Skip to Content.
Sympa Menu

forum - Re: [abinit-forum] warning in structural optimisation ?

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] warning in structural optimisation ?


Chronological Thread 
  • From: Emmanuel Arras <emmanuel.arras@cea.fr>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] warning in structural optimisation ?
  • Date: Tue, 11 Aug 2009 11:19:22 +0200
works fine for me :
abinit 5.8.3
pseudo proposed here http://www.wfu.edu/~natalie/papers/pwpaw/periodictable/atoms/Ca/index.html

what version of abinit are you using?
what pseudo?


hichem.bouderba@gmail.com a écrit :
hi,
I am just performing a simple PAW optimization of BCC Calcium.
here the input file:

ixc 7 optcell 1 ionmov 3 ntime 20 dilatmx 1.05 ecutsm 0.5 acell 3*8.01 rprim -0.5 0.5 0.5 0.5 -0.5 0.5 0.5 0.5 -0.5 ntypat 1 znucl 20 natom 1 typat 1 xred 0.0 0.0 0.0 occopt 4 nband 11 tsmear 0.005 ecut 18.0 pawecutdg 60 kptopt 1 ngkpt 10 10 10 nshiftk 2 shiftk 0.25 0.25 0.25 -0.25 -0.25 -0.25 nstep 20 toldfe 1.0d-12

note that with FCC structure I've no problem.


--
Emmanuel ARRAS
L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862


.Version 5.8.3 of ABINIT
.(sequential version, prepared for a x86_64_linux_gnu4.2 computer)

.Copyright (C) 1998-2009 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Tue 11 Aug 2009.

- input file -> expl.in
- output file -> expl.out
- root for input files -> expl.in
- root for output files -> expl.out


Symmetries : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 3 iscf = 17 xclevel =
1
lmnmax = 13 lnmax = 5 mband = 11 mffmem =
1
P mgfft = 30 mkmem = 70 mpssoang= 3 mpw =
1112
mqgrid = 3001 natom = 1 nfft = 27000 nkpt =
70
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 48 n1xccc = 1 ntypat = 1 occopt =
4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 157464
================================================================================
P This job should need less than 58.804 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 13.067 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 8.0100000000E+00 8.0100000000E+00 8.0100000000E+00 Bohr
amu 4.00780000E+01
dilatmx 1.05000000E+00
ecut 1.80000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
ionmov 3
ixc 7
kpt -2.50000000E-02 -2.50000000E-02 7.50000000E-02
-2.50000000E-02 -2.50000000E-02 1.75000000E-01
-2.50000000E-02 -2.50000000E-02 2.75000000E-01
-2.50000000E-02 -2.50000000E-02 3.75000000E-01
-2.50000000E-02 -2.50000000E-02 4.75000000E-01
-7.50000000E-02 -7.50000000E-02 2.50000000E-02
-7.50000000E-02 -7.50000000E-02 2.25000000E-01
-2.50000000E-02 -1.25000000E-01 2.75000000E-01
-7.50000000E-02 -7.50000000E-02 3.25000000E-01
-2.50000000E-02 -1.25000000E-01 3.75000000E-01
-7.50000000E-02 -7.50000000E-02 4.25000000E-01
-2.50000000E-02 -1.25000000E-01 4.75000000E-01
-7.50000000E-02 -7.50000000E-02 -4.75000000E-01
-2.50000000E-02 -1.25000000E-01 -4.25000000E-01
-7.50000000E-02 -1.75000000E-01 2.50000000E-02
-1.25000000E-01 -1.25000000E-01 7.50000000E-02
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-7.50000000E-02 -1.75000000E-01 4.25000000E-01
-2.50000000E-02 -2.25000000E-01 4.75000000E-01
-1.25000000E-01 -1.25000000E-01 4.75000000E-01
-7.50000000E-02 -1.75000000E-01 -4.75000000E-01
-2.50000000E-02 -2.25000000E-01 -4.25000000E-01
-1.25000000E-01 -1.25000000E-01 -4.25000000E-01
-7.50000000E-02 -1.75000000E-01 -3.75000000E-01
-7.50000000E-02 -2.75000000E-01 2.50000000E-02
-1.75000000E-01 -1.75000000E-01 2.50000000E-02
-1.25000000E-01 -2.25000000E-01 7.50000000E-02
-1.75000000E-01 -1.75000000E-01 1.25000000E-01
-1.75000000E-01 -1.75000000E-01 -4.75000000E-01
-1.25000000E-01 -2.25000000E-01 -4.25000000E-01
-7.50000000E-02 -2.75000000E-01 -3.75000000E-01
-2.50000000E-02 -3.25000000E-01 -3.25000000E-01
-1.75000000E-01 -1.75000000E-01 -3.75000000E-01
-1.25000000E-01 -2.25000000E-01 -3.25000000E-01
-7.50000000E-02 -3.75000000E-01 2.50000000E-02
-1.75000000E-01 -2.75000000E-01 2.50000000E-02
-1.25000000E-01 -3.25000000E-01 7.50000000E-02
-2.25000000E-01 -2.25000000E-01 7.50000000E-02
-1.75000000E-01 -2.75000000E-01 1.25000000E-01
-2.25000000E-01 -2.25000000E-01 1.75000000E-01
-2.25000000E-01 -2.25000000E-01 -3.25000000E-01
-1.75000000E-01 -2.75000000E-01 -2.75000000E-01
-7.50000000E-02 -4.75000000E-01 2.50000000E-02
-1.75000000E-01 -3.75000000E-01 2.50000000E-02
-1.25000000E-01 -4.25000000E-01 7.50000000E-02
-2.75000000E-01 -2.75000000E-01 2.50000000E-02
-2.25000000E-01 -3.25000000E-01 7.50000000E-02
-1.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.75000000E-01 -2.75000000E-01 1.25000000E-01
-2.25000000E-01 -3.25000000E-01 1.75000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 8.01000000E+01
kptrlatt 10 0 10 0 10 10 -10-10 0
P mkmem 70
natom 1
nband 11
ngfft 30 30 30
ngfftdg 54 54 54
nkpt 70
nstep 20
nsym 48
ntime 20
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 4
optcell 1
pawecutdg 6.00000000E+01 Hartree
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 -5.00000000E-01
spgroup 229
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe 1.00000000E-12 Hartree
tsmear 5.00000000E-03 Hartree
typat 1
useylm 1
wtk 0.00400 0.01200 0.01200 0.01200 0.01200 0.01200
0.00400 0.01200 0.01200 0.02400 0.01200 0.02400
0.01200 0.01200 0.02400 0.01200 0.00400 0.01200
0.01200 0.01200 0.02400 0.02400 0.01200 0.01200
0.02400 0.01200 0.02400 0.01200 0.00400 0.01200
0.01200 0.00400 0.01200 0.01200 0.02400 0.02400
0.02400 0.01200 0.02400 0.01200 0.00400 0.00400
0.01200 0.02400 0.02400 0.01200 0.02400 0.02400
0.01200 0.02400
outvar1 : prtvol=0, do not print more k-points.
znucl 20.00000

================================================================================

chkinp: Checking input parameters for consistency.

