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.Version 8.2.1 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel14.0 computer)
.Copyright (C) 1998-2016 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 30 May 2017.
- ( at 18h48 )
- input file -> t02.in
- output file -> t02.out
- root for input files -> TMP/t02_input
- root for output files -> TMP/t02_output
Symmetries : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 40 mpssoang = 3 mqgrid = 3001
natom = 31 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 2
- mband = 192 mffmem = 1 mkmem = 1
mpw = 123 nfft = 12800 nkpt = 1
Pmy_natom= 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 45 nfftf = 18225
================================================================================
P This job should need less than 13.780 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.804 Mbytes ; DEN or POT disk file : 0.141 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =112 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 1
-
-outvars: echo values of preprocessed input variables --------
- iomode 1
acell 1.5340000000E+01 1.5340000000E+01 1.5340000000E+01 Bohr
amu 1.96966540E+02
autoparal 1
chksymbreak 0
ecut 8.00000000E+00 Hartree
- fftalg 401
densfor_pred 6
istwfk 1
ixc 11
kptopt 0
P mkmem 1
natom 31
nband 192
ngfft 40 40 40
ngfftdg 45 45 45
nkpt 1
- npband 6
- npfft 5
nstep 20
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
paral_kgb 1
pawecutdg 1.00000000E+01 Hartree
pawmixdg 1
prtden 0
prteig 0
prtwf 0
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
toldfe 1.00000000E-05 Hartree
tsmear 2.00000000E-03 Hartree
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1
useylm 1
wfoptalg 14
xangst 2.0293945949E+00 2.0293945949E+00 0.0000000000E+00
2.0293945949E+00 0.0000000000E+00 2.0293945949E+00
0.0000000000E+00 2.0293945949E+00 2.0293945949E+00
0.0000000000E+00 0.0000000000E+00 4.0587891899E+00
2.0293945949E+00 2.0293945949E+00 4.0587891899E+00
2.0293945949E+00 0.0000000000E+00 6.0881837848E+00
0.0000000000E+00 2.0293945949E+00 6.0881837848E+00
0.0000000000E+00 4.0587891899E+00 0.0000000000E+00
2.0293945949E+00 6.0881837848E+00 0.0000000000E+00
2.0293945949E+00 4.0587891899E+00 2.0293945949E+00
0.0000000000E+00 6.0881837848E+00 2.0293945949E+00
0.0000000000E+00 4.0587891899E+00 4.0587891899E+00
2.0293945949E+00 6.0881837848E+00 4.0587891899E+00
2.0293945949E+00 4.0587891899E+00 6.0881837848E+00
0.0000000000E+00 6.0881837848E+00 6.0881837848E+00
4.0587891899E+00 0.0000000000E+00 0.0000000000E+00
6.0881837848E+00 2.0293945949E+00 0.0000000000E+00
6.0881837848E+00 0.0000000000E+00 2.0293945949E+00
4.0587891899E+00 2.0293945949E+00 2.0293945949E+00
4.0587891899E+00 0.0000000000E+00 4.0587891899E+00
6.0881837848E+00 2.0293945949E+00 4.0587891899E+00
6.0881837848E+00 0.0000000000E+00 6.0881837848E+00
4.0587891899E+00 2.0293945949E+00 6.0881837848E+00
4.0587891899E+00 4.0587891899E+00 0.0000000000E+00
6.0881837848E+00 6.0881837848E+00 0.0000000000E+00
6.0881837848E+00 4.0587891899E+00 2.0293945949E+00
4.0587891899E+00 6.0881837848E+00 2.0293945949E+00
4.0587891899E+00 4.0587891899E+00 4.0587891899E+00
6.0881837848E+00 6.0881837848E+00 4.0587891899E+00
6.0881837848E+00 4.0587891899E+00 6.0881837848E+00
4.0587891899E+00 6.0881837848E+00 6.0881837848E+00
xcart 3.8350000000E+00 3.8350000000E+00 0.0000000000E+00
3.8350000000E+00 0.0000000000E+00 3.8350000000E+00
0.0000000000E+00 3.8350000000E+00 3.8350000000E+00
0.0000000000E+00 0.0000000000E+00 7.6700000000E+00
3.8350000000E+00 3.8350000000E+00 7.6700000000E+00
3.8350000000E+00 0.0000000000E+00 1.1505000000E+01
0.0000000000E+00 3.8350000000E+00 1.1505000000E+01
0.0000000000E+00 7.6700000000E+00 0.0000000000E+00
3.8350000000E+00 1.1505000000E+01 0.0000000000E+00
3.8350000000E+00 7.6700000000E+00 3.8350000000E+00
0.0000000000E+00 1.1505000000E+01 3.8350000000E+00
0.0000000000E+00 7.6700000000E+00 7.6700000000E+00
3.8350000000E+00 1.1505000000E+01 7.6700000000E+00
3.8350000000E+00 7.6700000000E+00 1.1505000000E+01
0.0000000000E+00 1.1505000000E+01 1.1505000000E+01
7.6700000000E+00 0.0000000000E+00 0.0000000000E+00
1.1505000000E+01 3.8350000000E+00 0.0000000000E+00
1.1505000000E+01 0.0000000000E+00 3.8350000000E+00
7.6700000000E+00 3.8350000000E+00 3.8350000000E+00
7.6700000000E+00 0.0000000000E+00 7.6700000000E+00
1.1505000000E+01 3.8350000000E+00 7.6700000000E+00
1.1505000000E+01 0.0000000000E+00 1.1505000000E+01
7.6700000000E+00 3.8350000000E+00 1.1505000000E+01
7.6700000000E+00 7.6700000000E+00 0.0000000000E+00
1.1505000000E+01 1.1505000000E+01 0.0000000000E+00
1.1505000000E+01 7.6700000000E+00 3.8350000000E+00
7.6700000000E+00 1.1505000000E+01 3.8350000000E+00
7.6700000000E+00 7.6700000000E+00 7.6700000000E+00
1.1505000000E+01 1.1505000000E+01 7.6700000000E+00
1.1505000000E+01 7.6700000000E+00 1.1505000000E+01
