forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] paw total energy computation.

From: Emmanuel Arras <emmanuel.arras@cea.fr>
To: forum@abinit.org
Subject: Re: [abinit-forum] paw total energy computation.
Date: Mon, 05 Nov 2007 16:57:33 +0100

sorry for the lack of information. Here is the full output, the log, and the input. WARNINGS signal a high value in the matrix, but not that high, and this high value is due to the pseudo.
Thanks

Emmanuel ARRAS

TORRENT Marc a écrit :

Emmanuel Arras a écrit :

Hello all,
I am using abinit with paw and I am getting strange total energies for a simple 8 Germanium atoms on a diamond lattice computation : /Etotal/ and /Etotal (DC)/ are completely different.
Etot and etotdc are equal when SCF cycle is strongly converged.
But there, in your case, there must be an error; it can be a new buggy developpement (for which people did not test the etot-etotdc comparison)...
You gave too few informations to help us to make an opinion.

Why would that be? Could it be the pseudo?

no, it can't !

Marc

Thanks

Emmanuel ARRAS

Here is what I get ( The results are well converged, <e-8 ).
/
Components of total free energy (in Hartree) :

Kinetic energy = 1.17111539934157E+02
Hartree energy = 3.14320558619736E+02
XC energy = -9.14828969648226E+01
Ewald energy = -4.03402072037406E+02
PspCore energy = 1.63251069409665E+01
Loc. psp. energy= -7.85367608365186E+02
Spherical terms = 9.18907825835712E+01
>>>>>>>>> Etotal= -7.40604589288985E+02

"Double-counting" decomposition of free energy:
Band energy = -6.91266218318575E+01
Ewald energy = -4.03402072037406E+02
PspCore energy = 1.63251069409665E+01
Dble-C XC-energy= -2.88542171104060E+02
Spherical terms = -1.72723062301667E+02
>>>> Etotal (DC)= -9.17468820334024E+02

/

############################################# DATA Sets
#############################################

#ndtset 5 # Number of DaTaSETs

########################################### Optimization
############################################

#nbdblock 4 # Number of BanDs in a BLOCK (1 (1.4))

fftalg 401
wfoptalg 4 # WaveFunction OPTimisation ALGorithm (0
[0;11]) (4 for band para. 10 for PAW band para)

npband 4
npfft 1
npkpt 4

nband 60 # specifier le nombre de bande de sorte que
nband est un multiple de npband (si ce n'est pas le cas pas dÃ©faut)
#nline 5

fft_opt_lob 2
intxc 0
iprcch 0 # (pas de prediction de densite et pas de
correction des forces en fonction du residu)
nloalg 4 # (reste a generaliser pour nloalg > 10)
istwfk 4*1 # (pas d'utilisation de la symetrie
d'inversion du temps) = nkptÂ²*1

########################################### CV PARAMETERS
###########################################

diemac 12 # DIElectric MACroscopic constant ( metal :
10^6 / SC : 12 [>1] )
diemix 0.5d0 # DIElectric MIXing factor ( 1 [0.1] )

#occopt 3 # OCCupation OPTion (1 : semiconductor
(0/1 occ.), 3 : Metallic occ. of levels (Fermi-Dirac smearing))
#tsmear 1000 K # Temperature of SMEARing

#### ####
#### ELECTRONIC CV ####
#### ####
toldfe 1.0d-8 # TOLerance on the DiFference of total
Energy
#tolwfr 1.0d-11 # electronic convergence d-16 -> d-20
nstep 40 # Number of electronic steps 12-20
#tolrff 0.02 # TOLerance on the Relative diFference of
Forces (0.02)

#toldff 5.0d-6 # TOLerance on the DiFference of Forces
(5.0d-6)

#### ####
#### GEOMETRIC CV ####
#### ####

#ionmov 2 # IONic MOVEs ( 2 (BFGS) [0.12] )
#tolmxf 5.0d-4 # TOLerance on the MaXimal Force (5.0d-5)
#ntime 20 # Number of TIME steps

#cpus 82800
#cpum 1380 # MAXCPUTIME
#cpuh 23

chkexit 2 # looks for the abinit.exit file, and
exits if finds it.

#prtgeo 4 # Print distances and angles for N first
neighbours

################################ RESTART ( 0 [-n.n] : -1 for last )
#################################

#getacfd -1 # GET ACFD variables

#getden -1 # GET the DENsity from _DEN file
#getkss -1 # GET Kohn-Sham Structure from ...

#getocc -1 # GET OCC parameters from ...
#getscr -1 # GET SCReening (the inverse dielectric
matrix) from ...

#getwfk -1 # GET the wavefunctions from _WFK file
#getwfq -1 # GET the wavefunctions from _WFQ file
#get1wf -1 # GET the first-order wavefunctions from
_1WF file
#getddk -1 # GET the ddk wavefunctions from _1WF file

############################################## METHODE
##############################################

ecut 30 Ry # cutoff (default is in eV : 1 Ry = 1/2Ht =
13.606eV)

iscf 17 # 4 for andersen mixing with 2 step history

ixc 11 # 1 -> 9 : LDA / 11 -> 16 : GGA

nsppol 1 # Number of SPin POLarization ( 1 (1;2) )

#### ####
#### PAW parameters ####
#### ####

usepaw 1 # Use PAW
pawecutdg 90 Ry # PAW - Energy CUToff for the Double Grid
pawovlp -1 # PAW overlap : <0 means always allowed

############################################# K-POINTS
##############################################

kptopt 1 # KPoinTs OPTion
ngkpt 3 3 3 # Number of Grid points for K PoinTs
generation

nshiftk 1 # Number of SHIFTs for K point grids ( 1
[1.8] )

shiftk # SHIFT for K points
0.5 0.5 0.5 # Monkhorst-Pack grid
# 0.5 0.0 0.0
# 0.0 0.5 0.0
# 0.0 0.0 0.5

############################################# GEOMETRY
##############################################

chkprim 0 # 0 = non primitive cell

acell 3*5.6 Angstrom

rprim
1 0 0
0 1 0
0 0 1

natom 8
ntypat 1
znucl 32
typat 8*1
xred
0.00 0.00 0.00
0.50 0.50 0.00
0.50 0.00 0.50
0.00 0.50 0.50
0.25 0.25 0.25
0.75 0.75 0.25
0.75 0.25 0.75
0.25 0.75 0.75

.Version 5.5.x of ABINIT
.(MPI + MPI-FFT version, prepared for a x86_64_linux_pathscale computer)

.Copyright (C) 1998-2007 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

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

.Starting date : Mon 5 Nov 2007.