================================================================================
== DATASET 1
==================================================================

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= -4.0050000 4.0050000 4.0050000 G(1)= 0.0000000 0.1248439
0.1248439
R(2)= 4.0050000 -4.0050000 4.0050000 G(2)= 0.1248439 0.0000000
0.1248439
R(3)= 4.0050000 4.0050000 -4.0050000 G(3)= 0.1248439 0.1248439
0.0000000
Unit cell volume ucvol= 2.5696120E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees

Coarse grid specifications (used for wave-functions):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 19.845 => boxcut(ratio)= 2.15659

Fine grid specifications (used for densities):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 66.150 => boxcut(ratio)= 2.12618

--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 20ca.paw
- pspatm: opening atomic psp file 20ca.paw
Paw atomic data for element Ca - Generated by AtomPAW (N. Holzwarth) +
AtomPAW2Abinit v3.1.1
20.00000 10.00000 20070430 znucl, zion, pspdat
7 11 2 0 766 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 1.90000000
4 radial meshes are used:
- mesh 1: r(i)=step*(i-1), size= 766 , step= 0.25000E-02
- mesh 2: r(i)=step*(i-1), size= 761 , step= 0.25000E-02
- mesh 3: r(i)=step*(i-1), size= 896 , step= 0.25000E-02
- mesh 4: r(i)=step*(i-1), size=4001 , step= 0.25000E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
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
pspatm: atomic psp has been read and splines computed

1.25855933E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 11 bands with npw= 1058 for ikpt= 1
P newkpt: treating 11 bands with npw= 1074 for ikpt= 2
P newkpt: treating 11 bands with npw= 1076 for ikpt= 3
P newkpt: treating 11 bands with npw= 1080 for ikpt= 4
P newkpt: treating 11 bands with npw= 1086 for ikpt= 5
P newkpt: treating 11 bands with npw= 1077 for ikpt= 6
P newkpt: treating 11 bands with npw= 1073 for ikpt= 7
P newkpt: treating 11 bands with npw= 1074 for ikpt= 8
P newkpt: treating 11 bands with npw= 1082 for ikpt= 9
P newkpt: treating 11 bands with npw= 1084 for ikpt= 10
P newkpt: treating 11 bands with npw= 1086 for ikpt= 11
P newkpt: treating 11 bands with npw= 1082 for ikpt= 12
P newkpt: treating 11 bands with npw= 1088 for ikpt= 13
P newkpt: treating 11 bands with npw= 1089 for ikpt= 14
P newkpt: treating 11 bands with npw= 1074 for ikpt= 15
P newkpt: treating 11 bands with npw= 1074 for ikpt= 16
P newkpt: treating 11 bands with npw= 1085 for ikpt= 17
P newkpt: treating 11 bands with npw= 1085 for ikpt= 18
P newkpt: treating 11 bands with npw= 1085 for ikpt= 19
P newkpt: treating 11 bands with npw= 1088 for ikpt= 20
P newkpt: treating 11 bands with npw= 1083 for ikpt= 21
P newkpt: treating 11 bands with npw= 1091 for ikpt= 22
P newkpt: treating 11 bands with npw= 1089 for ikpt= 23
P newkpt: treating 11 bands with npw= 1088 for ikpt= 24
P newkpt: treating 11 bands with npw= 1077 for ikpt= 25
P newkpt: treating 11 bands with npw= 1076 for ikpt= 26
P newkpt: treating 11 bands with npw= 1075 for ikpt= 27
P newkpt: treating 11 bands with npw= 1071 for ikpt= 28
P newkpt: treating 11 bands with npw= 1091 for ikpt= 29
P newkpt: treating 11 bands with npw= 1095 for ikpt= 30
P newkpt: treating 11 bands with npw= 1094 for ikpt= 31
P newkpt: treating 11 bands with npw= 1087 for ikpt= 32
P newkpt: treating 11 bands with npw= 1099 for ikpt= 33
P newkpt: treating 11 bands with npw= 1092 for ikpt= 34
P newkpt: treating 11 bands with npw= 1080 for ikpt= 35
P newkpt: treating 11 bands with npw= 1083 for ikpt= 36
P newkpt: treating 11 bands with npw= 1085 for ikpt= 37
P newkpt: treating 11 bands with npw= 1083 for ikpt= 38
P newkpt: treating 11 bands with npw= 1078 for ikpt= 39
P newkpt: treating 11 bands with npw= 1076 for ikpt= 40
P newkpt: treating 11 bands with npw= 1112 for ikpt= 41
P newkpt: treating 11 bands with npw= 1106 for ikpt= 42
P newkpt: treating 11 bands with npw= 1081 for ikpt= 43
P newkpt: treating 11 bands with npw= 1089 for ikpt= 44
P newkpt: treating 11 bands with npw= 1085 for ikpt= 45
P newkpt: treating 11 bands with npw= 1087 for ikpt= 46
P newkpt: treating 11 bands with npw= 1086 for ikpt= 47
P newkpt: treating 11 bands with npw= 1085 for ikpt= 48
P newkpt: treating 11 bands with npw= 1090 for ikpt= 49
P newkpt: treating 11 bands with npw= 1082 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.

setup2: Arith. and geom. avg. npw (full set) are 1084.888 1084.866

================================================================================

BROYDEN STEP NUMBER 0
------------------------------------------------------

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -37.227228704136 -3.723E+01 4.304E-01 3.143E+02 0.000E+00
0.000E+00
ETOT 2 -36.994119751590 2.331E-01 1.130E-02 9.501E+00 0.000E+00
0.000E+00
ETOT 3 -36.988012773739 6.107E-03 3.905E-03 1.359E+00 0.000E+00
0.000E+00
ETOT 4 -36.988042285685 -2.951E-05 3.110E-04 3.478E-02 0.000E+00
0.000E+00
ETOT 5 -36.987930794190 1.115E-04 2.711E-04 1.484E-03 0.000E+00
0.000E+00
ETOT 6 -36.987933396160 -2.602E-06 1.909E-04 7.522E-05 0.000E+00
0.000E+00
ETOT 7 -36.987933354292 4.187E-08 2.965E-04 3.817E-06 0.000E+00
0.000E+00
ETOT 8 -36.987933361994 -7.703E-09 1.667E-04 3.780E-07 0.000E+00
0.000E+00
ETOT 9 -36.987933362595 -6.005E-10 2.100E-04 1.374E-08 0.000E+00
0.000E+00
ETOT 10 -36.987933362611 -1.651E-11 9.852E-05 3.528E-10 0.000E+00
0.000E+00
ETOT 11 -36.987933362612 -2.132E-13 1.106E-04 7.986E-11 0.000E+00
0.000E+00
ETOT 12 -36.987933362612 -2.416E-13 4.707E-05 4.151E-12 0.000E+00
0.000E+00

At SCF step 12, etot is converged :
for the second time, diff in etot= 2.416E-13 < toldfe= 1.000E-12

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.70409784E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.70409784E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.70409784E-06 sigma(2 1)= 0.00000000E+00


PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.647359910277391
Compensation charge over fine fft grid = 0.647361014031506

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
1.73192 -0.45265 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45265 0.12189 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01727 0.00000 0.00000 -0.05622 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01727 0.00000 0.00000 -0.05622
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01727 0.00000 0.00000
-0.05622 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05622 0.00000 0.00000 0.43948 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05622 0.00000 0.00000 0.43948
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05622 0.00000 0.00000
0.43948 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07658 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07658 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07653 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07658 ...
... only 12 components have been written...


Augmentation waves occupancies Rhoij:
1.99387 0.00342 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00342 1.07832 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.98150 0.00000 0.00000 -0.00291 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.98150 0.00000 0.00000 -0.00291
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.98150 0.00000 0.00000
-0.00291 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00291 0.00000 0.00000 0.00489 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00291 0.00000 0.00000 0.00489
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00291 0.00000 0.00000
0.00489 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04325 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04325 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08259 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04325 ...
... only 12 components have been written...


Unit cell characteristics :
acell= 8.0100000000E+00 8.0100000000E+00 8.0100000000E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5696120050E+02 Bohr^3
lengths= 6.9368634843E+00 6.9368634843E+00 6.9368634843E+00 Bohr
angles (23,13,12)= 109.47122063 109.47122063 109.47122063 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

At the end of Broyden step 0, total energy= -3.69879333626119E+01 Ha.


