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 4.0900000000E+00 4.0900000000E+00 4.0900000000E+00 Bohr
amu 5.86900000E+01
ecut 2.00000000E+01 Hartree
etotal1 -4.1644007150E+01
etotal2 1.9086309348E+00
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
getden1 0
getden2 1
getwfk1 0
getwfk2 1
iscf 5
jdtset 1 2
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
3.75000000E-01 3.75000000E-01 -3.75000000E-01
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 1.63600000E+01
kptopt1 1
kptopt2 3
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem1 4
P mkmem2 64
P mkqmem1 4
P mkqmem2 64
P mk1mem1 4
P mk1mem2 64
natom 1
nband1 8
nband2 8
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 18 18 18
nkpt1 4
nkpt2 64
nqpt1 0
nqpt2 1
nstep1 25
nstep2 18
nsym 48
ntypat 1
occ1 2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
0.000000 0.000000
occ2 2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
0.000000 0.000000
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
0.000000 0.000000
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
0.000000 0.000000
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
0.000000 0.000000
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
0.000000 0.000000
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 7
optdriver1 0
optdriver2 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00
rfdir1 0 0 0
rfdir2 1 0 0
rfphon1 0
rfphon2 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
strten1 2.6081571871E-02 2.6081571871E-02 2.6081571871E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 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 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolvrs1 1.00000000E-22
tolvrs2 1.00000000E-10
typat 1
wtk1 0.12500 0.37500 0.37500 0.12500
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
znucl 28.00000
================================================================================
- Total cpu time (s,m,h): 37.9 0.63 0.011
- Total wall clock time (s,m,h): 38.3 0.64 0.011
- 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) 20.190 53.3 20.369 53.2 11770
- fourwf(G->r) 3.420 9.0 3.549 9.3 3780
- nonlop(apply) 2.730 7.2 2.791 7.3 10042
- projbd 2.450 6.5 2.486 6.5 20480
- nonlop(forces) 1.160 3.1 1.122 2.9 2816
- pspini 1.000 2.6 1.013 2.6 2
- cgwf3-O(npw) 0.780 2.1 0.815 2.1 -1
- getghc-other 0.640 1.7 0.584 1.5 -1
- vtowfk3(contrib) 0.580 1.5 0.526 1.4 -1
- fourwf(den) 0.540 1.4 0.566 1.5 574
- timing timab 0.460 1.2 0.467 1.2 9
- invars2 0.400 1.1 0.401 1.0 2
- forces 0.290 0.8 0.283 0.7 25
- vtorho3-kpt loop 0.290 0.8 0.252 0.7 18
- fourdp 0.240 0.6 0.291 0.8 226
- inwffil 0.210 0.6 0.224 0.6 5
- vtowfk(ssdiag) 0.130 0.3 0.200 0.5 -1
- 49 others 1.020 2.7 0.977 2.6
- subtotal 36.530 96.5 36.916 96.5
================================================================================
Calculation completed.
.Delivered 9 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 37.9 wall= 38.3
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