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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 18h46 )
- 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 = 25 nfft = 6400 nkpt = 1
Pmy_natom= 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 50 nfftf = 12500
================================================================================
P This job should need less than 11.582 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.734 Mbytes ; DEN or POT disk file : 0.097 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 50 50 50
nkpt 1
- npband 12
- npfft 10
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 = 120
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= 50 50 50
ecut(hartree)= 10.000 => boxcut(ratio)= 2.28970
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 13.106872 Hartrees makes boxcut=2
--- 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 25.000 25.000
================================================================================
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -1045.3493856075 -1.045E+03 8.030E-02 7.980E+01
ETOT 2 -1058.9145825592 -1.357E+01 1.083E-02 3.077E+01
ETOT 3 -1057.6223822886 1.292E+00 4.776E-03 4.193E+00
ETOT 4 -1057.8183692706 -1.960E-01 1.294E-03 1.688E+00
ETOT 5 -1057.7986986329 1.967E-02 1.136E-04 3.912E-01
ETOT 6 -1057.7875664936 1.113E-02 3.235E-05 6.731E-02
ETOT 7 -1057.7868959708 6.705E-04 5.564E-06 4.697E-02
ETOT 8 -1057.7861555914 7.404E-04 8.268E-06 3.365E-02
ETOT 9 -1057.7859945097 1.611E-04 8.544E-07 4.300E-04
ETOT 10 -1057.7861327383 -1.382E-04 4.535E-07 5.009E-04
ETOT 11 -1057.7861302795 2.459E-06 2.035E-07 9.815E-05
ETOT 12 -1057.7861313928 -1.113E-06 1.286E-07 1.388E-05
At SCF step 12, etot is converged :
for the second time, diff in etot= 1.113E-06 < toldfe= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.97649057E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.97649057E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.97649057E-04 sigma(2 1)= 0.00000000E+00
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.50000 9.41078650
2 2.50000 9.41078650
3 2.50000 9.41078650
4 2.50000 9.55967474
5 2.50000 9.42992262
6 2.50000 9.41078650
7 2.50000 9.41078650
8 2.50000 9.55967474
9 2.50000 9.41078650
10 2.50000 9.42992262
11 2.50000 9.41078650
12 2.50000 9.57498993
13 2.50000 9.42992262
14 2.50000 9.42992262
15 2.50000 9.41078650
16 2.50000 9.55967474
17 2.50000 9.41078650
18 2.50000 9.41078650
19 2.50000 9.42992262
20 2.50000 9.57498993
21 2.50000 9.42992262
22 2.50000 9.41078650
23 2.50000 9.42992262
24 2.50000 9.57498993
25 2.50000 9.41078650
26 2.50000 9.42992262
27 2.50000 9.42992262
28 2.50000 9.55273094
29 2.50000 9.42992262
30 2.50000 9.42992262
31 2.50000 9.42992262
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 121.946645963321899
Compensation charge over fine fft grid = 121.947475053145553
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48026 -2.06766 0.00007 0.00000 0.00007 -0.00102 0.00000 -0.00102 -0.00019 0.00000 0.00026 0.00000 ...
-2.06766 10.22899 -0.00030 0.00000 -0.00030 0.00439 0.00000 0.00439 0.00055 0.00000 -0.00078 0.00000 ...
0.00007 -0.00030 0.04606 0.00000 -0.00002 -0.65660 0.00000 0.00029 0.00001 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.04610 0.00000 0.00000 -0.65728 0.00000 0.00000 -0.00001 0.00000 -0.00001 ...
0.00007 -0.00030 -0.00002 0.00000 0.04606 0.00029 0.00000 -0.65660 0.00001 0.00000 -0.00000 0.00000 ...
-0.00102 0.00439 -0.65660 0.00000 0.00029 11.72984 0.00000 -0.00461 -0.00003 0.00000 0.00004 0.00000 ...
0.00000 0.00000 0.00000 -0.65728 0.00000 0.00000 11.74064 0.00000 0.00000 0.00011 0.00000 0.00011 ...
-0.00102 0.00439 0.00029 0.00000 -0.65660 -0.00461 0.00000 11.72984 -0.00003 0.00000 0.00004 0.00000 ...
-0.00019 0.00055 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00003 -0.31470 0.00000 -0.00035 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00000 0.00000 -0.31555 0.00000 -0.00004 ...