BROYDEN STEP NUMBER 1
------------------------------------------------------

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -36.987934367121 -3.699E+01 3.169E-05 2.357E-04 0.000E+00
0.000E+00
ETOT 2 -36.987933720596 6.465E-07 8.224E-06 2.350E-05 0.000E+00
0.000E+00
ETOT 3 -36.987933680842 3.975E-08 8.634E-06 4.296E-06 0.000E+00
0.000E+00
ETOT 4 -36.987933671134 9.708E-09 3.312E-06 9.796E-08 0.000E+00
0.000E+00
ETOT 5 -36.987933671162 -2.870E-11 3.516E-06 2.904E-09 0.000E+00
0.000E+00
ETOT 6 -36.987933671164 -1.499E-12 1.766E-06 7.750E-11 0.000E+00
0.000E+00
ETOT 7 -36.987933671163 2.345E-13 1.448E-06 8.998E-12 0.000E+00
0.000E+00
ETOT 8 -36.987933671164 -3.340E-13 9.678E-07 8.048E-13 0.000E+00
0.000E+00

At SCF step 8, etot is converged :
for the second time, diff in etot= 3.340E-13 < toldfe= 1.000E-12

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.48356200E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.48356200E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.48356200E-06 sigma(2 1)= 0.00000000E+00


PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.647369321292888
Compensation charge over fine fft grid = 0.647370252784337

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
1.73189 -0.45264 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45264 0.12189 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01725 0.00000 0.00000 -0.05625 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01725 0.00000 0.00000 -0.05625
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01725 0.00000 0.00000
-0.05625 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05625 0.00000 0.00000 0.43951 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05625 0.00000 0.00000 0.43951
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05625 0.00000 0.00000
0.43951 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07656 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07656 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07651 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07656 ...
... only 12 components have been written...


Augmentation waves occupancies Rhoij:
1.99387 0.00343 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00343 1.07847 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.98150 0.00000 0.00000 -0.00290 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.98150 0.00000 0.00000 -0.00290
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.98150 0.00000 0.00000
-0.00290 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00290 0.00000 0.00000 0.00489 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00290 0.00000 0.00000 0.00489
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00290 0.00000 0.00000
0.00489 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04326 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04326 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08263 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04326 ...
... only 12 components have been written...


Unit cell characteristics :
acell= 8.0091099053E+00 8.0091099053E+00 8.0091099053E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5687554717E+02 Bohr^3
lengths= 6.9360926397E+00 6.9360926397E+00 6.9360926397E+00 Bohr
angles (23,13,12)= 109.47122063 109.47122063 109.47122063 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

At the end of Broyden step 1, total energy= -3.69879336711638E+01 Ha.


BROYDEN STEP NUMBER 2
------------------------------------------------------

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -36.987953118799 -3.699E+01 1.227E+03 6.176E-03 0.000E+00
0.000E+00
ETOT 2 -36.987936243616 1.688E-05 4.904E-02 6.148E-04 0.000E+00
0.000E+00
ETOT 3 -36.987935206995 1.037E-06 1.260E-02 1.124E-04 0.000E+00
0.000E+00
ETOT 4 -36.987934953666 2.533E-07 1.961E-04 2.563E-06 0.000E+00
0.000E+00
ETOT 5 -36.987934954412 -7.460E-10 1.322E-03 7.672E-08 0.000E+00
0.000E+00
ETOT 6 -36.987934954438 -2.573E-11 6.693E-04 2.001E-09 0.000E+00
0.000E+00
ETOT 7 -36.987934954444 -5.983E-12 2.197E-04 2.351E-10 0.000E+00
0.000E+00
ETOT 8 -36.987934954444 9.237E-14 1.137E-04 2.157E-11 0.000E+00
0.000E+00
ETOT 9 -36.987934954444 4.974E-14 1.748E-05 7.850E-12 0.000E+00
0.000E+00

At SCF step 9, etot is converged :
for the second time, diff in etot= 4.974E-14 < toldfe= 1.000E-12

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.38578064E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.38578064E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.38578064E-06 sigma(2 1)= 0.00000000E+00


PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.647416592136066
Compensation charge over fine fft grid = 0.647417373001351

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
1.73177 -0.45261 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45261 0.12188 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01715 0.00000 0.00000 -0.05638 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01715 0.00000 0.00000 -0.05638
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01715 0.00000 0.00000
-0.05638 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05638 0.00000 0.00000 0.43966 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05638 0.00000 0.00000 0.43966
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05638 0.00000 0.00000
0.43966 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07647 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07647 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07642 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07647 ...
... only 12 components have been written...


Augmentation waves occupancies Rhoij:
1.99389 0.00349 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00349 1.07927 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.98148 0.00000 0.00000 -0.00288 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.98148 0.00000 0.00000 -0.00288
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.98148 0.00000 0.00000
-0.00288 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00288 0.00000 0.00000 0.00490 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00288 0.00000 0.00000 0.00490
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00288 0.00000 0.00000
0.00490 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04332 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04332 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08287 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04332 ...
... only 12 components have been written...


Unit cell characteristics :
acell= 8.0045583357E+00 8.0045583357E+00 8.0045583357E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5643784962E+02 Bohr^3
lengths= 6.9321508648E+00 6.9321508648E+00 6.9321508648E+00 Bohr
angles (23,13,12)= 109.47122063 109.47122063 109.47122063 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

At the end of Broyden step 2, total energy= -3.69879349544437E+01 Ha.


BROYDEN STEP NUMBER 3
------------------------------------------------------

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -36.988027183888 -3.699E+01 8.069E-06 3.119E-02 0.000E+00
0.000E+00
ETOT 2 -36.987942526507 8.466E-05 2.648E-06 3.102E-03 0.000E+00
0.000E+00
ETOT 3 -36.987937330431 5.196E-06 3.070E-07 5.669E-04 0.000E+00
0.000E+00
ETOT 4 -36.987936060846 1.270E-06 1.872E-06 1.291E-05 0.000E+00
0.000E+00
ETOT 5 -36.987936064604 -3.758E-09 3.011E-07 3.879E-07 0.000E+00
0.000E+00
ETOT 6 -36.987936064724 -1.198E-10 1.513E-06 9.888E-09 0.000E+00
0.000E+00
ETOT 7 -36.987936064755 -3.060E-11 2.756E-07 1.174E-09 0.000E+00
0.000E+00
ETOT 8 -36.987936064755 -2.558E-13 1.448E-06 1.113E-10 0.000E+00
0.000E+00
ETOT 9 -36.987936064754 3.766E-13 2.688E-07 3.855E-11 0.000E+00
0.000E+00

At SCF step 9, etot is converged :
for the second time, diff in etot= 3.766E-13 < toldfe= 1.000E-12

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.25390492E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.25390492E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.25390492E-07 sigma(2 1)= 0.00000000E+00


PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.647522244034742
Compensation charge over fine fft grid = 0.647522644596577

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
1.73150 -0.45253 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45253 0.12186 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01692 0.00000 0.00000 -0.05667 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01692 0.00000 0.00000 -0.05667
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01692 0.00000 0.00000
-0.05667 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05667 0.00000 0.00000 0.43999 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05667 0.00000 0.00000 0.43999
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05667 0.00000 0.00000
0.43999 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07627 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07627 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07622 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07627 ...
... only 12 components have been written...


Augmentation waves occupancies Rhoij:
1.99393 0.00363 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00363 1.08107 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.98144 0.00000 0.00000 -0.00282 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.98144 0.00000 0.00000 -0.00282
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.98144 0.00000 0.00000
-0.00282 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00282 0.00000 0.00000 0.00491 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00282 0.00000 0.00000 0.00491
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00282 0.00000 0.00000
0.00491 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04344 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04344 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08340 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04344 ...
... only 12 components have been written...


Unit cell characteristics :
acell= 7.9943464549E+00 7.9943464549E+00 7.9943464549E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5545764313E+02 Bohr^3
lengths= 6.9233071166E+00 6.9233071166E+00 6.9233071166E+00 Bohr
angles (23,13,12)= 109.47122063 109.47122063 109.47122063 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

At the end of Broyden step 3, total energy= -3.69879360647545E+01 Ha.