7.6700000000E+00 1.1505000000E+01 1.1505000000E+01
xred 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00
2.5000000000E-01 0.0000000000E+00 2.5000000000E-01
0.0000000000E+00 2.5000000000E-01 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 5.0000000000E-01
2.5000000000E-01 0.0000000000E+00 7.5000000000E-01
0.0000000000E+00 2.5000000000E-01 7.5000000000E-01
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
2.5000000000E-01 7.5000000000E-01 0.0000000000E+00
2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
0.0000000000E+00 7.5000000000E-01 2.5000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
2.5000000000E-01 5.0000000000E-01 7.5000000000E-01
0.0000000000E+00 7.5000000000E-01 7.5000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
7.5000000000E-01 2.5000000000E-01 0.0000000000E+00
7.5000000000E-01 0.0000000000E+00 2.5000000000E-01
5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
7.5000000000E-01 0.0000000000E+00 7.5000000000E-01
5.0000000000E-01 2.5000000000E-01 7.5000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
7.5000000000E-01 7.5000000000E-01 0.0000000000E+00
7.5000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 7.5000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
7.5000000000E-01 7.5000000000E-01 5.0000000000E-01
7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
znucl 79.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- nproc = 30
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 15.3400000 0.0000000 0.0000000 G(1)= 0.0651890 0.0000000 0.0000000
R(2)= 0.0000000 15.3400000 0.0000000 G(2)= 0.0000000 0.0651890 0.0000000
R(3)= 0.0000000 0.0000000 15.3400000 G(3)= 0.0000000 0.0000000 0.0651890
Unit cell volume ucvol= 3.6097413E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04797
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45
ecut(hartree)= 10.000 => boxcut(ratio)= 2.01494
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is PSEUDO/au.paw
- pspatm: opening atomic psp file PSEUDO/au.paw
- Paw atomic data for element Au - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
- 79.00000 11.00000 20090122 znucl, zion, pspdat
7 11 2 0 1005 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.50000000
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1005 , AA= 0.12544E-03 BB= 0.99099E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1000 , AA= 0.12544E-03 BB= 0.99099E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1079 , AA= 0.12544E-03 BB= 0.99099E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1139 , AA= 0.12544E-03 BB= 0.99099E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.26412037
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.11823415E+05 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 123.000 123.000
================================================================================
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -1051.4081442210 -1.051E+03 4.768E-02 3.327E+01
ETOT 2 -1058.0060421538 -6.598E+00 1.651E-02 8.101E+00
ETOT 3 -1057.6583590776 3.477E-01 4.703E-03 6.770E-01
ETOT 4 -1057.8006625976 -1.423E-01 2.658E-04 3.515E-01
ETOT 5 -1057.7880560728 1.261E-02 8.008E-05 9.075E-02
ETOT 6 -1057.7857727381 2.283E-03 4.662E-05 1.101E-02
ETOT 7 -1057.7853482234 4.245E-04 2.198E-05 4.112E-03
ETOT 8 -1057.7858607295 -5.125E-04 1.504E-05 6.119E-03
ETOT 9 -1057.7856129955 2.477E-04 7.107E-06 2.509E-04
ETOT 10 -1057.7856461360 -3.314E-05 4.497E-06 8.131E-05
ETOT 11 -1057.7856456916 4.444E-07 2.140E-06 7.103E-06
ETOT 12 -1057.7856465912 -8.996E-07 1.314E-06 2.117E-06
At SCF step 12, etot is converged :
for the second time, diff in etot= 8.996E-07 < toldfe= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.00101468E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.00101468E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.00101468E-04 sigma(2 1)= 0.00000000E+00
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.50000 9.45607241
2 2.50000 9.45607241
3 2.50000 9.45607241
4 2.50000 9.52021882
5 2.50000 9.51312767
6 2.50000 9.45607241
7 2.50000 9.45607241
8 2.50000 9.52021882
9 2.50000 9.45607241
10 2.50000 9.51312767
11 2.50000 9.45607241
12 2.50000 9.53436662
13 2.50000 9.51312767
14 2.50000 9.51312767
15 2.50000 9.45607241
16 2.50000 9.52021882
17 2.50000 9.45607241
18 2.50000 9.45607241
19 2.50000 9.51312767
20 2.50000 9.53436662
21 2.50000 9.51312767
22 2.50000 9.45607241
23 2.50000 9.51312767
24 2.50000 9.53436662
25 2.50000 9.45607241
26 2.50000 9.51312767
27 2.50000 9.51312767
28 2.50000 9.49757055
29 2.50000 9.51312767
30 2.50000 9.51312767
31 2.50000 9.51312767
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 121.947244245463963
Compensation charge over fine fft grid = 121.946457879102994
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48026 -2.06766 0.00007 0.00000 0.00007 -0.00103 0.00000 -0.00103 -0.00019 0.00000 0.00026 0.00000 ...