0.00026 -0.00078 -0.00000 0.00000 -0.00000 0.00004 0.00000 0.00004 -0.00035 0.00000 -0.31470 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00000 0.00000 -0.00004 0.00000 -0.31555 ...
... only 12 components have been written...
Atom # 31
0.48112 -2.07130 0.00001 0.00001 0.00000 -0.00013 -0.00013 0.00000 0.00000 0.00004 -0.00007 0.00000 ...
-2.07130 10.24417 -0.00004 -0.00004 0.00000 0.00052 0.00052 0.00000 0.00000 -0.00009 0.00022 0.00000 ...
0.00001 -0.00004 0.04607 -0.00000 0.00000 -0.65709 0.00003 0.00000 0.00000 0.00001 -0.00000 0.00000 ...
0.00001 -0.00004 -0.00000 0.04607 0.00000 0.00003 -0.65709 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 ...
-0.00013 0.00052 -0.65709 0.00003 0.00000 11.74039 -0.00028 0.00000 0.00000 -0.00012 0.00001 0.00000 ...
-0.00013 0.00052 0.00003 -0.65709 0.00000 -0.00028 11.74039 0.00000 0.00000 -0.00012 -0.00007 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.65751 0.00000 0.00000 11.74693 -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 -0.00022 ...
0.00004 -0.00009 0.00001 0.00001 0.00000 -0.00012 -0.00012 0.00000 0.00000 -0.31693 -0.00005 0.00000 ...
-0.00007 0.00022 -0.00000 0.00001 0.00000 0.00001 -0.00007 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 -0.00022 0.00000 0.00000 -0.31725 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.20241 0.01120 0.05410 0.00000 0.05410 0.00034 0.00000 0.00034 0.02547 0.00000 -0.04282 0.00000 ...
0.01120 0.00021 0.00120 0.00000 0.00120 0.00001 0.00000 0.00001 -0.00047 0.00000 0.00053 0.00000 ...
0.05410 0.00120 1.17896 0.00000 -0.14264 0.00410 0.00000 -0.00050 -0.02173 0.00000 0.00834 0.00000 ...
0.00000 0.00000 0.00000 1.35809 0.00000 0.00000 0.00470 0.00000 0.00000 0.00517 0.00000 0.00517 ...
0.05410 0.00120 -0.14264 0.00000 1.17896 -0.00050 0.00000 0.00410 -0.02173 0.00000 0.00834 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 ...
0.02547 -0.00047 -0.02173 0.00000 -0.02173 -0.00000 0.00000 -0.00000 1.95580 0.00000 -0.01697 0.00000 ...
0.00000 0.00000 0.00000 0.00517 0.00000 0.00000 -0.00007 0.00000 0.00000 1.91186 0.00000 -0.01490 ...
-0.04282 0.00053 0.00834 0.00000 0.00834 -0.00001 0.00000 -0.00001 -0.01697 0.00000 1.97572 0.00000 ...
0.00000 0.00000 0.00000 0.00517 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.01490 0.00000 1.91186 ...
... only 12 components have been written...
Atom # 31
1.19573 0.01203 -0.01068 -0.01068 0.00000 -0.00004 -0.00004 0.00000 0.00000 -0.00113 0.01461 0.00000 ...
0.01203 0.00023 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00012 0.00000 ...
-0.01068 0.00007 1.34127 0.02924 0.00000 0.00462 0.00004 0.00000 0.00000 -0.01796 -0.00347 0.00000 ...
-0.01068 0.00007 0.02924 1.34127 0.00000 0.00004 0.00462 0.00000 0.00000 -0.01796 0.00838 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.36502 0.00000 0.00000 0.00473 0.00114 0.00000 0.00000 0.00114 ...
-0.00004 0.00000 0.00462 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00000 ...
-0.00004 0.00000 0.00004 0.00462 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00006 -0.00003 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00473 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 ...
0.00000 0.00000 0.00000 0.00000 0.00114 0.00000 0.00000 -0.00001 1.91810 0.00000 0.00000 -0.01302 ...
-0.00113 -0.00015 -0.01796 -0.01796 0.00000 -0.00006 -0.00006 0.00000 0.00000 1.93422 0.00046 0.00000 ...