At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 1.2539E-05 < tolmxf= 5.0000E-05 ha/bohr (free
atoms)

================================================================================

----iterations are completed or convergence reached----

Mean square residual over all n,k,spin= 4.6062E-10; max= 2.6885E-07
-0.0250 -0.0250 0.0750 1 3.61333E-10 kpt; spin; max resid(k); each
band:
6.77E-16 5.05E-17 1.82E-17 1.23E-17 1.34E-15 1.97E-16 4.89E-17 3.34E-17
6.97E-17 3.19E-16 3.61E-10
-0.0250 -0.0250 0.1750 1 1.04449E-13 kpt; spin; max resid(k); each
band:
6.56E-16 5.21E-16 1.42E-16 1.57E-17 1.95E-15 4.38E-17 2.30E-15 1.22E-16
9.59E-16 1.61E-16 1.04E-13
-0.0250 -0.0250 0.2750 1 7.17010E-15 kpt; spin; max resid(k); each
band:
7.15E-16 1.37E-15 1.48E-16 2.22E-17 2.41E-15 4.12E-15 3.79E-17 2.90E-16
9.85E-17 3.83E-16 7.17E-15
-0.0250 -0.0250 0.3750 1 4.51019E-15 kpt; spin; max resid(k); each
band:
7.65E-16 1.73E-15 1.48E-16 2.49E-17 2.46E-15 4.33E-15 3.68E-17 2.00E-16
2.82E-16 6.48E-16 4.51E-15
-0.0250 -0.0250 0.4750 1 3.94589E-15 kpt; spin; max resid(k); each
band:
7.88E-16 1.88E-15 6.23E-17 2.08E-17 3.95E-15 3.81E-15 3.40E-17 3.66E-16
2.39E-17 4.42E-16 3.10E-15
-0.0750 -0.0750 0.0250 1 1.54285E-10 kpt; spin; max resid(k); each
band:
6.54E-16 1.43E-16 8.50E-17 2.45E-17 1.65E-15 5.20E-17 4.78E-16 4.93E-17
1.59E-15 5.30E-17 1.54E-10
-0.0750 -0.0750 0.2250 1 4.03955E-15 kpt; spin; max resid(k); each
band:
6.10E-16 3.63E-16 3.75E-16 1.34E-16 2.10E-15 1.80E-15 5.50E-16 2.04E-16
2.90E-16 8.18E-16 4.04E-15
-0.0250 -0.1250 0.2750 1 4.87549E-11 kpt; spin; max resid(k); each
band:
6.83E-16 1.08E-15 1.23E-16 2.65E-16 1.74E-15 2.44E-16 1.69E-15 6.97E-16
9.98E-17 3.72E-16 4.88E-11
-0.0750 -0.0750 0.3250 1 1.32678E-13 kpt; spin; max resid(k); each
band:
7.08E-16 1.36E-15 3.06E-16 7.57E-17 1.96E-15 3.00E-15 1.46E-16 2.10E-16
8.87E-16 1.70E-16 1.33E-13
-0.0250 -0.1250 0.3750 1 4.52697E-13 kpt; spin; max resid(k); each
band:
7.59E-16 1.63E-15 2.57E-16 8.50E-17 2.14E-15 2.46E-15 5.87E-16 8.96E-17
1.33E-16 1.13E-15 4.53E-13
-0.0750 -0.0750 0.4250 1 4.79800E-15 kpt; spin; max resid(k); each
band:
7.84E-16 1.76E-15 2.34E-16 9.67E-17 2.57E-15 3.28E-15 1.71E-16 1.23E-16
1.37E-16 1.23E-15 4.80E-15
-0.0250 -0.1250 0.4750 1 5.86347E-15 kpt; spin; max resid(k); each
band:
7.98E-16 1.82E-15 2.63E-16 9.32E-17 2.92E-15 3.42E-15 3.08E-16 3.13E-16
1.03E-16 1.12E-15 5.86E-15
-0.0750 -0.0750 -0.4750 1 3.78746E-15 kpt; spin; max resid(k); each
band:
8.13E-16 1.85E-15 1.98E-16 1.06E-16 3.00E-15 3.79E-15 1.87E-16 3.74E-16
2.77E-17 7.01E-16 3.31E-15
-0.0250 -0.1250 -0.4250 1 5.63301E-15 kpt; spin; max resid(k); each
band:
8.11E-16 1.85E-15 2.21E-16 1.02E-16 3.24E-15 4.48E-15 2.38E-16 4.72E-16
9.15E-17 5.27E-16 5.63E-15
-0.0750 -0.1750 0.0250 1 1.33603E-10 kpt; spin; max resid(k); each
band:
6.87E-16 1.05E-15 1.51E-16 3.88E-17 1.63E-15 3.05E-15 2.33E-16 2.28E-16
2.51E-16 2.47E-16 1.34E-10
-0.1250 -0.1250 0.0750 1 1.33901E-09 kpt; spin; max resid(k); each
band:
6.11E-16 2.98E-16 2.23E-16 6.59E-17 2.08E-15 1.53E-15 1.15E-16 6.17E-17
2.53E-15 6.77E-17 1.34E-09
-0.1250 -0.1250 0.3750 1 2.18588E-14 kpt; spin; max resid(k); each
band:
8.30E-16 1.95E-15 1.75E-16 1.75E-16 2.12E-15 3.36E-16 3.36E-16 5.82E-17
5.82E-17 1.92E-15 2.19E-14
-0.0750 -0.1750 0.4250 1 6.39989E-15 kpt; spin; max resid(k); each
band:
8.08E-16 1.81E-15 3.11E-16 1.63E-16 2.41E-15 5.91E-16 1.04E-15 6.22E-17
5.23E-17 1.74E-15 6.40E-15
-0.0250 -0.2250 0.4750 1 3.98416E-15 kpt; spin; max resid(k); each
band:
8.05E-16 1.80E-15 4.76E-16 1.05E-16 3.69E-15 8.49E-16 1.65E-15 8.96E-17
2.31E-16 1.63E-15 3.98E-15
-0.1250 -0.1250 0.4750 1 4.52627E-15 kpt; spin; max resid(k); each
band:
8.29E-16 1.85E-15 3.50E-16 2.27E-16 2.86E-15 1.61E-15 4.08E-16 7.18E-17
5.82E-17 1.84E-15 4.53E-15
-0.0750 -0.1750 -0.4750 1 8.93840E-15 kpt; spin; max resid(k); each
band:
8.32E-16 1.81E-15 4.73E-16 1.96E-16 3.21E-15 2.70E-15 7.70E-16 2.01E-16
1.18E-16 2.19E-15 8.94E-15
-0.0250 -0.2250 -0.4250 1 6.23625E-14 kpt; spin; max resid(k); each
band:
8.20E-16 1.78E-15 6.48E-16 1.45E-16 3.25E-15 2.92E-15 1.30E-15 4.41E-16
7.04E-16 1.23E-14 6.24E-14
-0.1250 -0.1250 -0.4250 1 3.83499E-15 kpt; spin; max resid(k); each
band:
8.48E-16 1.78E-15 4.40E-16 2.59E-16 3.00E-15 3.28E-15 4.44E-16 3.47E-16
1.56E-17 2.49E-15 3.83E-15
-0.0750 -0.1750 -0.3750 1 6.72932E-15 kpt; spin; max resid(k); each
band:
8.44E-16 1.77E-15 5.17E-16 2.19E-16 2.43E-15 5.22E-15 5.66E-16 4.96E-16
4.73E-17 1.23E-15 6.73E-15
-0.0750 -0.2750 0.0250 1 2.01865E-14 kpt; spin; max resid(k); each