-2.06766 10.22895 -0.00030 0.00000 -0.00030 0.00442 0.00000 0.00442 0.00055 0.00000 -0.00078 0.00000 ...
0.00007 -0.00030 0.04606 0.00000 -0.00002 -0.65659 0.00000 0.00029 0.00001 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00000 0.04610 0.00000 0.00000 -0.65727 0.00000 0.00000 -0.00001 0.00000 -0.00001 ...
0.00007 -0.00030 -0.00002 0.00000 0.04606 0.00029 0.00000 -0.65659 0.00001 0.00000 -0.00001 0.00000 ...
-0.00103 0.00442 -0.65659 0.00000 0.00029 11.72973 0.00000 -0.00454 -0.00003 0.00000 0.00005 0.00000 ...
0.00000 0.00000 0.00000 -0.65727 0.00000 0.00000 11.74046 0.00000 0.00000 0.00011 0.00000 0.00011 ...
-0.00103 0.00442 0.00029 0.00000 -0.65659 -0.00454 0.00000 11.72973 -0.00003 0.00000 0.00005 0.00000 ...
-0.00019 0.00055 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00003 -0.31476 0.00000 -0.00035 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00000 0.00000 -0.31558 0.00000 -0.00004 ...
0.00026 -0.00078 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00005 -0.00035 0.00000 -0.31472 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00000 0.00000 -0.00004 0.00000 -0.31558 ...
... only 12 components have been written...
Atom # 31
0.48112 -2.07131 0.00001 0.00001 0.00000 -0.00012 -0.00012 0.00000 0.00000 0.00004 -0.00007 0.00000 ...
-2.07131 10.24418 -0.00003 -0.00003 0.00000 0.00049 0.00049 0.00000 0.00000 -0.00009 0.00022 0.00000 ...
0.00001 -0.00003 0.04607 -0.00000 0.00000 -0.65708 0.00003 0.00000 0.00000 0.00001 -0.00000 0.00000 ...
0.00001 -0.00003 -0.00000 0.04607 0.00000 0.00003 -0.65708 0.00000 0.00000 0.00001 0.00001 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04609 0.00000 0.00000 -0.65751 0.00001 0.00000 0.00000 0.00001 ...
-0.00012 0.00049 -0.65708 0.00003 0.00000 11.74029 -0.00026 0.00000 0.00000 -0.00013 0.00000 0.00000 ...
-0.00012 0.00049 0.00003 -0.65708 0.00000 -0.00026 11.74029 0.00000 0.00000 -0.00013 -0.00005 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.65751 0.00000 0.00000 11.74698 -0.00008 0.00000 0.00000 -0.00008 ...
0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.31725 0.00000 0.00000 -0.00021 ...
0.00004 -0.00009 0.00001 0.00001 0.00000 -0.00013 -0.00013 0.00000 0.00000 -0.31696 -0.00005 0.00000 ...
-0.00007 0.00022 -0.00000 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 -0.31659 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00021 0.00000 0.00000 -0.31725 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.20240 0.01119 0.05398 0.00000 0.05398 0.00034 0.00000 0.00034 0.02541 0.00000 -0.04287 0.00000 ...
0.01119 0.00021 0.00120 0.00000 0.00120 0.00001 0.00000 0.00001 -0.00047 0.00000 0.00052 0.00000 ...
0.05398 0.00120 1.17911 0.00000 -0.14265 0.00410 0.00000 -0.00050 -0.02177 0.00000 0.00847 0.00000 ...
0.00000 0.00000 0.00000 1.35807 0.00000 0.00000 0.00470 0.00000 0.00000 0.00524 0.00000 0.00524 ...
0.05398 0.00120 -0.14265 0.00000 1.17911 -0.00050 0.00000 0.00410 -0.02177 0.00000 0.00847 0.00000 ...
0.00034 0.00001 0.00410 0.00000 -0.00050 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00000 0.00470 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00007 0.00000 -0.00007 ...
0.00034 0.00001 -0.00050 0.00000 0.00410 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 ...
0.02541 -0.00047 -0.02177 0.00000 -0.02177 0.00000 0.00000 0.00000 1.95595 0.00000 -0.01695 0.00000 ...
0.00000 0.00000 0.00000 0.00524 0.00000 0.00000 -0.00007 0.00000 0.00000 1.91181 0.00000 -0.01484 ...
-0.04287 0.00052 0.00847 0.00000 0.00847 -0.00001 0.00000 -0.00001 -0.01695 0.00000 1.97579 0.00000 ...