0.01461 -0.00012 -0.00347 0.00838 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00046 1.95093 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00114 0.00000 0.00000 -0.00001 -0.01302 0.00000 0.00000 1.91810 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.6995E-09; max= 1.2863E-07
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= 7.3372E-02; max dE/dt= 1.3970E-01; dE/dt below (all hartree)
1 0.139701669699 0.139701669699 0.000000000000
2 0.139701669699 0.000000000000 0.139701669699
3 0.000000000000 0.139701669699 0.139701669699
4 0.000000000000 0.000000000000 0.000000000000
5 0.036661621192 0.036661621192 0.000000000000
6 0.139701669699 0.000000000000 -0.139701669699
7 0.000000000000 0.139701669699 -0.139701669699
8 0.000000000000 0.000000000000 0.000000000000
9 0.139701669699 -0.139701669699 0.000000000000
10 0.036661621192 0.000000000000 0.036661621192
11 0.000000000000 -0.139701669699 0.139701669699
12 0.000000000000 0.000000000000 0.000000000000
13 0.036661621192 -0.036661621192 0.000000000000
14 0.036661621192 0.000000000000 -0.036661621192
15 0.000000000000 -0.139701669699 -0.139701669699
16 0.000000000000 0.000000000000 0.000000000000
17 -0.139701669699 0.139701669699 0.000000000000
18 -0.139701669699 0.000000000000 0.139701669699
19 0.000000000000 0.036661621192 0.036661621192
20 0.000000000000 0.000000000000 0.000000000000
21 -0.036661621192 0.036661621192 0.000000000000
22 -0.139701669699 0.000000000000 -0.139701669699
23 0.000000000000 0.036661621192 -0.036661621192
24 0.000000000000 0.000000000000 0.000000000000
25 -0.139701669699 -0.139701669699 0.000000000000
26 -0.036661621192 0.000000000000 0.036661621192
27 0.000000000000 -0.036661621192 0.036661621192
28 0.000000000000 0.000000000000 0.000000000000
29 -0.036661621192 -0.036661621192 0.000000000000
30 -0.036661621192 0.000000000000 -0.036661621192
31 0.000000000000 -0.036661621192 -0.036661621192
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 -0.00910701888521 -0.00910701888521 -0.00000000000000
2 -0.00910701888521 -0.00000000000000 -0.00910701888521
3 -0.00000000000000 -0.00910701888521 -0.00910701888521
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00238993619241 -0.00238993619241 -0.00000000000000
6 -0.00910701888521 -0.00000000000000 0.00910701888521
7 -0.00000000000000 -0.00910701888521 0.00910701888521
8 -0.00000000000000 -0.00000000000000 -0.00000000000000
9 -0.00910701888521 0.00910701888521 -0.00000000000000
10 -0.00238993619241 -0.00000000000000 -0.00238993619241
11 -0.00000000000000 0.00910701888521 -0.00910701888521
12 -0.00000000000000 -0.00000000000000 -0.00000000000000
13 -0.00238993619241 0.00238993619241 -0.00000000000000
14 -0.00238993619241 -0.00000000000000 0.00238993619241
15 -0.00000000000000 0.00910701888521 0.00910701888521
16 -0.00000000000000 -0.00000000000000 -0.00000000000000
17 0.00910701888521 -0.00910701888521 -0.00000000000000
18 0.00910701888521 -0.00000000000000 -0.00910701888521
19 -0.00000000000000 -0.00238993619241 -0.00238993619241
20 -0.00000000000000 -0.00000000000000 -0.00000000000000
21 0.00238993619241 -0.00238993619241 -0.00000000000000
22 0.00910701888521 -0.00000000000000 0.00910701888521
23 -0.00000000000000 -0.00238993619241 0.00238993619241
24 -0.00000000000000 -0.00000000000000 -0.00000000000000
25 0.00910701888521 0.00910701888521 -0.00000000000000
26 0.00238993619241 -0.00000000000000 -0.00238993619241
27 -0.00000000000000 0.00238993619241 -0.00238993619241
28 -0.00000000000000 -0.00000000000000 -0.00000000000000
29 0.00238993619241 0.00238993619241 -0.00000000000000
30 0.00238993619241 -0.00000000000000 0.00238993619241