band:
7.44E-16 1.58E-15 1.65E-16 3.88E-17 2.03E-15 3.86E-15 1.05E-16 1.85E-16
4.57E-16 1.59E-16 2.02E-14
-0.1750 -0.1750 0.0250 1 3.58781E-15 kpt; spin; max resid(k); each
band:
7.41E-16 1.47E-15 2.22E-16 1.09E-16 2.01E-15 4.14E-16 1.56E-15 1.01E-16
9.15E-16 1.01E-16 3.59E-15
-0.1250 -0.2250 0.0750 1 2.94093E-12 kpt; spin; max resid(k); each
band:
7.27E-16 1.39E-15 1.79E-16 8.43E-17 1.96E-15 2.50E-15 4.27E-16 2.07E-16
3.31E-16 9.94E-17 2.94E-12
-0.1750 -0.1750 0.1250 1 3.76427E-15 kpt; spin; max resid(k); each
band:
7.28E-16 1.28E-15 1.68E-16 1.51E-16 1.85E-15 2.61E-16 9.42E-16 1.20E-16
1.53E-16 8.26E-17 3.76E-15
-0.1750 -0.1750 -0.4750 1 4.04546E-15 kpt; spin; max resid(k); each
band:
8.45E-16 1.87E-15 4.02E-16 4.02E-16 4.05E-15 7.69E-16 7.69E-16 3.01E-17
3.01E-17 2.07E-15 3.53E-15
-0.1250 -0.2250 -0.4250 1 4.02178E-15 kpt; spin; max resid(k); each
band:
8.49E-16 1.78E-15 6.12E-16 3.45E-16 4.02E-15 1.22E-15 1.18E-15 8.82E-17
1.12E-16 3.06E-15 3.18E-15
-0.0750 -0.2750 -0.3750 1 3.97599E-15 kpt; spin; max resid(k); each
band:
8.40E-16 1.70E-15 8.44E-16 2.52E-16 3.98E-15 1.95E-15 2.19E-15 6.20E-16
2.49E-16 2.49E-15 2.97E-15
-0.0250 -0.3250 -0.3250 1 6.09691E-15 kpt; spin; max resid(k); each
band:
8.20E-16 1.11E-15 1.62E-15 1.71E-16 3.35E-15 6.10E-15 1.82E-15 1.44E-15
4.00E-16 2.28E-15 2.45E-15
-0.1750 -0.1750 -0.3750 1 1.37378E-14 kpt; spin; max resid(k); each
band:
8.60E-16 1.70E-15 6.53E-16 4.60E-16 4.62E-15 3.76E-15 8.83E-16 3.19E-16
7.09E-17 2.43E-15 1.37E-14
-0.1250 -0.2250 -0.3250 1 8.54189E-15 kpt; spin; max resid(k); each
band:
8.59E-16 1.65E-15 7.92E-16 3.85E-16 2.68E-15 5.93E-15 1.05E-15 5.76E-16
2.23E-17 8.54E-15 2.01E-15
-0.0750 -0.3750 0.0250 1 9.65074E-15 kpt; spin; max resid(k); each
band:
7.76E-16 1.82E-15 1.34E-16 3.82E-17 3.67E-15 3.91E-15 6.88E-17 4.21E-16
1.11E-16 7.75E-16 9.65E-15
-0.1750 -0.2750 0.0250 1 1.90514E-13 kpt; spin; max resid(k); each
band:
7.75E-16 1.75E-15 3.45E-16 7.06E-17 3.42E-15 2.39E-15 1.03E-15 2.31E-16
3.04E-16 1.16E-15 1.91E-13
-0.1250 -0.3250 0.0750 1 5.20072E-15 kpt; spin; max resid(k); each
band:
7.54E-16 1.72E-15 2.09E-16 7.67E-17 3.29E-15 3.56E-15 2.23E-16 6.05E-16
1.96E-16 5.30E-16 5.20E-15
-0.2250 -0.2250 0.0750 1 3.70249E-15 kpt; spin; max resid(k); each
band:
7.53E-16 1.65E-15 3.48E-16 8.17E-17 2.39E-15 5.42E-16 1.96E-15 1.27E-16
7.45E-16 4.63E-16 3.70E-15
-0.1750 -0.2750 0.1250 1 5.88540E-14 kpt; spin; max resid(k); each
band:
7.33E-16 1.57E-15 2.61E-16 1.38E-16 2.23E-15 2.28E-15 6.71E-16 6.94E-16
4.19E-16 2.24E-16 5.89E-14
-0.2250 -0.2250 0.1750 1 1.76674E-14 kpt; spin; max resid(k); each
band:
7.26E-16 1.43E-15 2.71E-16 2.17E-16 2.09E-15 1.97E-16 1.38E-15 2.66E-16
1.77E-16 3.18E-16 1.77E-14
-0.2250 -0.2250 -0.3250 1 6.07309E-15 kpt; spin; max resid(k); each
band:
8.64E-16 1.60E-15 6.98E-16 6.98E-16 6.07E-15 1.47E-15 1.47E-15 2.99E-16
2.99E-16 1.84E-15 2.59E-15
-0.1750 -0.2750 -0.2750 1 5.70887E-15 kpt; spin; max resid(k); each
band:
8.65E-16 9.86E-16 1.48E-15 5.71E-16 3.10E-15 5.71E-15 1.32E-15 2.14E-17
2.12E-17 1.24E-15 2.81E-15
-0.0750 -0.4750 0.0250 1 5.46021E-15 kpt; spin; max resid(k); each
band:
7.86E-16 1.89E-15 4.86E-17 3.88E-17 3.87E-15 4.09E-15 5.73E-17 4.40E-16
1.41E-16 1.90E-16 5.46E-15
-0.1750 -0.3750 0.0250 1 8.02683E-14 kpt; spin; max resid(k); each
band:
7.91E-16 1.84E-15 3.43E-16 9.38E-17 3.07E-15 3.49E-15 5.02E-16 5.64E-16
4.53E-16 1.11E-15 8.03E-14
-0.1250 -0.4250 0.0750 1 4.59173E-15 kpt; spin; max resid(k); each
band:
7.67E-16 1.87E-15 1.34E-16 8.87E-17 3.85E-15 3.81E-15 1.51E-16 7.05E-16
4.23E-16 3.68E-16 4.59E-15
-0.2750 -0.2750 0.0250 1 4.20646E-15 kpt; spin; max resid(k); each
band:
7.90E-16 1.80E-15 6.63E-16 9.46E-17 4.21E-15 1.21E-15 2.24E-15 3.01E-16
5.02E-16 1.44E-15 3.46E-15
-0.2250 -0.3250 0.0750 1 4.58419E-13 kpt; spin; max resid(k); each
band:
7.61E-16 1.81E-15 4.77E-16 1.01E-16 3.91E-15 2.42E-15 1.57E-15 4.80E-16
6.86E-16 1.42E-15 4.58E-13
-0.1750 -0.3750 0.1250 1 5.05903E-15 kpt; spin; max resid(k); each
band:
7.36E-16 1.81E-15 2.65E-16 1.60E-16 3.74E-15 3.43E-15 4.02E-16 1.11E-15
5.66E-16 5.17E-16 5.06E-15
-0.2750 -0.2750 0.1250 1 3.97465E-15 kpt; spin; max resid(k); each
band:
7.31E-16 1.77E-15 4.95E-16 1.54E-16 3.72E-15 6.36E-16 2.65E-15 2.34E-16
7.93E-16 8.72E-16 3.97E-15
-0.2250 -0.3250 0.1750 1 2.30177E-13 kpt; spin; max resid(k); each
band:
6.99E-16 1.71E-15 3.70E-16 2.70E-16 3.56E-15 2.14E-15 1.16E-15 1.44E-15
6.92E-16 5.57E-16 2.30E-13
outwf : prtvol=0 or 1, do not print more k-points.

reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000

cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000

cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b

cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 7.994346454901 7.994346454901 7.994346454901 bohr
= 4.230425941506 4.230425941506 4.230425941506 angstroms
prteigrs : about to open file expl.out_EIG
Fermi (or HOMO) energy (hartree) = 0.15863 Average Vxc (hartree)=
-0.30548
Eigenvalues (hartree) for nkpt= 70 k points:
kpt# 1, nband= 11, wtk= 0.00400, kpt= -0.0250 -0.0250 0.0750 (reduced
coord)
-1.34507 -0.66901 -0.66872 -0.66872 0.00628 0.24017 0.24017
0.24412
0.28420 0.28420 0.55549
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 2, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.0250 0.1750 (reduced
coord)
-1.34489 -0.67048 -0.66917 -0.66872 0.02055 0.23173 0.23251
0.25555
0.27780 0.28538 0.53755
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 3, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.0250 0.2750 (reduced
coord)
-1.34459 -0.67278 -0.66997 -0.66872 0.04728 0.21351 0.21984
0.27625
0.27822 0.28801 0.47842
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 4, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.0250 0.3750 (reduced
coord)
-1.34429 -0.67504 -0.67077 -0.66872 0.08228 0.19030 0.20945
0.28194
0.29226 0.30326 0.41727
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 5, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.0250 0.4750 (reduced
coord)
-1.34411 -0.67642 -0.67126 -0.66872 0.11585 0.16876 0.20359
0.28273
0.29610 0.32603 0.38101
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 0.00420 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 6, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.0750 0.0250 (reduced
coord)
-1.34497 -0.66965 -0.66897 -0.66883 0.01349 0.23702 0.23767
0.24848
0.27605 0.28761 0.54780
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 7, nband= 11, wtk= 0.00400, kpt= -0.0750 -0.0750 0.2250 (reduced
coord)
-1.34481 -0.67123 -0.66900 -0.66900 0.02748 0.22681 0.22681
0.26300
0.28202 0.28202 0.53455
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 8, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.1250 0.2750 (reduced
coord)
-1.34466 -0.67226 -0.66953 -0.66899 0.04092 0.21845 0.22106
0.27295
0.27578 0.28881 0.50736
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 9, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.0750 0.3250 (reduced
coord)
-1.34454 -0.67322 -0.66982 -0.66903 0.05380 0.20963 0.21407
0.28091
0.28476 0.28798 0.47806
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 10, nband= 11, wtk= 0.02400, kpt= -0.0250 -0.1250 0.3750 (reduced
coord)
-1.34437 -0.67418 -0.67045 -0.66910 0.07196 0.19913 0.20952
0.27815
0.29310 0.29725 0.44218
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 11, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.0750 0.4250 (reduced
coord)
-1.34426 -0.67501 -0.67081 -0.66907 0.08847 0.18887 0.20403
0.28426
0.29303 0.31076 0.41282
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 12, nband= 11, wtk= 0.02400, kpt= -0.0250 -0.1250 0.4750 (reduced
coord)
-1.34415 -0.67562 -0.67134 -0.66914 0.10790 0.17841 0.20141
0.28226
0.29559 0.32324 0.38864
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 13, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.0750 -0.4750 (reduced
coord)
-1.34410 -0.67606 -0.67147 -0.66909 0.12227 0.16864 0.19862
0.28527
0.29653 0.33264 0.37369
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 0.00437 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 14, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.1250 -0.4250 (reduced
coord)
-1.34406 -0.67615 -0.67169 -0.66915 0.13143 0.16312 0.19846
0.28254
0.29728 0.33670 0.36808
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 0.02111 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 15, nband= 11, wtk= 0.02400, kpt= -0.0750 -0.1750 0.0250 (reduced
coord)
-1.34472 -0.67158 -0.66962 -0.66886 0.03425 0.22451 0.22679
0.26455
0.27079 0.29026 0.51126
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 16, nband= 11, wtk= 0.01200, kpt= -0.1250 -0.1250 0.0750 (reduced
coord)
-1.34480 -0.67061 -0.66947 -0.66922 0.02751 0.23339 0.23391
0.25512
0.26217 0.29300 0.53838
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 17, nband= 11, wtk= 0.00400, kpt= -0.1250 -0.1250 0.3750 (reduced
coord)
-1.34443 -0.67390 -0.66963 -0.66963 0.06631 0.20480 0.20480
0.28687
0.28687 0.29673 0.46925
occupation numbers for kpt# 17
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 18, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.1750 0.4250 (reduced
coord)
-1.34430 -0.67457 -0.67047 -0.66950 0.08383 0.19448 0.20107
0.28429
0.29296 0.30975 0.42911
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 19, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.2250 0.4750 (reduced
coord)
-1.34416 -0.67505 -0.67146 -0.66946 0.10489 0.18468 0.19843
0.28115
0.29520 0.32305 0.39605
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 20, nband= 11, wtk= 0.01200, kpt= -0.1250 -0.1250 0.4750 (reduced
coord)
-1.34421 -0.67498 -0.67081 -0.66973 0.10010 0.18708 0.19532
0.28872
0.29376 0.32319 0.40131
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 21, nband= 11, wtk= 0.02400, kpt= -0.0750 -0.1750 -0.4750 (reduced
coord)
-1.34411 -0.67525 -0.67159 -0.66968 0.11905 0.17801 0.19258
0.28772
0.29591 0.33560 0.37502
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 22, nband= 11, wtk= 0.02400, kpt= -0.0250 -0.2250 -0.4250 (reduced
coord)
-1.34402 -0.67526 -0.67251 -0.66959 0.13864 0.16943 0.18941
0.28513
0.29540 0.34745 0.35822
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 2.00000 0.00324 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 23, nband= 11, wtk= 0.01200, kpt= -0.1250 -0.1250 -0.4250 (reduced
coord)
-1.34407 -0.67541 -0.67178 -0.66979 0.13385 0.16915 0.19055
0.28979
0.29716 0.34486 0.35882
occupation numbers for kpt# 23
2.00000 2.00000 2.00000 2.00000 2.00000 0.00365 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 24, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.1750 -0.3750 (reduced
coord)
-1.34404 -0.67539 -0.67216 -0.66972 0.14372 0.16337 0.18949
0.28834
0.29726 0.34952 0.35279
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 2.00058 0.01377 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 25, nband= 11, wtk= 0.02400, kpt= -0.0750 -0.2750 0.0250 (reduced
coord)
-1.34441 -0.67395 -0.67047 -0.66886 0.06571 0.20209 0.21537
0.27448
0.28911 0.29308 0.44576
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 26, nband= 11, wtk= 0.01200, kpt= -0.1750 -0.1750 0.0250 (reduced
coord)
-1.34446 -0.67333 -0.67028 -0.66919 0.06001 0.20822 0.21736
0.26837
0.28411 0.29487 0.46771
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 27, nband= 11, wtk= 0.02400, kpt= -0.1250 -0.2250 0.0750 (reduced
coord)
-1.34451 -0.67274 -0.67026 -0.66928 0.05375 0.21451 0.22389
0.26115
0.27505 0.29583 0.47744
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 28, nband= 11, wtk= 0.01200, kpt= -0.1750 -0.1750 0.1250 (reduced
coord)
-1.34456 -0.67173 -0.67016 -0.66983 0.04750 0.22654 0.23212
0.24797
0.26408 0.29750 0.50558
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 29, nband= 11, wtk= 0.00400, kpt= -0.1750 -0.1750 -0.4750 (reduced
coord)
-1.34415 -0.67497 -0.67065 -0.67065 0.11569 0.18580 0.18580
0.29377
0.29377 0.33707 0.37880
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 30, nband= 11, wtk= 0.01200, kpt= -0.1250 -0.2250 -0.4250 (reduced
coord)
-1.34408 -0.67487 -0.67176 -0.67036 0.13322 0.17725 0.18420
0.29305
0.29646 0.34961 0.35537
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 31, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.2750 -0.3750 (reduced
coord)
-1.34402 -0.67459 -0.67293 -0.67001 0.15085 0.17055 0.17919
0.29215
0.29565 0.34191 0.36178
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.10448 0.00178 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 32, nband= 11, wtk= 0.00400, kpt= -0.0250 -0.3250 -0.3250 (reduced
coord)
-1.34398 -0.67406 -0.67406 -0.66974 0.16587 0.16587 0.17067
0.29202
0.29202 0.34110 0.37645
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 0.00258 0.00258 0.00165
0.00000
0.00000 0.00000 0.00000
kpt# 33, nband= 11, wtk= 0.01200, kpt= -0.1750 -0.1750 -0.3750 (reduced
coord)
-1.34405 -0.67457 -0.67203 -0.67077 0.14769 0.17127 0.18173
0.29484
0.29771 0.33871 0.36074
occupation numbers for kpt# 33
2.00000 2.00000 2.00000 2.00000 2.01975 0.00110 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 34, nband= 11, wtk= 0.01200, kpt= -0.1250 -0.2250 -0.3250 (reduced
coord)
-1.34403 -0.67437 -0.67268 -0.67050 0.15854 0.16485 0.17966
0.29434
0.29754 0.33366 0.36666
occupation numbers for kpt# 34
2.00000 2.00000 2.00000 2.00000 0.86942 0.00005 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 35, nband= 11, wtk= 0.02400, kpt= -0.0750 -0.3750 0.0250 (reduced
coord)
-1.34416 -0.67583 -0.67115 -0.66886 0.10182 0.17893 0.20707
0.27890
0.29554 0.31594 0.39497
occupation numbers for kpt# 35
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 36, nband= 11, wtk= 0.02400, kpt= -0.1750 -0.2750 0.0250 (reduced
coord)
-1.34420 -0.67493 -0.67126 -0.66931 0.09402 0.18844 0.20736
0.27336
0.29514 0.31070 0.41139
occupation numbers for kpt# 36
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 37, nband= 11, wtk= 0.02400, kpt= -0.1250 -0.3250 0.0750 (reduced
coord)
-1.34422 -0.67489 -0.67108 -0.66926 0.08817 0.19044 0.21419
0.26792
0.29594 0.30220 0.41785
occupation numbers for kpt# 37
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 38, nband= 11, wtk= 0.01200, kpt= -0.2250 -0.2250 0.0750 (reduced
coord)
-1.34424 -0.67423 -0.67117 -0.66959 0.08342 0.19705 0.21597
0.26251
0.29288 0.29984 0.43505
occupation numbers for kpt# 38
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 39, nband= 11, wtk= 0.02400, kpt= -0.1750 -0.2750 0.1250 (reduced
coord)
-1.34426 -0.67377 -0.67103 -0.66990 0.07773 0.20250 0.22385
0.25408
0.28649 0.29723 0.44744
occupation numbers for kpt# 39
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 40, nband= 11, wtk= 0.01200, kpt= -0.2250 -0.2250 0.1750 (reduced
coord)
-1.34429 -0.67280 -0.67100 -0.67060 0.07213 0.21311 0.23285
0.24186
0.27491 0.29736 0.47581
occupation numbers for kpt# 40
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 41, nband= 11, wtk= 0.00400, kpt= -0.2250 -0.2250 -0.3250 (reduced
coord)
-1.34403 -0.67376 -0.67194 -0.67194 0.15982 0.17398 0.17398
0.29796
0.29796 0.32263 0.37607
occupation numbers for kpt# 41
2.00000 2.00000 2.00000 2.00000 0.47606 0.00010 0.00010
0.00000
0.00000 0.00000 0.00000
kpt# 42, nband= 11, wtk= 0.00400, kpt= -0.1750 -0.2750 -0.2750 (reduced
coord)
-1.34402 -0.67318 -0.67318 -0.67134 0.16827 0.16827 0.17220
0.29787
0.29787 0.32061 0.38677
occupation numbers for kpt# 42
2.00000 2.00000 2.00000 2.00000 0.00481 0.00481 0.00053
0.00000
0.00000 0.00000 0.00000
kpt# 43, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.4750 0.0250 (reduced
coord)
-1.34407 -0.67654 -0.67141 -0.66886 0.12467 0.16329 0.20407
0.27895
0.29754 0.32964 0.37587
occupation numbers for kpt# 43
2.00000 2.00000 2.00000 2.00000 2.00000 0.01604 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 44, nband= 11, wtk= 0.02400, kpt= -0.1750 -0.3750 0.0250 (reduced
coord)
-1.34403 -0.67587 -0.67196 -0.66934 0.12794 0.16832 0.20074
0.27654
0.29674 0.33395 0.37257
occupation numbers for kpt# 44
2.00000 2.00000 2.00000 2.00000 2.00000 0.00476 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 45, nband= 11, wtk= 0.02400, kpt= -0.1250 -0.4250 0.0750 (reduced
coord)
-1.34404 -0.67621 -0.67158 -0.66925 0.12188 0.16801 0.20849
0.27030
0.29867 0.32533 0.38006
occupation numbers for kpt# 45
2.00000 2.00000 2.00000 2.00000 2.00000 0.00505 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 46, nband= 11, wtk= 0.01200, kpt= -0.2750 -0.2750 0.0250 (reduced
coord)
-1.34402 -0.67521 -0.67253 -0.66956 0.12769 0.17611 0.19479
0.27914
0.29281 0.33750 0.37329
occupation numbers for kpt# 46
2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 47, nband= 11, wtk= 0.02400, kpt= -0.2250 -0.3250 0.0750 (reduced
coord)
-1.34402 -0.67534 -0.67215 -0.66967 0.11811 0.17808 0.20622
0.26930
0.29348 0.32468 0.38853
occupation numbers for kpt# 47
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 48, nband= 11, wtk= 0.02400, kpt= -0.1750 -0.3750 0.1250 (reduced
coord)
-1.34402 -0.67548 -0.67174 -0.66986 0.11270 0.17858 0.21644
0.26015
0.29694 0.31434 0.39633
occupation numbers for kpt# 48
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 49, nband= 11, wtk= 0.01200, kpt= -0.2750 -0.2750 0.1250 (reduced
coord)
-1.34402 -0.67481 -0.67214 -0.67015 0.10918 0.18558 0.21575
0.26072
0.29050 0.31222 0.41049
occupation numbers for kpt# 49
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 50, nband= 11, wtk= 0.02400, kpt= -0.2250 -0.3250 0.1750 (reduced
coord)
-1.34402 -0.67452 -0.67187 -0.67064 0.10412 0.18915 0.22680
0.25098
0.29229 0.30074 0.42378
occupation numbers for kpt# 50
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.