0.00000 0.00000 0.00000 0.00524 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.01484 0.00000 1.91181 ...
... only 12 components have been written...
Atom # 31
1.19565 0.01203 -0.01066 -0.01066 0.00000 -0.00004 -0.00004 0.00000 0.00000 -0.00113 0.01469 0.00000 ...
0.01203 0.00023 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00012 0.00000 ...
-0.01066 0.00008 1.34127 0.02918 0.00000 0.00462 0.00004 0.00000 0.00000 -0.01802 -0.00362 0.00000 ...
-0.01066 0.00008 0.02918 1.34127 0.00000 0.00004 0.00462 0.00000 0.00000 -0.01802 0.00860 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.36507 0.00000 0.00000 0.00473 0.00118 0.00000 0.00000 0.00118 ...
-0.00004 0.00000 0.00462 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 ...
-0.00004 0.00000 0.00004 0.00462 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00007 -0.00002 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00473 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.00000 0.00000 0.00118 0.00000 0.00000 -0.00002 1.91800 0.00000 0.00000 -0.01299 ...
-0.00113 -0.00015 -0.01802 -0.01802 0.00000 -0.00007 -0.00007 0.00000 0.00000 1.93429 0.00046 0.00000 ...
0.01469 -0.00012 -0.00362 0.00860 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00046 1.95085 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00118 0.00000 0.00000 -0.00002 -0.01299 0.00000 0.00000 1.91800 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.9631E-09; max= 1.3140E-06
reduced coordinates (array xred) for 31 atoms
0.250000000000 0.250000000000 0.000000000000
0.250000000000 0.000000000000 0.250000000000
0.000000000000 0.250000000000 0.250000000000
0.000000000000 0.000000000000 0.500000000000
0.250000000000 0.250000000000 0.500000000000
0.250000000000 0.000000000000 0.750000000000
0.000000000000 0.250000000000 0.750000000000
0.000000000000 0.500000000000 0.000000000000
0.250000000000 0.750000000000 0.000000000000
0.250000000000 0.500000000000 0.250000000000
0.000000000000 0.750000000000 0.250000000000
0.000000000000 0.500000000000 0.500000000000
0.250000000000 0.750000000000 0.500000000000
0.250000000000 0.500000000000 0.750000000000
0.000000000000 0.750000000000 0.750000000000
0.500000000000 0.000000000000 0.000000000000
0.750000000000 0.250000000000 0.000000000000
0.750000000000 0.000000000000 0.250000000000
0.500000000000 0.250000000000 0.250000000000
0.500000000000 0.000000000000 0.500000000000
0.750000000000 0.250000000000 0.500000000000
0.750000000000 0.000000000000 0.750000000000
0.500000000000 0.250000000000 0.750000000000
0.500000000000 0.500000000000 0.000000000000
0.750000000000 0.750000000000 0.000000000000
0.750000000000 0.500000000000 0.250000000000
0.500000000000 0.750000000000 0.250000000000
0.500000000000 0.500000000000 0.500000000000
0.750000000000 0.750000000000 0.500000000000
0.750000000000 0.500000000000 0.750000000000
0.500000000000 0.750000000000 0.750000000000
rms dE/dt= 6.7797E-02; max dE/dt= 1.2979E-01; dE/dt below (all hartree)
1 0.129789071176 0.129789071176 0.000000000000
2 0.129789071176 0.000000000000 0.129789071176
3 0.000000000000 0.129789071176 0.129789071176
4 0.000000000000 0.000000000000 0.000000000000
5 0.031080300934 0.031080300934 0.000000000000
6 0.129789071176 0.000000000000 -0.129789071176
7 0.000000000000 0.129789071176 -0.129789071176
8 0.000000000000 0.000000000000 0.000000000000
9 0.129789071176 -0.129789071176 0.000000000000
10 0.031080300934 0.000000000000 0.031080300934
11 0.000000000000 -0.129789071176 0.129789071176
12 0.000000000000 0.000000000000 0.000000000000
13 0.031080300934 -0.031080300934 0.000000000000
14 0.031080300934 0.000000000000 -0.031080300934
15 0.000000000000 -0.129789071176 -0.129789071176
16 0.000000000000 0.000000000000 0.000000000000
17 -0.129789071176 0.129789071176 0.000000000000
18 -0.129789071176 0.000000000000 0.129789071176
19 0.000000000000 0.031080300934 0.031080300934
20 0.000000000000 0.000000000000 0.000000000000
21 -0.031080300934 0.031080300934 0.000000000000
22 -0.129789071176 0.000000000000 -0.129789071176
23 0.000000000000 0.031080300934 -0.031080300934
24 0.000000000000 0.000000000000 0.000000000000
25 -0.129789071176 -0.129789071176 0.000000000000
26 -0.031080300934 0.000000000000 0.031080300934
27 0.000000000000 -0.031080300934 0.031080300934