31 -0.00000000000000 0.00238993619241 0.00238993619241
frms,max,avg= 4.7830234E-03 9.1070189E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.46830170060826 -0.46830170060826 -0.00000000000000
2 -0.46830170060826 -0.00000000000000 -0.46830170060826
3 -0.00000000000000 -0.46830170060826 -0.46830170060827
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.12289544991168 -0.12289544991168 -0.00000000000000
6 -0.46830170060826 -0.00000000000000 0.46830170060826
7 -0.00000000000000 -0.46830170060826 0.46830170060827
8 -0.00000000000000 -0.00000000000000 -0.00000000000000
9 -0.46830170060826 0.46830170060826 -0.00000000000000
10 -0.12289544991168 -0.00000000000000 -0.12289544991168
11 -0.00000000000000 0.46830170060826 -0.46830170060826
12 -0.00000000000000 -0.00000000000000 -0.00000000000000
13 -0.12289544991168 0.12289544991168 -0.00000000000000
14 -0.12289544991168 -0.00000000000000 0.12289544991168
15 -0.00000000000000 0.46830170060826 0.46830170060827
16 -0.00000000000000 -0.00000000000000 -0.00000000000000
17 0.46830170060826 -0.46830170060826 -0.00000000000000
18 0.46830170060826 -0.00000000000000 -0.46830170060826
19 -0.00000000000000 -0.12289544991168 -0.12289544991168
20 -0.00000000000000 -0.00000000000000 -0.00000000000000
21 0.12289544991168 -0.12289544991168 -0.00000000000000
22 0.46830170060826 -0.00000000000000 0.46830170060826
23 -0.00000000000000 -0.12289544991168 0.12289544991168
24 -0.00000000000000 -0.00000000000000 -0.00000000000000
25 0.46830170060826 0.46830170060826 -0.00000000000000
26 0.12289544991168 -0.00000000000000 -0.12289544991168
27 -0.00000000000000 0.12289544991168 -0.12289544991168
28 -0.00000000000000 -0.00000000000000 -0.00000000000000
29 0.12289544991168 0.12289544991168 -0.00000000000000
30 0.12289544991168 -0.00000000000000 0.12289544991168
31 -0.00000000000000 0.12289544991168 0.12289544991168
frms,max,avg= 2.4595293E-01 4.6830170E-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) = 0.24167 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 -0.02759 -0.02759 -0.02648 -0.02331
-0.02331 -0.02331 -0.01991 -0.01116 -0.01116 -0.00837 -0.00361 -0.00361
-0.00361 0.01708 0.01708 0.01708 0.01925 0.01925 0.01938 0.01938
0.01938 0.02212 0.02212 0.02212 0.02368 0.02368 0.02368 0.02476
0.02493 0.02493 0.02576 0.03158 0.03158 0.03527 0.03527 0.03527
0.04630 0.04630 0.04750 0.04750 0.04750 0.04906 0.04995 0.04995
0.04995 0.05011 0.05011 0.05011 0.05141 0.05141 0.05141 0.05293
0.05293 0.05293 0.05370 0.05564 0.05564 0.05564 0.05959 0.05959
0.05959 0.06062 0.06062 0.06062 0.06515 0.06515 0.06515 0.06551
0.06551 0.06551 0.06711 0.06711 0.06711 0.06777 0.06777 0.06777
0.06919 0.06919 0.07426 0.08249 0.08249 0.08976 0.08976 0.08976
0.09484 0.09484 0.09484 0.09905 0.09905 0.10086 0.10086 0.10086
0.10193 0.10193 0.10193 0.10242 0.10242 0.10242 0.10386 0.11075
0.11334 0.11334 0.11334 0.11439 0.11439 0.11439 0.11712 0.11712
0.11712 0.11814 0.11814 0.12015 0.12015 0.12015 0.12296 0.12304
0.12304 0.12304 0.12343 0.12343 0.12671 0.12671 0.12671 0.12699
0.12699 0.12841 0.12841 0.12841 0.13168 0.14279 0.14279 0.14589
0.14589 0.14589 0.15124 0.16629 0.16629 0.16629 0.16955 0.16955
0.17172 0.17258 0.17258 0.17258 0.17538 0.17538 0.18299 0.18299
0.18299 0.18591 0.18591 0.18591 0.18615 0.18636 0.18636 0.19139
0.19139 0.19139 0.20956 0.21925 0.21925 0.21925 0.23996 0.23996
0.23996 0.24116 0.24116 0.24287 0.24287 0.24287 0.24689 0.24689
0.24689 0.26826 0.29361 0.29361 0.29361 0.37731 0.37731 0.37731
0.39521 0.43204 0.43204 0.43426 0.43426 0.43426 0.46166 0.47920
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 1.40319 1.40319
1.40319 1.12739 1.12739 0.70801 0.70801 0.70801 0.13724 0.13724