Total charge density [el/Bohr^3]
, Maximum= 7.6750E-01 at reduced coord. 0.9259 0.9444 0.9815
,Next maximum= 7.6750E-01 at reduced coord. 0.9444 0.9259 0.9815
, Minimum= 8.4258E-03 at reduced coord. 0.5000 0.0000 0.0000
,Next minimum= 8.4258E-03 at reduced coord. 0.0000 0.5000 0.0000

--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :

Kinetic energy = 1.02831785257182E+01
Hartree energy = 9.60347238828553E+00
XC energy = -4.97208149774172E+00
Ewald energy = -2.27612943099184E+01
PspCore energy = 4.92668495250317E-01
Loc. psp. energy= -3.53555600164605E+01
Spherical terms = 5.72173987810831E+00
>>>>> Internal E= -3.69878765367583E+01

-kT*entropy = -6.04932607580564E-05
>>>>>>>>> Etotal= -3.69879370300191E+01

"Double-counting" decomposition of free energy:
Band energy = -6.50553204867080E+00
Ewald energy = -2.27612943099184E+01
PspCore energy = 4.92668495250317E-01
Dble-C XC-energy= -8.06096592553161E+00
Spherical terms = -1.52751782623263E-01
>>>>> Internal E= -3.69878755714937E+01