28 0.000000000000 0.000000000000 0.000000000000
29 -0.031080300934 -0.031080300934 0.000000000000
30 -0.031080300934 0.000000000000 -0.031080300934
31 0.000000000000 -0.031080300934 -0.031080300934
cartesian coordinates (angstrom) at end:
1 2.02939459494265 2.02939459494265 0.00000000000000
2 2.02939459494265 0.00000000000000 2.02939459494265
3 0.00000000000000 2.02939459494265 2.02939459494265
4 0.00000000000000 0.00000000000000 4.05878918988530
5 2.02939459494265 2.02939459494265 4.05878918988530
6 2.02939459494265 0.00000000000000 6.08818378482795
7 0.00000000000000 2.02939459494265 6.08818378482795
8 0.00000000000000 4.05878918988530 0.00000000000000
9 2.02939459494265 6.08818378482795 0.00000000000000
10 2.02939459494265 4.05878918988530 2.02939459494265
11 0.00000000000000 6.08818378482795 2.02939459494265
12 0.00000000000000 4.05878918988530 4.05878918988530
13 2.02939459494265 6.08818378482795 4.05878918988530
14 2.02939459494265 4.05878918988530 6.08818378482795
15 0.00000000000000 6.08818378482795 6.08818378482795
16 4.05878918988530 0.00000000000000 0.00000000000000
17 6.08818378482795 2.02939459494265 0.00000000000000
18 6.08818378482795 0.00000000000000 2.02939459494265
19 4.05878918988530 2.02939459494265 2.02939459494265
20 4.05878918988530 0.00000000000000 4.05878918988530
21 6.08818378482795 2.02939459494265 4.05878918988530
22 6.08818378482795 0.00000000000000 6.08818378482795
23 4.05878918988530 2.02939459494265 6.08818378482795
24 4.05878918988530 4.05878918988530 0.00000000000000
25 6.08818378482795 6.08818378482795 0.00000000000000
26 6.08818378482795 4.05878918988530 2.02939459494265
27 4.05878918988530 6.08818378482795 2.02939459494265
28 4.05878918988530 4.05878918988530 4.05878918988530
29 6.08818378482795 6.08818378482795 4.05878918988530
30 6.08818378482795 4.05878918988530 6.08818378482795
31 4.05878918988530 6.08818378482795 6.08818378482795
cartesian forces (hartree/bohr) at end:
1 -0.00846082602187 -0.00846082602187 -0.00000000000000
2 -0.00846082602187 0.00000000000000 -0.00846082602187
3 0.00000000000000 -0.00846082602187 -0.00846082602187
4 0.00000000000000 0.00000000000000 -0.00000000000000
5 -0.00202609523686 -0.00202609523686 -0.00000000000000
6 -0.00846082602187 0.00000000000000 0.00846082602187
7 0.00000000000000 -0.00846082602187 0.00846082602187
8 0.00000000000000 0.00000000000000 -0.00000000000000
9 -0.00846082602187 0.00846082602187 -0.00000000000000
10 -0.00202609523686 0.00000000000000 -0.00202609523686
11 0.00000000000000 0.00846082602187 -0.00846082602187
12 0.00000000000000 0.00000000000000 -0.00000000000000
13 -0.00202609523686 0.00202609523686 -0.00000000000000
14 -0.00202609523686 0.00000000000000 0.00202609523686
15 0.00000000000000 0.00846082602187 0.00846082602187
16 0.00000000000000 0.00000000000000 -0.00000000000000
17 0.00846082602187 -0.00846082602187 -0.00000000000000
18 0.00846082602187 0.00000000000000 -0.00846082602187
19 0.00000000000000 -0.00202609523686 -0.00202609523686
20 0.00000000000000 0.00000000000000 -0.00000000000000
21 0.00202609523686 -0.00202609523686 -0.00000000000000
22 0.00846082602187 0.00000000000000 0.00846082602187
23 0.00000000000000 -0.00202609523686 0.00202609523686
24 0.00000000000000 0.00000000000000 -0.00000000000000
25 0.00846082602187 0.00846082602187 -0.00000000000000
26 0.00202609523686 0.00000000000000 -0.00202609523686
27 0.00000000000000 0.00202609523686 -0.00202609523686
28 0.00000000000000 0.00000000000000 -0.00000000000000
29 0.00202609523686 0.00202609523686 -0.00000000000000
30 0.00202609523686 0.00000000000000 0.00202609523686
31 0.00000000000000 0.00202609523686 0.00202609523686
frms,max,avg= 4.4196231E-03 8.4608260E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.43507313035515 -0.43507313035515 -0.00000000000000
2 -0.43507313035515 0.00000000000000 -0.43507313035515
3 0.00000000000000 -0.43507313035515 -0.43507313035515
4 0.00000000000000 0.00000000000000 -0.00000000000000
5 -0.10418599730351 -0.10418599730351 -0.00000000000000
6 -0.43507313035515 0.00000000000000 0.43507313035515
7 0.00000000000000 -0.43507313035515 0.43507313035515
8 0.00000000000000 0.00000000000000 -0.00000000000000
9 -0.43507313035515 0.43507313035515 -0.00000000000000
10 -0.10418599730351 0.00000000000000 -0.10418599730351