- input file -> Ge_paw.in
- output file -> Ge_paw.out
- root for input files -> Ge_paw_in
- root for output files -> Ge_paw_out

Symmetries : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 xclevel =
2
lmnmax = 14 lnmax = 4 mband = 60 mffmem =
1
P mgfft = 40 mkmem = 1 mpssoang= 3 mpw =
832
mqgrid = 3001 natom = 8 nfft = 64000 nkpt =
4
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 192 n1xccc = 1 ntypat = 1 occopt =
1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 64 nfftf = 262144
================================================================================
P This job should need less than 129.700 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 3.049 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 1.0582466300E+01 1.0582466300E+01 1.0582466300E+01 Bohr
amu 7.26100000E+01
chkexit 2
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 1.50000000E+01 Hartree
fftalg 401
fft_opt_l 2
iprcch 0
istwfk 0 0 0 1
ixc 11
kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlen 3.17473989E+01
kptopt 1
kptrlatt 3 0 0 0 3 0 0 0 3
P mkmem 1
natom 8
npfft 1
npband 4
npkpt 4
nband 60
ngfft 40 40 40
ngfftdg 64 64 64
nkpt 4
nloalg 4
nstep 40
nsym 192
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 0.000000 0.000000 0.000000 0.000000
pawecutdg 4.50000000E+01 Hartree
pawovlp -1.0000000000E+00
pawsphmix 5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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
-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
-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
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 -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 -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 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
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
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
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
-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 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 -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 -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 -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 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
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 -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 -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
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
toldfe 1.00000000E-08 Hartree
typat 1 1 1 1 1 1 1 1
useylm 1
wfoptalg 4
wtk 0.29630 0.44444 0.22222 0.03704
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.8000000000E+00 2.8000000000E+00 0.0000000000E+00
2.8000000000E+00 0.0000000000E+00 2.8000000000E+00
0.0000000000E+00 2.8000000000E+00 2.8000000000E+00
1.4000000000E+00 1.4000000000E+00 1.4000000000E+00
4.2000000000E+00 4.2000000000E+00 1.4000000000E+00
4.2000000000E+00 1.4000000000E+00 4.2000000000E+00
1.4000000000E+00 4.2000000000E+00 4.2000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.2912331500E+00 5.2912331500E+00 0.0000000000E+00
5.2912331500E+00 0.0000000000E+00 5.2912331500E+00
0.0000000000E+00 5.2912331500E+00 5.2912331500E+00
2.6456165750E+00 2.6456165750E+00 2.6456165750E+00
7.9368497250E+00 7.9368497250E+00 2.6456165750E+00
7.9368497250E+00 2.6456165750E+00 7.9368497250E+00
2.6456165750E+00 7.9368497250E+00 7.9368497250E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
7.5000000000E-01 7.5000000000E-01 2.5000000000E-01
7.5000000000E-01 2.5000000000E-01 7.5000000000E-01
2.5000000000E-01 7.5000000000E-01 7.5000000000E-01
znucl 32.00000

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

chkinp: Checking input parameters for consistency.

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

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 10.5824663 0.0000000 0.0000000 G(1)= 0.0944959 0.0000000
0.0000000
R(2)= 0.0000000 10.5824663 0.0000000 G(2)= 0.0000000 0.0944959
0.0000000
R(3)= 0.0000000 0.0000000 10.5824663 G(3)= 0.0000000 0.0000000
0.0944959
Unit cell volume ucvol= 1.1851155E+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)= 15.000 => boxcut(ratio)= 2.16802

Fine grid specifications (used for densities):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
ecut(hartree)= 45.000 => boxcut(ratio)= 2.00273

--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 32ge.14.paw
- pspatm: opening atomic psp file 32ge.14.paw
Paw atomic data for element Ge - Generated by AtomPAW (N. Holzwarth) +
AtomPAW2Abinit v3.1.1
32.00000 14.00000 20070628 znucl, zion, pspdat
7 11 2 0 1418 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 14), orbitals= 0 1 2 2
Spheres core radius: rc_sph= 1.80697316
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1418 , AA= 0.20144E-03 BB=
0.64460E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1413 , AA= 0.20144E-03 BB=
0.64460E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1530 , AA= 0.20144E-03 BB=
0.64460E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1678 , AA= 0.20144E-03 BB=
0.64460E-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

1.87319043E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 60 bands with npw= 819 for ikpt= 1 by node 0
P newkpt: treating 60 bands with npw= 829 for ikpt= 2 by node 1
P newkpt: treating 60 bands with npw= 819 for ikpt= 3 by node 2
P newkpt: treating 60 bands with npw= 832 for ikpt= 4 by node 3

setup2: Arith. and geom. avg. npw (full set) are 823.926 823.910

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

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -774.98523818219 -7.750E+02 1.011E-01 6.062E+03 2.865E-31
2.865E-31
ETOT 2 -811.74819607572 -3.676E+01 2.351E-02 4.132E+03 3.294E-31
2.003E-31
ETOT 3 -943.11324818056 -1.314E+02 9.609E-03 6.324E+02 2.112E-31
1.906E-31
ETOT 4 -905.92594828646 3.719E+01 8.992E-03 8.684E+00 4.112E-31
2.859E-31
ETOT 5 -923.41820664349 -1.749E+01 9.526E-03 1.410E+01 4.848E-31
3.145E-31
ETOT 6 -914.78917107045 8.629E+00 2.581E-03 1.629E+00 5.265E-31
4.356E-31
ETOT 7 -918.17150616727 -3.382E+00 4.792E-04 1.051E-02 5.692E-31
2.151E-31
ETOT 8 -917.88113430607 2.904E-01 1.902E-04 9.718E-04 3.461E-31
3.371E-31
ETOT 9 -917.94368097468 -6.255E-02 3.925E-05 1.246E-04 4.488E-31
4.131E-31
ETOT 10 -917.92316085116 2.052E-02 1.500E-05 1.719E-07 2.656E-31
3.090E-31
ETOT 11 -917.92097044370 2.190E-03 7.902E-06 2.435E-08 4.946E-31
3.533E-31
ETOT 12 -917.92118985355 -2.194E-04 8.063E-06 1.013E-09 4.044E-31
2.935E-31
ETOT 13 -917.92130328175 -1.134E-04 6.181E-06 2.385E-09 2.764E-31
2.267E-31
ETOT 14 -917.92142315153 -1.199E-04 6.556E-06 5.836E-11 4.193E-31
4.356E-31
ETOT 15 -917.92142308510 6.642E-08 4.678E-06 7.290E-11 4.808E-31
1.739E-31
ETOT 16 -917.92145025278 -2.717E-05 3.862E-06 2.445E-11 2.630E-31
2.178E-31
ETOT 17 -917.92146234519 -1.209E-05 3.523E-06 1.655E-11 3.145E-31
2.811E-31
ETOT 18 -917.92148703879 -2.469E-05 2.588E-06 4.595E-11 5.203E-31
4.123E-31
ETOT 19 -917.92145713847 2.990E-05 2.785E-06 1.291E-11 4.348E-31
2.687E-31
ETOT 20 -917.92146135945 -4.221E-06 1.795E-06 3.122E-12 3.805E-31
2.485E-31
ETOT 21 -917.92146709112 -5.732E-06 2.177E-06 3.024E-14 4.317E-31
3.521E-31
ETOT 22 -917.92146718035 -8.923E-08 1.162E-06 1.475E-14 5.731E-31
3.665E-31
ETOT 23 -917.92146758293 -4.026E-07 1.829E-06 1.248E-14 3.820E-31
3.075E-31
ETOT 24 -917.92146711515 4.678E-07 8.842E-07 3.508E-15 3.580E-31
3.137E-31
ETOT 25 -917.92146732676 -2.116E-07 1.302E-06 1.080E-16 5.097E-31
2.954E-31
ETOT 26 -917.92146730684 1.992E-08 7.700E-07 6.498E-18 5.020E-31
4.115E-31
ETOT 27 -917.92146731634 -9.509E-09 8.997E-07 5.419E-18 6.328E-31
3.090E-31
ETOT 28 -917.92146732089 -4.543E-09 5.793E-07 2.125E-18 5.071E-31
2.493E-31

At SCF step 28, etot is converged :
for the second time, diff in etot= 4.543E-09 < toldfe= 1.000E-08

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.95477922E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.95477922E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.95477922E-02 sigma(2 1)= 0.00000000E+00

PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = 62.268385590514413
Compensation charge over fine fft grid = 62.268710170396076

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

Total pseudopotential strength Dij (hartree):
Atom # 1
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...
Atom # 8
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

Augmentation waves occupancies Rhoij:
Atom # 1
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
Atom # 8
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...