-kT*entropy = -6.04932607580564E-05
>>>> Etotal (DC)= -3.69879360647545E+01

>Total energy in eV = -1.00649295271336E+03
>Total DC energy in eV = -1.00649292644717E+03
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.25390492E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.25390492E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.25390492E-07 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= 3.6891E-03
GPa]
- sigma(1 1)= -3.68911502E-03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.68911502E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.68911502E-03 sigma(2 1)= 0.00000000E+00

== END DATASET(S)
==============================================================
================================================================================

-outvars: echo values of variables after computation --------
acell 7.9943464549E+00 7.9943464549E+00 7.9943464549E+00 Bohr
amu 4.00780000E+01
dilatmx 1.05000000E+00
ecut 1.80000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -3.6987936065E+01
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
ionmov 3
ixc 7
kpt -2.50000000E-02 -2.50000000E-02 7.50000000E-02
-2.50000000E-02 -2.50000000E-02 1.75000000E-01
-2.50000000E-02 -2.50000000E-02 2.75000000E-01
-2.50000000E-02 -2.50000000E-02 3.75000000E-01
-2.50000000E-02 -2.50000000E-02 4.75000000E-01
-7.50000000E-02 -7.50000000E-02 2.50000000E-02
-7.50000000E-02 -7.50000000E-02 2.25000000E-01
-2.50000000E-02 -1.25000000E-01 2.75000000E-01
-7.50000000E-02 -7.50000000E-02 3.25000000E-01
-2.50000000E-02 -1.25000000E-01 3.75000000E-01
-7.50000000E-02 -7.50000000E-02 4.25000000E-01
-2.50000000E-02 -1.25000000E-01 4.75000000E-01
-7.50000000E-02 -7.50000000E-02 -4.75000000E-01
-2.50000000E-02 -1.25000000E-01 -4.25000000E-01
-7.50000000E-02 -1.75000000E-01 2.50000000E-02
-1.25000000E-01 -1.25000000E-01 7.50000000E-02
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-7.50000000E-02 -1.75000000E-01 4.25000000E-01
-2.50000000E-02 -2.25000000E-01 4.75000000E-01
-1.25000000E-01 -1.25000000E-01 4.75000000E-01
-7.50000000E-02 -1.75000000E-01 -4.75000000E-01
-2.50000000E-02 -2.25000000E-01 -4.25000000E-01
-1.25000000E-01 -1.25000000E-01 -4.25000000E-01
-7.50000000E-02 -1.75000000E-01 -3.75000000E-01
-7.50000000E-02 -2.75000000E-01 2.50000000E-02
-1.75000000E-01 -1.75000000E-01 2.50000000E-02
-1.25000000E-01 -2.25000000E-01 7.50000000E-02
-1.75000000E-01 -1.75000000E-01 1.25000000E-01
-1.75000000E-01 -1.75000000E-01 -4.75000000E-01
-1.25000000E-01 -2.25000000E-01 -4.25000000E-01
-7.50000000E-02 -2.75000000E-01 -3.75000000E-01
-2.50000000E-02 -3.25000000E-01 -3.25000000E-01
-1.75000000E-01 -1.75000000E-01 -3.75000000E-01
-1.25000000E-01 -2.25000000E-01 -3.25000000E-01
-7.50000000E-02 -3.75000000E-01 2.50000000E-02
-1.75000000E-01 -2.75000000E-01 2.50000000E-02
-1.25000000E-01 -3.25000000E-01 7.50000000E-02
-2.25000000E-01 -2.25000000E-01 7.50000000E-02
-1.75000000E-01 -2.75000000E-01 1.25000000E-01
-2.25000000E-01 -2.25000000E-01 1.75000000E-01
-2.25000000E-01 -2.25000000E-01 -3.25000000E-01
-1.75000000E-01 -2.75000000E-01 -2.75000000E-01
-7.50000000E-02 -4.75000000E-01 2.50000000E-02
-1.75000000E-01 -3.75000000E-01 2.50000000E-02
-1.25000000E-01 -4.25000000E-01 7.50000000E-02
-2.75000000E-01 -2.75000000E-01 2.50000000E-02
-2.25000000E-01 -3.25000000E-01 7.50000000E-02
-1.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.75000000E-01 -2.75000000E-01 1.25000000E-01
-2.25000000E-01 -3.25000000E-01 1.75000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 8.01000000E+01
kptrlatt 10 0 10 0 10 10 -10-10 0
P mkmem 70
natom 1
nband 11
ngfft 30 30 30
ngfftdg 54 54 54
nkpt 70
nstep 20
nsym 48
ntime 20
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.004201
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.004372
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.021107
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000001 0.003241
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.003647
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000579 0.013771
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000002
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.104476 0.001777
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.002576 0.002576
0.001647 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.019748 0.001095
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.869419 0.000046
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.476063 0.000103
0.000103 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.004807 0.004807
0.000533 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.016039
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.004762
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.005050
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000009
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 4
optcell 1
pawecutdg 6.00000000E+01 Hartree
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 -5.00000000E-01
spgroup 229
strten -1.2539049193E-07 -1.2539049193E-07 -1.2539049193E-07
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 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe 1.00000000E-12 Hartree
tsmear 5.00000000E-03 Hartree
typat 1
useylm 1
wtk 0.00400 0.01200 0.01200 0.01200 0.01200 0.01200
0.00400 0.01200 0.01200 0.02400 0.01200 0.02400
0.01200 0.01200 0.02400 0.01200 0.00400 0.01200
0.01200 0.01200 0.02400 0.02400 0.01200 0.01200
0.02400 0.01200 0.02400 0.01200 0.00400 0.01200
0.01200 0.00400 0.01200 0.01200 0.02400 0.02400
0.02400 0.01200 0.02400 0.01200 0.00400 0.00400
0.01200 0.02400 0.02400 0.01200 0.02400 0.02400
0.01200 0.02400
outvar1 : prtvol=0, do not print more k-points.
znucl 20.00000

================================================================================

- Total cpu time (s,m,h): 299.0 4.98 0.083
- Total wall clock time (s,m,h): 299.0 4.98 0.083

- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls

- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 192.160 64.3 192.169 64.3 162780
- nonlop(apply) 27.803 9.3 27.830 9.3 162780
- vtowfk(ssdiag) 11.492 3.8 11.495 3.8 -1
- fourwf(den) 9.883 3.3 9.872 3.3 15100
- projbd 8.750 2.9 8.704 2.9 127360
- vtorho(4)-mkrho- 8.186 2.7 8.180 2.7 114
- status 7.533 2.5 7.534 2.5 46675
- nonlop(forces) 4.070 1.4 4.148 1.4 29260
- getghc-other 3.864 1.3 3.703 1.2 -1
- forces 3.535 1.2 3.543 1.2 38
- vtorho-kpt loop 3.257 1.1 3.187 1.1 38
- fourdp 2.537 0.8 2.535 0.8 464
- 58 others 9.233 3.1 9.251 3.1

- subtotal 292.303 97.8 292.151 97.7

================================================================================

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
http://www.abinit.org/about/?text=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 suggestiong to cite this paper.

[2] A brief introduction to the ABINIT software package.
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.
Z. Kristallogr. 220, 558-562 (2005).
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 the
authors
of this part are not in the list of authors of the first paper.
The .pdf of the latter paper is available at
http://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).

[3] First-principles computation of material properties : the ABINIT
software project.
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese,
L. Sindic,
M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph.
Ghosez, J.-Y. Raty, D.C. Allan.
Computational Materials Science 25, 478-492 (2002).
http://dx.doi.org/10.1016/S0927-0256(02)00325-7
Comment : the original paper describing the ABINIT project.


And optionally :

[4] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations
on computers with overlapping multiply-add instructions.
S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997).

[5] Iterative minimization techniques for ab initio total-energy
calculations:
molecular dynamics and conjugate gradients.
M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev.
Mod. Phys. 64, 1045 (1992).

================================================================================

Calculation completed.
.Delivered 1 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 299.0 wall= 299.0

Archive powered by MHonArc 2.6.16.

Top of Page