11 0.00000000000000 0.43507313035515 -0.43507313035515
12 0.00000000000000 0.00000000000000 -0.00000000000000
13 -0.10418599730351 0.10418599730351 -0.00000000000000
14 -0.10418599730351 0.00000000000000 0.10418599730351
15 0.00000000000000 0.43507313035515 0.43507313035515
16 0.00000000000000 0.00000000000000 -0.00000000000000
17 0.43507313035515 -0.43507313035515 -0.00000000000000
18 0.43507313035515 0.00000000000000 -0.43507313035515
19 0.00000000000000 -0.10418599730351 -0.10418599730351
20 0.00000000000000 0.00000000000000 -0.00000000000000
21 0.10418599730351 -0.10418599730351 -0.00000000000000
22 0.43507313035515 0.00000000000000 0.43507313035515
23 0.00000000000000 -0.10418599730351 0.10418599730351
24 0.00000000000000 0.00000000000000 -0.00000000000000
25 0.43507313035515 0.43507313035515 -0.00000000000000
26 0.10418599730351 0.00000000000000 -0.10418599730351
27 0.00000000000000 0.10418599730351 -0.10418599730351
28 0.00000000000000 0.00000000000000 -0.00000000000000
29 0.10418599730351 0.10418599730351 -0.00000000000000
30 0.10418599730351 0.00000000000000 0.10418599730351
31 0.00000000000000 0.10418599730351 0.10418599730351
frms,max,avg= 2.2726614E-01 4.3507313E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 15.340000000000 15.340000000000 15.340000000000 bohr
= 8.117578379771 8.117578379771 8.117578379771 angstroms
Fermi (or HOMO) energy (hartree) = 0.24166 Average Vxc (hartree)= -0.45790
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband=192, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.11619 -0.02952 -0.02952 -0.02952 -0.02760 -0.02760 -0.02650 -0.02331
-0.02331 -0.02331 -0.01993 -0.01116 -0.01116 -0.00837 -0.00363 -0.00363
-0.00363 0.01706 0.01706 0.01706 0.01923 0.01923 0.01937 0.01937
0.01937 0.02210 0.02210 0.02210 0.02367 0.02367 0.02367 0.02474
0.02491 0.02491 0.02575 0.03157 0.03157 0.03527 0.03527 0.03527
0.04628 0.04628 0.04748 0.04748 0.04748 0.04904 0.04992 0.04992
0.04992 0.05009 0.05009 0.05009 0.05142 0.05142 0.05142 0.05293
0.05293 0.05293 0.05367 0.05560 0.05560 0.05560 0.05957 0.05957
0.05957 0.06061 0.06061 0.06061 0.06514 0.06514 0.06514 0.06551
0.06551 0.06551 0.06709 0.06709 0.06709 0.06775 0.06775 0.06775
0.06916 0.06916 0.07422 0.08247 0.08247 0.08974 0.08974 0.08974
0.09483 0.09483 0.09483 0.09903 0.09903 0.10084 0.10084 0.10084
0.10193 0.10193 0.10193 0.10239 0.10239 0.10239 0.10384 0.11071
0.11332 0.11332 0.11332 0.11436 0.11436 0.11436 0.11710 0.11710
0.11710 0.11813 0.11813 0.12013 0.12013 0.12013 0.12295 0.12305
0.12305 0.12305 0.12342 0.12342 0.12666 0.12666 0.12666 0.12697
0.12697 0.12840 0.12840 0.12840 0.13166 0.14277 0.14277 0.14587
0.14587 0.14587 0.15123 0.16629 0.16629 0.16629 0.16952 0.16952
0.17172 0.17257 0.17257 0.17257 0.17534 0.17534 0.18295 0.18295
0.18295 0.18589 0.18589 0.18589 0.18613 0.18635 0.18635 0.19139
0.19139 0.19139 0.20957 0.21924 0.21924 0.21924 0.23994 0.23994
0.23994 0.24114 0.24114 0.24287 0.24287 0.24287 0.24687 0.24687
0.24687 0.26825 0.29360 0.29360 0.29360 0.37729 0.37729 0.37729
0.39521 0.43204 0.43204 0.43425 0.43425 0.43425 0.46167 0.47924
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 1.99997 1.99997 1.99997 1.40417 1.40417
1.40417 1.12859 1.12859 0.70627 0.70627 0.70627 0.13719 0.13719
0.13719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.69827268204370E+02
Hartree energy = 1.25949205644616E+02
XC energy = -1.73336783820830E+02
Ewald energy = -1.09613466926608E+03
PspCore energy = 1.14086683832889E+02
Loc. psp. energy= -4.25892237485204E+02
Spherical terms = 1.27742008642989E+02
>>>>> Internal E= -1.05775852424725E+03
-kT*entropy = -2.35822317671783E-02
>>>>>>>>> Etotal= -1.05778210647902E+03
"Double-counting" decomposition of free energy:
Band energy = 3.02716382268047E+01
Ewald energy = -1.09613466926608E+03
PspCore energy = 1.14086683832889E+02
Dble-C XC-energy= -8.65403159389496E+01
Spherical terms = -1.94454012141079E+01
>>>>> Internal E= -1.05776206435945E+03
-kT*entropy = -2.35822317671783E-02
>>>> Etotal (DC)= -1.05778564659121E+03
>Total energy in eV = -2.87837149396400E+04
>Total DC energy in eV = -2.87838112709918E+04
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.00101468E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.00101468E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.00101468E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 8.8293E+00 GPa]