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

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

Mean square residual over all n,k,spin= 2.4136E-09; max= 5.7926E-07
0.1667 0.1667 0.1667 1 5.79264E-07 kpt; spin; max resid(k); each
band:
1.56E-25 2.06E-25 1.43E-25 1.57E-25 1.64E-25 1.29E-25 1.42E-25 1.66E-25
1.40E-25 1.90E-25 1.63E-25 1.56E-25 2.05E-25 2.00E-25 1.51E-25 1.77E-25
2.04E-25 1.81E-25 1.52E-25 1.54E-25 1.22E-25 2.14E-25 2.03E-25 1.42E-25
1.43E-25 1.37E-25 1.18E-25 1.25E-25 1.27E-25 1.53E-25 1.42E-25 2.63E-25
1.61E-25 2.12E-25 1.73E-25 1.48E-25 1.68E-25 1.60E-25 1.75E-25 1.74E-25
1.01E-26 3.27E-26 3.40E-26 2.45E-26 1.80E-26 1.72E-26 1.83E-26 1.04E-27
8.35E-27 9.95E-27 1.25E-26 1.24E-26 9.26E-25 5.81E-24 2.72E-24 2.71E-19
1.33E-18 1.84E-19 2.54E-23 5.79E-07
0.5000 0.1667 0.1667 1 7.33285E-13 kpt; spin; max resid(k); each
band:
1.56E-25 1.85E-25 1.85E-25 1.89E-25 1.64E-25 1.74E-25 1.21E-25 1.28E-25
1.84E-25 1.82E-25 1.82E-25 1.89E-25 1.85E-25 1.89E-25 1.30E-25 1.37E-25
1.94E-25 2.01E-25 1.55E-25 1.55E-25 2.38E-25 2.07E-25 1.60E-25 1.62E-25
2.06E-25 2.10E-25 1.31E-25 1.30E-25 9.87E-26 1.42E-25 1.65E-25 1.32E-25
2.03E-25 2.02E-25 1.73E-25 1.76E-25 1.62E-25 1.62E-25 1.76E-25 1.69E-25
4.36E-26 4.37E-26 5.22E-26 5.22E-26 1.57E-26 1.57E-26 2.77E-27 3.00E-27
8.29E-27 8.03E-27 1.54E-26 1.53E-26 1.19E-26 1.22E-26 1.17E-18 1.87E-18
1.68E-25 4.39E-26 7.11E-14 7.33E-13
0.5000 0.5000 0.1667 1 2.49855E-15 kpt; spin; max resid(k); each
band:
1.47E-25 1.57E-25 1.48E-25 1.36E-25 1.38E-25 1.47E-25 1.49E-25 1.42E-25
1.48E-25 1.47E-25 1.57E-25 1.42E-25 1.68E-24 1.70E-24 2.89E-24 1.67E-24
1.41E-25 1.33E-25 1.32E-25 1.22E-25 1.42E-25 1.43E-25 1.46E-25 1.44E-25
1.16E-25 1.11E-25 1.11E-25 1.13E-25 1.66E-25 1.63E-25 1.65E-25 1.66E-25
1.70E-25 1.59E-25 1.68E-25 1.41E-25 1.53E-25 1.59E-25 1.54E-25 1.56E-25
6.40E-26 6.35E-26 6.42E-26 6.27E-26 8.10E-27 8.08E-27 8.01E-27 8.01E-27
1.34E-26 1.35E-26 1.31E-26 1.29E-26 9.89E-27 1.00E-26 9.81E-27 9.89E-27
1.10E-17 1.09E-17 1.28E-15 2.50E-15
0.5000 0.5000 0.5000 1 6.25465E-19 kpt; spin; max resid(k); each
band:
1.34E-25 1.32E-25 1.26E-25 1.30E-25 1.22E-25 1.33E-25 1.28E-25 1.32E-25
1.69E-25 1.68E-25 1.64E-25 1.64E-25 1.09E-24 1.88E-24 1.07E-24 1.13E-24
1.60E-25 1.55E-25 1.54E-25 1.44E-25 9.61E-26 8.84E-26 8.78E-26 9.53E-26
8.50E-26 8.73E-26 9.25E-26 8.99E-26 1.62E-25 1.86E-25 1.66E-25 1.73E-25
1.53E-25 1.64E-25 1.53E-25 1.57E-25 1.68E-25 1.68E-25 1.70E-25 1.61E-25
5.78E-26 5.90E-26 5.96E-26 5.80E-26 7.86E-27 7.90E-27 7.84E-27 7.88E-27
1.47E-26 1.39E-26 1.49E-26 1.39E-26 1.13E-27 1.09E-27 1.06E-27 1.05E-27
6.25E-19 8.69E-20 6.18E-19 1.47E-19
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.500000000000 0.500000000000
0.250000000000 0.250000000000 0.250000000000
0.750000000000 0.750000000000 0.250000000000
0.750000000000 0.250000000000 0.750000000000
0.250000000000 0.750000000000 0.750000000000
rms dE/dt= 1.2832E-30; max dE/dt= 3.1554E-30; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 0.000000000000
6 0.000000000000 0.000000000000 0.000000000000
7 0.000000000000 0.000000000000 0.000000000000
8 0.000000000000 0.000000000000 0.000000000000

cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.80000000000000 2.80000000000000 0.00000000000000
3 2.80000000000000 0.00000000000000 2.80000000000000
4 0.00000000000000 2.80000000000000 2.80000000000000
5 1.40000000000000 1.40000000000000 1.40000000000000
6 4.20000000000000 4.20000000000000 1.40000000000000
7 4.20000000000000 1.40000000000000 4.20000000000000
8 1.40000000000000 4.20000000000000 4.20000000000000

cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 0.00000000000000
5 0.00000000000000 0.00000000000000 0.00000000000000
6 0.00000000000000 0.00000000000000 0.00000000000000
7 0.00000000000000 0.00000000000000 0.00000000000000
8 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 1.0670492E-31 2.4925699E-31 0.000E+00 0.000E+00 0.000E+00
h/b

cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 0.00000000000000
5 0.00000000000000 0.00000000000000 0.00000000000000
6 0.00000000000000 0.00000000000000 0.00000000000000
7 0.00000000000000 0.00000000000000 0.00000000000000
8 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 5.4869873E-30 1.2817309E-29 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 10.582466299964 10.582466299964 10.582466299964 bohr
= 5.600000000000 5.600000000000 5.600000000000 angstroms
prteigrs : about to open file Ge_paw_out_EIG
Fermi (or HOMO) energy (hartree) = 0.15347 Average Vxc (hartree)=
-0.31127
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 60, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced
coord)
-0.85397 -0.85397 -0.85397 -0.85364 -0.85364 -0.85364 -0.85288
-0.85288
-0.85236 -0.85118 -0.85118 -0.85118 -0.85094 -0.85094 -0.84912
-0.84912
-0.84912 -0.84894 -0.84894 -0.84894 -0.84753 -0.84753 -0.84753
-0.84717
-0.84717 -0.84717 -0.84551 -0.84551 -0.84551 -0.84533 -0.84533
-0.84452
-0.84375 -0.84375 -0.84283 -0.84283 -0.84283 -0.84253 -0.84253
-0.84253
-0.22774 -0.18044 -0.18044 -0.18044 -0.15765 -0.15765 -0.15765
-0.14504
-0.04872 -0.00214 -0.00214 -0.00214 0.05510 0.05510 0.05510
0.15347
0.15347 0.15347 0.18772 0.18777
kpt# 2, nband= 60, wtk= 0.44444, kpt= 0.5000 0.1667 0.1667 (reduced
coord)
-0.85415 -0.85415 -0.85383 -0.85383 -0.85349 -0.85349 -0.85321
-0.85321
-0.85215 -0.85215 -0.85048 -0.85048 -0.85040 -0.85040 -0.84951
-0.84951
-0.84914 -0.84914 -0.84844 -0.84844 -0.84801 -0.84801 -0.84720
-0.84720
-0.84705 -0.84705 -0.84619 -0.84619 -0.84576 -0.84576 -0.84458
-0.84458
-0.84343 -0.84343 -0.84312 -0.84312 -0.84269 -0.84269 -0.84239
-0.84239
-0.20911 -0.20911 -0.18029 -0.18029 -0.16158 -0.16158 -0.15143
-0.15143
-0.03675 -0.03675 0.00284 0.00284 0.04501 0.04501 0.11889
0.11889
0.14021 0.14021 0.18392 0.18392
kpt# 3, nband= 60, wtk= 0.22222, kpt= 0.5000 0.5000 0.1667 (reduced
coord)
-0.85376 -0.85376 -0.85376 -0.85376 -0.85355 -0.85355 -0.85355
-0.85355
-0.85119 -0.85119 -0.85119 -0.85119 -0.85012 -0.85012 -0.85012
-0.85012
-0.84957 -0.84957 -0.84957 -0.84957 -0.84673 -0.84673 -0.84673
-0.84673
-0.84613 -0.84613 -0.84613 -0.84613 -0.84568 -0.84568 -0.84568
-0.84568
-0.84299 -0.84299 -0.84299 -0.84299 -0.84280 -0.84280 -0.84280
-0.84280
-0.19528 -0.19528 -0.19528 -0.19528 -0.15181 -0.15181 -0.15181
-0.15181
-0.02054 -0.02054 -0.02054 -0.02054 0.07066 0.07066 0.07066
0.07066
0.17230 0.17230 0.17230 0.17230
kpt# 4, nband= 60, wtk= 0.03704, kpt= 0.5000 0.5000 0.5000 (reduced
coord)
-0.85337 -0.85337 -0.85337 -0.85337 -0.85337 -0.85337 -0.85337
-0.85337
-0.85188 -0.85188 -0.85188 -0.85188 -0.85017 -0.85017 -0.85017
-0.85017
-0.85017 -0.85017 -0.85017 -0.85017 -0.84613 -0.84613 -0.84613
-0.84613
-0.84613 -0.84613 -0.84613 -0.84613 -0.84504 -0.84504 -0.84504
-0.84504
-0.84320 -0.84320 -0.84320 -0.84320 -0.84320 -0.84320 -0.84320
-0.84320
-0.19692 -0.19692 -0.19692 -0.19692 -0.15337 -0.15337 -0.15337
-0.15337
-0.01923 -0.01923 -0.01923 -0.01923 0.04022 0.04022 0.04022
0.04022
0.23607 0.23607 0.23607 0.23607

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
, next min= 1.1744E-03 el/bohr^3 at reduced coord. 0.0000 0.5000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
, next max= 5.4745E+00 el/bohr^3 at reduced coord. 0.2500 0.7500 0.7500

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

Kinetic energy = 1.17119253646255E+02
Hartree energy = 3.17542543826129E+02
XC energy = -9.14634426091631E+01
Ewald energy = -3.99079906979861E+02
PspCore energy = 1.58059734484847E+01
Loc. psp. energy= -7.92382942621654E+02
Spherical terms = 9.18595464257940E+01
>>>>>>>>> Etotal= -7.40598974864015E+02

"Double-counting" decomposition of free energy:
Band energy = -7.01694111010951E+01
Ewald energy = -3.99079906979861E+02
PspCore energy = 1.58059734484847E+01
Dble-C XC-energy= -2.91772889010861E+02
Spherical terms = -1.72705233677555E+02
>>>> Etotal (DC)= -9.17921467320887E+02

>Total energy in eV = -2.01527234653306E+04
>Total DC energy in eV = -2.49779139880728E+04
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.95477922E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.95477922E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.95477922E-02 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= 5.7512E+02
GPa]
- sigma(1 1)= -5.75115827E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.75115827E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.75115827E+02 sigma(2 1)= 0.00000000E+00

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

-outvars: echo values of variables after computation --------
acell 1.0582466300E+01 1.0582466300E+01 1.0582466300E+01 Bohr
amu 7.26100000E+01
chkexit 2
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 1.50000000E+01 Hartree
etotal -9.1792146732E+02
fftalg 401
fft_opt_l 2
fcart 1.9800788588E-31 6.1343619548E-32 -6.1634807616E-32
4.8919595336E-32 6.1343619548E-32 -6.1634807616E-32
-6.9108634681E-32 -1.8092485259E-31 1.8917518117E-31
-2.4925698576E-31 -8.7744671000E-32 -6.1634807616E-32
4.8919595336E-32 -3.8048574150E-32 -6.1634807616E-32
4.8919595336E-32 6.1343619548E-32 -6.1634807616E-32
-7.5320646787E-32 6.1343619548E-32 -6.1634807616E-32
4.8919595336E-32 6.1343619548E-32 1.8063366452E-31
iprcch 0
istwfk 0 0 0 1
ixc 11
kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlen 3.17473989E+01
kptopt 1
kptrlatt 3 0 0 0 3 0 0 0 3
P mkmem 1
natom 8
npfft 1
npband 4
npkpt 4
nband 60
ngfft 40 40 40
ngfftdg 64 64 64
nkpt 4
nloalg 4
nstep 40
nsym 192
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 0.000000 0.000000 0.000000 0.000000
pawecutdg 4.50000000E+01 Hartree
pawovlp -1.0000000000E+00
pawsphmix 5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
strten -1.9547792190E-02 -1.9547792190E-02 -1.9547792190E-02
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
-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
-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
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 -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 -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 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
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
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
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
-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 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 -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 -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 -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 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
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 -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 -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
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
toldfe 1.00000000E-08 Hartree
typat 1 1 1 1 1 1 1 1
useylm 1
wfoptalg 4
wtk 0.29630 0.44444 0.22222 0.03704
xangst -1.5543122345E-16 -1.5543122345E-16 -1.5543122345E-16
2.8000000000E+00 2.8000000000E+00 -1.5543122345E-16
2.8000000000E+00 -1.5543122345E-16 2.8000000000E+00
-1.5543122345E-16 2.8000000000E+00 2.8000000000E+00
1.4000000000E+00 1.4000000000E+00 1.4000000000E+00
4.2000000000E+00 4.2000000000E+00 1.4000000000E+00
4.2000000000E+00 1.4000000000E+00 4.2000000000E+00
1.4000000000E+00 4.2000000000E+00 4.2000000000E+00
xcart -2.9372244359E-16 -2.9372244359E-16 -2.9372244359E-16
5.2912331500E+00 5.2912331500E+00 -2.9372244359E-16
5.2912331500E+00 -2.9372244359E-16 5.2912331500E+00
-2.9372244359E-16 5.2912331500E+00 5.2912331500E+00
2.6456165750E+00 2.6456165750E+00 2.6456165750E+00
7.9368497250E+00 7.9368497250E+00 2.6456165750E+00
7.9368497250E+00 2.6456165750E+00 7.9368497250E+00
2.6456165750E+00 7.9368497250E+00 7.9368497250E+00
xred -2.7755575616E-17 -2.7755575616E-17 -2.7755575616E-17
5.0000000000E-01 5.0000000000E-01 -2.7755575616E-17
5.0000000000E-01 -2.7755575616E-17 5.0000000000E-01
-2.7755575616E-17 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
7.5000000000E-01 7.5000000000E-01 2.5000000000E-01
7.5000000000E-01 2.5000000000E-01 7.5000000000E-01
2.5000000000E-01 7.5000000000E-01 7.5000000000E-01
znucl 32.00000