0.13724 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 = 2.69819493064472E+02
Hartree energy = 1.25952561862681E+02
XC energy = -1.73338630947955E+02
Ewald energy = -1.09613466926608E+03
PspCore energy = 1.14086683832889E+02
Loc. psp. energy= -4.25899876025172E+02
Spherical terms = 1.27736553852174E+02
>>>>> Internal E= -1.05777788362699E+03
-kT*entropy = -2.35955803549560E-02
>>>>>>>>> Etotal= -1.05780147920735E+03
"Double-counting" decomposition of free energy:
Band energy = 3.02768807493726E+01
Ewald energy = -1.09613466926608E+03
PspCore energy = 1.14086683832889E+02
Dble-C XC-energy= -8.65439801790670E+01
Spherical terms = -1.94474509496071E+01
>>>>> Internal E= -1.05776253581249E+03
-kT*entropy = -2.35955803549560E-02
>>>> Etotal (DC)= -1.05778613139285E+03
>Total energy in eV = -2.87842420983870E+04
>Total DC energy in eV = -2.87838244631152E+04
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.97649057E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.97649057E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.97649057E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 8.7571E+00 GPa]
- sigma(1 1)= -8.75713611E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -8.75713611E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -8.75713611E+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 -1.0577861314E+03
fcart -9.1070188852E-03 -9.1070188852E-03 -1.3989705451E-19
-9.1070188852E-03 -2.5181469813E-19 -9.1070188852E-03
-1.9585587632E-19 -9.1070188852E-03 -9.1070188852E-03
-1.9585587632E-19 -2.5181469813E-19 -1.3989705451E-19
-2.3899361924E-03 -2.3899361924E-03 -1.3989705451E-19
-9.1070188852E-03 -2.5181469813E-19 9.1070188852E-03
-1.9585587632E-19 -9.1070188852E-03 9.1070188852E-03
-1.9585587632E-19 -2.5181469813E-19 -1.3989705451E-19
-9.1070188852E-03 9.1070188852E-03 -1.3989705451E-19
-2.3899361924E-03 -2.5181469813E-19 -2.3899361924E-03
-1.9585587632E-19 9.1070188852E-03 -9.1070188852E-03
-1.9585587632E-19 -2.5181469813E-19 -1.3989705451E-19
-2.3899361924E-03 2.3899361924E-03 -1.3989705451E-19
-2.3899361924E-03 -2.5181469813E-19 2.3899361924E-03
-1.9585587632E-19 9.1070188852E-03 9.1070188852E-03
-1.9585587632E-19 -2.5181469813E-19 -1.3989705451E-19
9.1070188852E-03 -9.1070188852E-03 -1.3989705451E-19
9.1070188852E-03 -2.5181469813E-19 -9.1070188852E-03
-1.9585587632E-19 -2.3899361924E-03 -2.3899361924E-03
-1.9585587632E-19 -2.5181469813E-19 -1.3989705451E-19
2.3899361924E-03 -2.3899361924E-03 -1.3989705451E-19
9.1070188852E-03 -2.5181469813E-19 9.1070188852E-03
-1.9585587632E-19 -2.3899361924E-03 2.3899361924E-03
-1.9585587632E-19 -2.5181469813E-19 -1.3989705451E-19
9.1070188852E-03 9.1070188852E-03 -1.3989705451E-19
2.3899361924E-03 -2.5181469813E-19 -2.3899361924E-03
-1.9585587632E-19 2.3899361924E-03 -2.3899361924E-03
-1.9585587632E-19 -2.5181469813E-19 -1.3989705451E-19
2.3899361924E-03 2.3899361924E-03 -1.3989705451E-19
2.3899361924E-03 -2.5181469813E-19 2.3899361924E-03
-1.9585587632E-19 2.3899361924E-03 2.3899361924E-03
- fftalg 401
densfor_pred 6
istwfk 1
ixc 11
kptopt 0
P mkmem 1
natom 31
nband 192
ngfft 40 40 40
ngfftdg 50 50 50
nkpt 1
- npband 12
- npfft 10
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 1.403187 1.403187
1.403187 1.127389 1.127389 0.708008 0.708008 0.708008
0.137238 0.137238 0.137238 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 -2.9764905675E-04 -2.9764905675E-04 -2.9764905675E-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= 17.0 wall= 17.7
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2004.7 wall= 2120.8
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