- sigma(1 1)= -8.82928853E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -8.82928853E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -8.82928853E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 1.5340000000E+01 1.5340000000E+01 1.5340000000E+01 Bohr
amu 1.96966540E+02
autoparal 1
chksymbreak 0
ecut 8.00000000E+00 Hartree
etotal -1.0577856466E+03
fcart -8.4608260219E-03 -8.4608260219E-03 -5.5958821806E-20
-8.4608260219E-03 1.1191764361E-19 -8.4608260219E-03
2.9378381448E-19 -8.4608260219E-03 -8.4608260219E-03
2.9378381448E-19 1.1191764361E-19 -5.5958821806E-20
-2.0260952369E-03 -2.0260952369E-03 -5.5958821806E-20
-8.4608260219E-03 1.1191764361E-19 8.4608260219E-03
2.9378381448E-19 -8.4608260219E-03 8.4608260219E-03
2.9378381448E-19 1.1191764361E-19 -5.5958821806E-20
-8.4608260219E-03 8.4608260219E-03 -5.5958821806E-20
-2.0260952369E-03 1.1191764361E-19 -2.0260952369E-03
2.9378381448E-19 8.4608260219E-03 -8.4608260219E-03
2.9378381448E-19 1.1191764361E-19 -5.5958821806E-20
-2.0260952369E-03 2.0260952369E-03 -5.5958821806E-20
-2.0260952369E-03 1.1191764361E-19 2.0260952369E-03
2.9378381448E-19 8.4608260219E-03 8.4608260219E-03
2.9378381448E-19 1.1191764361E-19 -5.5958821806E-20
8.4608260219E-03 -8.4608260219E-03 -5.5958821806E-20
8.4608260219E-03 1.1191764361E-19 -8.4608260219E-03
2.9378381448E-19 -2.0260952369E-03 -2.0260952369E-03
2.9378381448E-19 1.1191764361E-19 -5.5958821806E-20
2.0260952369E-03 -2.0260952369E-03 -5.5958821806E-20
8.4608260219E-03 1.1191764361E-19 8.4608260219E-03
2.9378381448E-19 -2.0260952369E-03 2.0260952369E-03
2.9378381448E-19 1.1191764361E-19 -5.5958821806E-20
8.4608260219E-03 8.4608260219E-03 -5.5958821806E-20
2.0260952369E-03 1.1191764361E-19 -2.0260952369E-03
2.9378381448E-19 2.0260952369E-03 -2.0260952369E-03
2.9378381448E-19 1.1191764361E-19 -5.5958821806E-20
2.0260952369E-03 2.0260952369E-03 -5.5958821806E-20
2.0260952369E-03 1.1191764361E-19 2.0260952369E-03
2.9378381448E-19 2.0260952369E-03 2.0260952369E-03
- fftalg 401
densfor_pred 6
istwfk 1
ixc 11
kptopt 0
P mkmem 1
natom 31
nband 192
ngfft 40 40 40
ngfftdg 45 45 45
nkpt 1
- npband 6
- npfft 5
nstep 20
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.999973 1.999973 1.999973 1.404171 1.404171
1.404171 1.128592 1.128592 0.706271 0.706271 0.706271
0.137189 0.137189 0.137189 0.000003 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
paral_kgb 1
pawecutdg 1.00000000E+01 Hartree
pawmixdg 1
prtden 0
prteig 0
prtwf 0
spgroup 221
strten -3.0010146807E-04 -3.0010146807E-04 -3.0010146807E-04
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
toldfe 1.00000000E-05 Hartree
tsmear 2.00000000E-03 Hartree
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1
useylm 1
wfoptalg 14
xangst 2.0293945949E+00 2.0293945949E+00 0.0000000000E+00
2.0293945949E+00 0.0000000000E+00 2.0293945949E+00
0.0000000000E+00 2.0293945949E+00 2.0293945949E+00
0.0000000000E+00 0.0000000000E+00 4.0587891899E+00
2.0293945949E+00 2.0293945949E+00 4.0587891899E+00
2.0293945949E+00 0.0000000000E+00 6.0881837848E+00
0.0000000000E+00 2.0293945949E+00 6.0881837848E+00
0.0000000000E+00 4.0587891899E+00 0.0000000000E+00
2.0293945949E+00 6.0881837848E+00 0.0000000000E+00
2.0293945949E+00 4.0587891899E+00 2.0293945949E+00
0.0000000000E+00 6.0881837848E+00 2.0293945949E+00
0.0000000000E+00 4.0587891899E+00 4.0587891899E+00
2.0293945949E+00 6.0881837848E+00 4.0587891899E+00
2.0293945949E+00 4.0587891899E+00 6.0881837848E+00
0.0000000000E+00 6.0881837848E+00 6.0881837848E+00
4.0587891899E+00 0.0000000000E+00 0.0000000000E+00
6.0881837848E+00 2.0293945949E+00 0.0000000000E+00
6.0881837848E+00 0.0000000000E+00 2.0293945949E+00
4.0587891899E+00 2.0293945949E+00 2.0293945949E+00
4.0587891899E+00 0.0000000000E+00 4.0587891899E+00
6.0881837848E+00 2.0293945949E+00 4.0587891899E+00
6.0881837848E+00 0.0000000000E+00 6.0881837848E+00
4.0587891899E+00 2.0293945949E+00 6.0881837848E+00
4.0587891899E+00 4.0587891899E+00 0.0000000000E+00
6.0881837848E+00 6.0881837848E+00 0.0000000000E+00
6.0881837848E+00 4.0587891899E+00 2.0293945949E+00
4.0587891899E+00 6.0881837848E+00 2.0293945949E+00
4.0587891899E+00 4.0587891899E+00 4.0587891899E+00
6.0881837848E+00 6.0881837848E+00 4.0587891899E+00