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

- Timing analysis has been suppressed with timopt=0

-
- Proc. 0 individual time (sec): cpu= 89.7 wall= 89.7

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

Calculation completed.
.Delivered 58 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1435.1 wall= 1435.1

iofn1 : COMMENT -
Because of cpp option READ_FROM_FILE,
read file "ab.files" instead of standard input

ABINIT

Give name for formatted input file:
Ge_paw.in
Give name for formatted output file:
Ge_paw.out
Give root name for generic input files:
Ge_paw_in
Give root name for generic output files:
Ge_paw_out
Give root name for generic temporary files:
tmp
-P-0000 leave_test : synchronization done...

.Version 5.5.x of ABINIT
.(MPI + MPI-FFT version, prepared for a x86_64_linux_pathscale computer)

.Copyright (C) 1998-2007 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

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

.Starting date : Mon 5 Nov 2007.

- input file -> Ge_paw.in
- output file -> Ge_paw.out
- root for input files -> Ge_paw_in
- root for output files -> Ge_paw_out

instrng : 132 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is 32ge.14.paw
read the values zionpsp= 14.0 , pspcod= 7 , lmax= 2
2 0. : shape_type,rshape

iofn2 : deduce mpsang = 3, n1xccc = 1.
-P-0000 leave_test : synchronization done...
npfft, npband and npkpt 1 4 4
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 4 4
mpi_enreg%sizecart(3),np_kpt 4 4
in initmpi_grid : me_fft, me_band, me_kpt are 0 0 0

invars1m : enter jdtset= 0
ingeo : takes atomic coordinates from input array xred

chkprimit : COMMENT -
According to the symmetry finder, the unit cell is
not primitive, with multiplicity= 4.
This is allowed, as the input variable chkprim is 0.
getkgrid : length of smallest supercell vector (bohr)= 3.174740E+01
Simple Lattice Grid
symkpt : found identity, with number 1
distrb2: enter
mpi_enreg%parareel= 0
mpi_enreg%paralbd= 0
mpi_enreg%paral_compil_respfn= 0
distrb2: exit
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 4, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 4, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 4, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.

Symmetries : the unit cell is not primitive
getkgrid : length of smallest supercell vector (bohr)= 3.174740E+01
Simple Lattice Grid
symkpt : found identity, with number 1

inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00
distrb2: enter
mpi_enreg%parareel= 0
mpi_enreg%paralbd= 0
mpi_enreg%paral_compil_respfn= 0
distrb2: exit
npfft, npband and npkpt 1 4 4
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 4 4
mpi_enreg%sizecart(3),np_kpt 4 4
in initmpi_grid : me_fft, me_band, me_kpt are 0 0 0
in initmpi:me_fft, me_band, me_kpt are 0 0 0

getng is called for the coarse grid:

getng : WARNING -
The second and third dimension of the FFT grid, 0 0 were imposed to
be multiple of the number of processors for the FFT, 1
For input ecut= 1.500000E+01 best grid ngfft= 40 40 40
max ecut= 1.762609E+01
getng: value of mgfft= 40 and nfft= 64000
getng: values of ngfft(4),ngfft(5),ngfft(6) 41 41 40
getmpw: optimal value of mpw= 832

getng is called for the fine grid:
For input ecut= 4.500000E+01 best grid ngfft= 64 64 64
max ecut= 4.512279E+01
getng: value of mgfft= 64 and nfft= 262144
getng: values of ngfft(4),ngfft(5),ngfft(6) 65 65 64

getdim_nloc : deduce lmnmax = 14, lnmax = 4,
lmnmaxso= 14, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 xclevel =
2
lmnmax = 14 lnmax = 4 mband = 60 mffmem =
1
P mgfft = 40 mkmem = 1 mpssoang= 3 mpw =
832
mqgrid = 3001 natom = 8 nfft = 64000 nkpt =
4
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 192 n1xccc = 1 ntypat = 1 occopt =
1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 64 nfftf = 262144
================================================================================
P This job should need less than 129.700 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 3.049 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
================================================================================

Biggest array : pawfgrtab%gylm(gr), with 34.3710 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 34.371 Mbytes, for testing purposes.
memana : allocated 129.700 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 1.0582466300E+01 1.0582466300E+01 1.0582466300E+01 Bohr
amu 7.26100000E+01
chkexit 2
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 1.50000000E+01 Hartree
fftalg 401
fft_opt_l 2
iprcch 0
istwfk 0 0 0 1
ixc 11
kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlen 3.17473989E+01
kptopt 1
kptrlatt 3 0 0 0 3 0 0 0 3
P mkmem 1
natom 8
npfft 1
npband 4
npkpt 4
nband 60
ngfft 40 40 40
ngfftdg 64 64 64
nkpt 4
nloalg 4
nstep 40
nsym 192
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 0.000000 0.000000 0.000000 0.000000
pawecutdg 4.50000000E+01 Hartree
pawovlp -1.0000000000E+00
pawsphmix 5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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
-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
-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
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 -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 -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 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
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
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
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
-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 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 -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 -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 -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 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
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 -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 -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
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
toldfe 1.00000000E-08 Hartree
typat 1 1 1 1 1 1 1 1
useylm 1
wfoptalg 4
wtk 0.29630 0.44444 0.22222 0.03704
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.8000000000E+00 2.8000000000E+00 0.0000000000E+00
2.8000000000E+00 0.0000000000E+00 2.8000000000E+00
0.0000000000E+00 2.8000000000E+00 2.8000000000E+00
1.4000000000E+00 1.4000000000E+00 1.4000000000E+00
4.2000000000E+00 4.2000000000E+00 1.4000000000E+00
4.2000000000E+00 1.4000000000E+00 4.2000000000E+00
1.4000000000E+00 4.2000000000E+00 4.2000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.2912331500E+00 5.2912331500E+00 0.0000000000E+00
5.2912331500E+00 0.0000000000E+00 5.2912331500E+00
0.0000000000E+00 5.2912331500E+00 5.2912331500E+00
2.6456165750E+00 2.6456165750E+00 2.6456165750E+00
7.9368497250E+00 7.9368497250E+00 2.6456165750E+00
7.9368497250E+00 2.6456165750E+00 7.9368497250E+00
2.6456165750E+00 7.9368497250E+00 7.9368497250E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
7.5000000000E-01 7.5000000000E-01 2.5000000000E-01
7.5000000000E-01 2.5000000000E-01 7.5000000000E-01
2.5000000000E-01 7.5000000000E-01 7.5000000000E-01
znucl 32.00000

================================================================================
-P-0000 leave_test : synchronization done...

chkinp: machine precision is 2.2204460492503131E-16

chkinp: Checking input parameters for consistency.

chkinp: WARNING -
The output files provided (_WFK, _DEN, _POT ...) are not given
for the whole real or reciprocical grid, but for a slide.
Consequence : the restart and various utilities (aim ...) do not work.
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 1
==================================================================
-P-0000
dtsetcopy : copying area algalch the actual size ( 1) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area kberry the actual size ( 20) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 4) of the index (
1) differs from its standard size ( 1)
dtsetcopy : allocated densty= T
dtsetcopy : copying area mixalch the actual size ( 1) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 1) of the index (
2) differs from its standard size ( 0)
dtsetcopy : copying area shiftk the actual size ( 8) of the index (
2) differs from its standard size ( 1)

getdim_nloc : deduce lmnmax = 14, lnmax = 4,
lmnmaxso= 14, lnmaxso= 4.
distrb2: enter
mpi_enreg%parareel= 0
mpi_enreg%paralbd= 0
mpi_enreg%paral_compil_respfn= 0
distrb2: exit
npfft, npband and npkpt 1 4 4
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 4 4
mpi_enreg%sizecart(3),np_kpt 4 4
in initmpi_grid : me_fft, me_band, me_kpt are 0 0 0
in initmpi:me_fft, me_band, me_kpt are 0 0 0
Unit cell volume ucvol= 1.1851155E+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)= 15.000 => boxcut(ratio)= 2.16802

Fine grid specifications (used for densities):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
ecut(hartree)= 45.000 => boxcut(ratio)= 2.00273
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
-P-0000 leave_test : synchronization done...
- pspatm: opening atomic psp file 32ge.14.paw
Paw atomic data for element Ge - Generated by AtomPAW (N. Holzwarth) +
AtomPAW2Abinit v3.1.1
32.00000 14.00000 20070628 znucl, zion, pspdat
7 11 2 0 1418 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 14), orbitals= 0 1 2 2
Spheres core radius: rc_sph= 1.80697316
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1418 , AA= 0.20144E-03 BB=
0.64460E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1413 , AA= 0.20144E-03 BB=
0.64460E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1530 , AA= 0.20144E-03 BB=
0.64460E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1678 , AA= 0.20144E-03 BB=
0.64460E-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

1.87319043E+04 ecore*ucvol(ha*bohr**3)
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 1
before sum, npwtot 819
after sum, npwtot 3278
-P-0000 wfconv: 60 bands initialized randomly with npw= 819, for ikpt=
1
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE

setup2: Arith. and geom. avg. npw (full set) are 823.926 823.910
symatm: atom number 1 is reached starting at atom
1 2 3 4 5 6 7 8 1 2 3 4 7 8 5 6 1 2 3 4 6 5 8 7
1 2 3 4 8 7 6 5 1 2 4 3 5 6 8 7 1 2 4 3 7 8 6 5
1 2 4 3 6 5 7 8 1 2 4 3 8 7 5 6 1 4 2 3 5 8 6 7
1 4 2 3 7 6 8 5 1 4 2 3 6 7 5 8 1 4 2 3 8 5 7 6
1 3 2 4 5 7 6 8 1 3 2 4 7 5 8 6 1 3 2 4 6 8 5 7
1 3 2 4 8 6 7 5 1 3 4 2 5 7 8 6 1 3 4 2 7 5 6 8
1 3 4 2 6 8 7 5 1 3 4 2 8 6 5 7 1 4 3 2 5 8 7 6
1 4 3 2 7 6 5 8 1 4 3 2 6 7 8 5 1 4 3 2 8 5 6 7
symatm: atom number 2 is reached starting at atom
2 1 4 3 6 5 8 7 2 1 4 3 8 7 6 5 2 1 4 3 5 6 7 8
2 1 4 3 7 8 5 6 2 1 3 4 6 5 7 8 2 1 3 4 8 7 5 6
2 1 3 4 5 6 8 7 2 1 3 4 7 8 6 5 4 1 3 2 8 5 7 6
4 1 3 2 6 7 5 8 4 1 3 2 7 6 8 5 4 1 3 2 5 8 6 7
3 1 4 2 7 5 8 6 3 1 4 2 5 7 6 8 3 1 4 2 8 6 7 5
3 1 4 2 6 8 5 7 3 1 2 4 7 5 6 8 3 1 2 4 5 7 8 6
3 1 2 4 8 6 5 7 3 1 2 4 6 8 7 5 4 1 2 3 8 5 6 7
4 1 2 3 6 7 8 5 4 1 2 3 7 6 5 8 4 1 2 3 5 8 7 6
symatm: atom number 3 is reached starting at atom
3 4 1 2 7 8 5 6 3 4 1 2 5 6 7 8 3 4 1 2 8 7 6 5
3 4 1 2 6 5 8 7 4 3 1 2 8 7 5 6 4 3 1 2 6 5 7 8
4 3 1 2 7 8 6 5 4 3 1 2 5 6 8 7 2 3 1 4 6 7 5 8
2 3 1 4 8 5 7 6 2 3 1 4 5 8 6 7 2 3 1 4 7 6 8 5
2 4 1 3 6 8 5 7 2 4 1 3 8 6 7 5 2 4 1 3 5 7 6 8
2 4 1 3 7 5 8 6 4 2 1 3 8 6 5 7 4 2 1 3 6 8 7 5
4 2 1 3 7 5 6 8 4 2 1 3 5 7 8 6 3 2 1 4 7 6 5 8
3 2 1 4 5 8 7 6 3 2 1 4 8 5 6 7 3 2 1 4 6 7 8 5
symatm: atom number 4 is reached starting at atom
4 3 2 1 8 7 6 5 4 3 2 1 6 5 8 7 4 3 2 1 7 8 5 6
4 3 2 1 5 6 7 8 3 4 2 1 7 8 6 5 3 4 2 1 5 6 8 7
3 4 2 1 8 7 5 6 3 4 2 1 6 5 7 8 3 2 4 1 7 6 8 5
3 2 4 1 5 8 6 7 3 2 4 1 8 5 7 6 3 2 4 1 6 7 5 8
4 2 3 1 8 6 7 5 4 2 3 1 6 8 5 7 4 2 3 1 7 5 8 6
4 2 3 1 5 7 6 8 2 4 3 1 6 8 7 5 2 4 3 1 8 6 5 7
2 4 3 1 5 7 8 6 2 4 3 1 7 5 6 8 2 3 4 1 6 7 8 5
2 3 4 1 8 5 6 7 2 3 4 1 5 8 7 6 2 3 4 1 7 6 5 8
symatm: atom number 5 is reached starting at atom
5 6 7 8 1 2 3 4 7 8 5 6 1 2 3 4 6 5 8 7 1 2 3 4
8 7 6 5 1 2 3 4 5 6 8 7 1 2 4 3 7 8 6 5 1 2 4 3
6 5 7 8 1 2 4 3 8 7 5 6 1 2 4 3 5 8 6 7 1 4 2 3
7 6 8 5 1 4 2 3 6 7 5 8 1 4 2 3 8 5 7 6 1 4 2 3
5 7 6 8 1 3 2 4 7 5 8 6 1 3 2 4 6 8 5 7 1 3 2 4
8 6 7 5 1 3 2 4 5 7 8 6 1 3 4 2 7 5 6 8 1 3 4 2
6 8 7 5 1 3 4 2 8 6 5 7 1 3 4 2 5 8 7 6 1 4 3 2
7 6 5 8 1 4 3 2 6 7 8 5 1 4 3 2 8 5 6 7 1 4 3 2
symatm: atom number 6 is reached starting at atom
6 5 8 7 2 1 4 3 8 7 6 5 2 1 4 3 5 6 7 8 2 1 4 3
7 8 5 6 2 1 4 3 6 5 7 8 2 1 3 4 8 7 5 6 2 1 3 4
5 6 8 7 2 1 3 4 7 8 6 5 2 1 3 4 8 5 7 6 4 1 3 2
6 7 5 8 4 1 3 2 7 6 8 5 4 1 3 2 5 8 6 7 4 1 3 2
7 5 8 6 3 1 4 2 5 7 6 8 3 1 4 2 8 6 7 5 3 1 4 2
6 8 5 7 3 1 4 2 7 5 6 8 3 1 2 4 5 7 8 6 3 1 2 4
8 6 5 7 3 1 2 4 6 8 7 5 3 1 2 4 8 5 6 7 4 1 2 3
6 7 8 5 4 1 2 3 7 6 5 8 4 1 2 3 5 8 7 6 4 1 2 3
symatm: atom number 7 is reached starting at atom
7 8 5 6 3 4 1 2 5 6 7 8 3 4 1 2 8 7 6 5 3 4 1 2
6 5 8 7 3 4 1 2 8 7 5 6 4 3 1 2 6 5 7 8 4 3 1 2
7 8 6 5 4 3 1 2 5 6 8 7 4 3 1 2 6 7 5 8 2 3 1 4
8 5 7 6 2 3 1 4 5 8 6 7 2 3 1 4 7 6 8 5 2 3 1 4
6 8 5 7 2 4 1 3 8 6 7 5 2 4 1 3 5 7 6 8 2 4 1 3
7 5 8 6 2 4 1 3 8 6 5 7 4 2 1 3 6 8 7 5 4 2 1 3
7 5 6 8 4 2 1 3 5 7 8 6 4 2 1 3 7 6 5 8 3 2 1 4
5 8 7 6 3 2 1 4 8 5 6 7 3 2 1 4 6 7 8 5 3 2 1 4
symatm: atom number 8 is reached starting at atom
8 7 6 5 4 3 2 1 6 5 8 7 4 3 2 1 7 8 5 6 4 3 2 1
5 6 7 8 4 3 2 1 7 8 6 5 3 4 2 1 5 6 8 7 3 4 2 1
8 7 5 6 3 4 2 1 6 5 7 8 3 4 2 1 7 6 8 5 3 2 4 1
5 8 6 7 3 2 4 1 8 5 7 6 3 2 4 1 6 7 5 8 3 2 4 1
8 6 7 5 4 2 3 1 6 8 5 7 4 2 3 1 7 5 8 6 4 2 3 1
5 7 6 8 4 2 3 1 6 8 7 5 2 4 3 1 8 6 5 7 2 4 3 1
5 7 8 6 2 4 3 1 7 5 6 8 2 4 3 1 6 7 8 5 2 3 4 1
8 5 6 7 2 3 4 1 5 8 7 6 2 3 4 1 7 6 5 8 2 3 4 1
initro : for itypat= 1, take decay length= 0.6000,
initro : indeed, coreel= 18.0000, nval= 14 and densty= 0.0000E+00.