6.0881837848E+00 4.0587891899E+00 6.0881837848E+00
4.0587891899E+00 6.0881837848E+00 6.0881837848E+00
xcart 3.8350000000E+00 3.8350000000E+00 0.0000000000E+00
3.8350000000E+00 0.0000000000E+00 3.8350000000E+00
0.0000000000E+00 3.8350000000E+00 3.8350000000E+00
0.0000000000E+00 0.0000000000E+00 7.6700000000E+00
3.8350000000E+00 3.8350000000E+00 7.6700000000E+00
3.8350000000E+00 0.0000000000E+00 1.1505000000E+01
0.0000000000E+00 3.8350000000E+00 1.1505000000E+01
0.0000000000E+00 7.6700000000E+00 0.0000000000E+00
3.8350000000E+00 1.1505000000E+01 0.0000000000E+00
3.8350000000E+00 7.6700000000E+00 3.8350000000E+00
0.0000000000E+00 1.1505000000E+01 3.8350000000E+00
0.0000000000E+00 7.6700000000E+00 7.6700000000E+00
3.8350000000E+00 1.1505000000E+01 7.6700000000E+00
3.8350000000E+00 7.6700000000E+00 1.1505000000E+01
0.0000000000E+00 1.1505000000E+01 1.1505000000E+01
7.6700000000E+00 0.0000000000E+00 0.0000000000E+00
1.1505000000E+01 3.8350000000E+00 0.0000000000E+00
1.1505000000E+01 0.0000000000E+00 3.8350000000E+00
7.6700000000E+00 3.8350000000E+00 3.8350000000E+00
7.6700000000E+00 0.0000000000E+00 7.6700000000E+00
1.1505000000E+01 3.8350000000E+00 7.6700000000E+00
1.1505000000E+01 0.0000000000E+00 1.1505000000E+01
7.6700000000E+00 3.8350000000E+00 1.1505000000E+01
7.6700000000E+00 7.6700000000E+00 0.0000000000E+00
1.1505000000E+01 1.1505000000E+01 0.0000000000E+00
1.1505000000E+01 7.6700000000E+00 3.8350000000E+00
7.6700000000E+00 1.1505000000E+01 3.8350000000E+00
7.6700000000E+00 7.6700000000E+00 7.6700000000E+00
1.1505000000E+01 1.1505000000E+01 7.6700000000E+00
1.1505000000E+01 7.6700000000E+00 1.1505000000E+01
7.6700000000E+00 1.1505000000E+01 1.1505000000E+01
xred 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00
2.5000000000E-01 0.0000000000E+00 2.5000000000E-01
0.0000000000E+00 2.5000000000E-01 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 5.0000000000E-01
2.5000000000E-01 0.0000000000E+00 7.5000000000E-01
0.0000000000E+00 2.5000000000E-01 7.5000000000E-01
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
2.5000000000E-01 7.5000000000E-01 0.0000000000E+00
2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
0.0000000000E+00 7.5000000000E-01 2.5000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
2.5000000000E-01 5.0000000000E-01 7.5000000000E-01
0.0000000000E+00 7.5000000000E-01 7.5000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
7.5000000000E-01 2.5000000000E-01 0.0000000000E+00
7.5000000000E-01 0.0000000000E+00 2.5000000000E-01
5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
7.5000000000E-01 0.0000000000E+00 7.5000000000E-01
5.0000000000E-01 2.5000000000E-01 7.5000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
7.5000000000E-01 7.5000000000E-01 0.0000000000E+00
7.5000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 7.5000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
7.5000000000E-01 7.5000000000E-01 5.0000000000E-01
7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
znucl 79.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment : PAW calculations. Strong suggestion to cite this paper.
-
- [2] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment : in case LOBPCG algorithm is used (wfoptalg=4/14).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xue, A.Zhou, J.W.Zwanziger.
- Comment : the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/about/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
-
- [4] ABINIT : First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment : the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
-
- [5] A brief introduction to the ABINIT software package.
- Z. Kristallogr. 220, 558-562 (2005).
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
- Comment : the second generic paper describing the ABINIT project. Note that this paper
- should be cited especially if you are using the GW part of ABINIT, as several authors
- of this part are not in the list of authors of the first or third paper.
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
- the licence allows the authors to put it on the Web).
-
- Proc. 0 individual time (sec): cpu= 14.9 wall= 15.3
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 454.3 wall= 460.6
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