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

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor

FFT (fine) grid used in SCF cycle:

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
ecut(hartree)= 45.000 => boxcut(ratio)= 2.00273

ewald : nr and ng are 3 and 15

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50483 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14121 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14121 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14121 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.29598 0.00000 0.00000
0.00000 0.00000 0.01055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -1.29598 0.00000
0.00000 0.00000 0.00000 0.01055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.29599
0.00000 0.00000 0.00000 0.00000 0.01055 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.29598 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.29599 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01055 0.00000 0.00000
0.00000 0.00000 0.37816 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.01055 0.00000
0.00000 0.00000 0.00000 0.37816 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01055
0.00000 0.00000 0.00000 0.00000 0.37816 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50483 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14121 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14121 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14121 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.29598 0.00000 0.00000
0.00000 0.00000 0.01055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -1.29598 0.00000
0.00000 0.00000 0.00000 0.01055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.29599
0.00000 0.00000 0.00000 0.00000 0.01055 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.29598 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.29599 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01055 0.00000 0.00000
0.00000 0.00000 0.37816 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.01055 0.00000
0.00000 0.00000 0.00000 0.37816 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01055
0.00000 0.00000 0.00000 0.00000 0.37816 ...
... only 12 components have been written...

ITE STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
12.46456 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.84715 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00114 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.84715 0.00000 -0.00114 0.00000 0.00000
0.00000 0.00000 0.03407 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.84715 0.00000 -0.00114 0.00000
0.00000 0.00000 0.00000 0.03407 0.00000 ...
0.00000 0.00000 -0.00114 0.00000 1.98168 0.00000 0.00000
0.00000 0.00000 -0.13300 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00114 0.00000 1.98168 0.00000
0.00000 0.00000 0.00000 -0.13300 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.98195
0.00000 0.00000 0.00000 0.00000 -0.13230 ...
0.00000 -0.00114 0.00000 0.00000 0.00000 0.00000 0.00000
1.98168 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.98195 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.03407 0.00000 -0.13300 0.00000 0.00000
0.00000 0.00000 0.01475 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.03407 0.00000 -0.13300 0.00000
0.00000 0.00000 0.00000 0.01475 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13230
0.00000 0.00000 0.00000 0.00000 0.01192 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
12.46456 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.84715 0.00000 0.00000 0.00000 0.00000 0.00000
0.00114 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.84715 0.00000 0.00114 0.00000 0.00000
0.00000 0.00000 -0.03407 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.84715 0.00000 0.00114 0.00000
0.00000 0.00000 0.00000 -0.03407 0.00000 ...
0.00000 0.00000 0.00114 0.00000 1.98168 0.00000 0.00000
0.00000 0.00000 -0.13300 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00114 0.00000 1.98168 0.00000
0.00000 0.00000 0.00000 -0.13300 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.98195
0.00000 0.00000 0.00000 0.00000 -0.13230 ...
0.00000 0.00114 0.00000 0.00000 0.00000 0.00000 0.00000
1.98168 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.98195 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.03407 0.00000 -0.13300 0.00000 0.00000
0.00000 0.00000 0.01475 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.03407 0.00000 -0.13300 0.00000
0.00000 0.00000 0.00000 0.01475 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13230
0.00000 0.00000 0.00000 0.00000 0.01192 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 2.4110E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 4.1728E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 1 -774.98523818219 -7.750E+02 1.011E-01 6.062E+03 2.865E-31
2.865E-31
scprqt: <Vxc>= -3.3493138E-01 hartree

Simple mixing update:
residual square of the potential : 1203.0263402826918

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.51141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14604 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14604 0.00000 -0.00003 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14604 0.00000 -0.00003 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 -0.00003 0.00000 -1.06988 0.00000 0.00000
0.00000 0.00000 -0.10092 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00003 0.00000 -1.06988 0.00000
0.00000 0.00000 0.00000 -0.10092 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06990
0.00000 0.00000 0.00000 0.00000 -0.10091 ...
0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
-1.06988 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.06990 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.10092 0.00000 0.00000
0.00000 0.00000 0.42432 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.10092 0.00000
0.00000 0.00000 0.00000 0.42432 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10091
0.00000 0.00000 0.00000 0.00000 0.42432 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.51141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14604 0.00000 0.00000 0.00000 0.00000 0.00000
0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14604 0.00000 0.00003 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14604 0.00000 0.00003 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 0.00003 0.00000 -1.06988 0.00000 0.00000
0.00000 0.00000 -0.10092 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00003 0.00000 -1.06988 0.00000
0.00000 0.00000 0.00000 -0.10092 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06990
0.00000 0.00000 0.00000 0.00000 -0.10091 ...
0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
-1.06988 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.06990 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.10092 0.00000 0.00000
0.00000 0.00000 0.42432 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.10092 0.00000
0.00000 0.00000 0.00000 0.42432 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10091
0.00000 0.00000 0.00000 0.00000 0.42432 ...
... only 12 components have been written...

ITE STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.74785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.30501 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00460 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.30501 0.00000 -0.00460 0.00000 0.00000
0.00000 0.00000 0.01974 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.30501 0.00000 -0.00460 0.00000
0.00000 0.00000 0.00000 0.01974 0.00000 ...
0.00000 0.00000 -0.00460 0.00000 2.00261 0.00000 0.00000
0.00000 0.00000 -0.01000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00460 0.00000 2.00261 0.00000
0.00000 0.00000 0.00000 -0.01000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00270
0.00000 0.00000 0.00000 0.00000 -0.01011 ...
0.00000 -0.00460 0.00000 0.00000 0.00000 0.00000 0.00000
2.00261 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00270 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01974 0.00000 -0.01000 0.00000 0.00000
0.00000 0.00000 0.00286 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01974 0.00000 -0.01000 0.00000
0.00000 0.00000 0.00000 0.00286 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01011
0.00000 0.00000 0.00000 0.00000 0.00055 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.74785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.30501 0.00000 0.00000 0.00000 0.00000 0.00000
0.00460 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.30501 0.00000 0.00460 0.00000 0.00000
0.00000 0.00000 -0.01974 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.30501 0.00000 0.00460 0.00000
0.00000 0.00000 0.00000 -0.01974 0.00000 ...
0.00000 0.00000 0.00460 0.00000 2.00261 0.00000 0.00000
0.00000 0.00000 -0.01000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00460 0.00000 2.00261 0.00000
0.00000 0.00000 0.00000 -0.01000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00270
0.00000 0.00000 0.00000 0.00000 -0.01011 ...
0.00000 0.00460 0.00000 0.00000 0.00000 0.00000 0.00000
2.00261 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00270 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01974 0.00000 -0.01000 0.00000 0.00000
0.00000 0.00000 0.00286 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01974 0.00000 -0.01000 0.00000
0.00000 0.00000 0.00000 0.00286 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01011
0.00000 0.00000 0.00000 0.00000 0.00055 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.4043E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4548E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 2 -811.74819607572 -3.676E+01 2.351E-02 4.132E+03 3.294E-31
2.003E-31
scprqt: <Vxc>= -3.4141961E-01 hartree

Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 3.00 -2.00

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.51237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14945 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14945 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14945 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -0.90143 0.00000 0.00000
0.00000 0.00000 -0.19001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -0.90143 0.00000
0.00000 0.00000 0.00000 -0.19001 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.90145
0.00000 0.00000 0.00000 0.00000 -0.19000 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-0.90143 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.90145 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.19001 0.00000 0.00000
0.00000 0.00000 0.46200 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.19001 0.00000
0.00000 0.00000 0.00000 0.46200 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19000
0.00000 0.00000 0.00000 0.00000 0.46200 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.51237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14945 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14945 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14945 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -0.90143 0.00000 0.00000
0.00000 0.00000 -0.19001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -0.90143 0.00000
0.00000 0.00000 0.00000 -0.19001 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.90145
0.00000 0.00000 0.00000 0.00000 -0.19000 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-0.90143 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.90145 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.19001 0.00000 0.00000
0.00000 0.00000 0.46200 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.19001 0.00000
0.00000 0.00000 0.00000 0.46200 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19000
0.00000 0.00000 0.00000 0.00000 0.46200 ...
... only 12 components have been written...

ITE STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.74533 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.24961 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00611 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.24961 0.00000 -0.00611 0.00000 0.00000
0.00000 0.00000 0.01736 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.24961 0.00000 -0.00611 0.00000
0.00000 0.00000 0.00000 0.01736 0.00000 ...
0.00000 0.00000 -0.00611 0.00000 2.01384 0.00000 0.00000
0.00000 0.00000 0.09608 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00611 0.00000 2.01384 0.00000
0.00000 0.00000 0.00000 0.09608 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.01420
0.00000 0.00000 0.00000 0.00000 0.09648 ...
0.00000 -0.00611 0.00000 0.00000 0.00000 0.00000 0.00000
2.01384 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.01420 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01736 0.00000 0.09608 0.00000 0.00000
0.00000 0.00000 0.00664 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01736 0.00000 0.09608 0.00000
0.00000 0.00000 0.00000 0.00664 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09648
0.00000 0.00000 0.00000 0.00000 0.00487 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.74533 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.24961 0.00000 0.00000 0.00000 0.00000 0.00000
0.00611 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.24961 0.00000 0.00611 0.00000 0.00000
0.00000 0.00000 -0.01736 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.24961 0.00000 0.00611 0.00000
0.00000 0.00000 0.00000 -0.01736 0.00000 ...
0.00000 0.00000 0.00611 0.00000 2.01384 0.00000 0.00000
0.00000 0.00000 0.09608 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00611 0.00000 2.01384 0.00000
0.00000 0.00000 0.00000 0.09608 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.01420
0.00000 0.00000 0.00000 0.00000 0.09648 ...
0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 0.00000
2.01384 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.01420 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01736 0.00000 0.09608 0.00000 0.00000
0.00000 0.00000 0.00664 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01736 0.00000 0.09608 0.00000
0.00000 0.00000 0.00000 0.00664 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09648
0.00000 0.00000 0.00000 0.00000 0.00487 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.2540E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4447E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 3 -943.11324818056 -1.314E+02 9.609E-03 6.324E+02 2.112E-31
1.906E-31
scprqt: <Vxc>= -3.3928782E-01 hartree

Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.712 0.320
-0.321E-01

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14618 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14618 0.00000 -0.00003 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14618 0.00000 -0.00003 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00003 0.00000 -1.00692 0.00000 0.00000
0.00000 0.00000 -0.13840 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00003 0.00000 -1.00692 0.00000
0.00000 0.00000 0.00000 -0.13840 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.00694
0.00000 0.00000 0.00000 0.00000 -0.13839 ...
0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
-1.00692 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.00694 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13840 0.00000 0.00000
0.00000 0.00000 0.43733 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13840 0.00000
0.00000 0.00000 0.00000 0.43733 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13839
0.00000 0.00000 0.00000 0.00000 0.43733 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14618 0.00000 0.00000 0.00000 0.00000 0.00000
0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14618 0.00000 0.00003 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14618 0.00000 0.00003 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00003 0.00000 -1.00692 0.00000 0.00000
0.00000 0.00000 -0.13840 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00003 0.00000 -1.00692 0.00000
0.00000 0.00000 0.00000 -0.13840 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.00694
0.00000 0.00000 0.00000 0.00000 -0.13839 ...
0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
-1.00692 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.00694 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13840 0.00000 0.00000
0.00000 0.00000 0.43733 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13840 0.00000
0.00000 0.00000 0.00000 0.43733 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13839
0.00000 0.00000 0.00000 0.00000 0.43733 ...
... only 12 components have been written...

ITE STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85581 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26487 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00699 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26487 0.00000 -0.00699 0.00000 0.00000
0.00000 0.00000 0.02123 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26487 0.00000 -0.00699 0.00000
0.00000 0.00000 0.00000 0.02123 0.00000 ...
0.00000 0.00000 -0.00699 0.00000 2.00774 0.00000 0.00000
0.00000 0.00000 0.03480 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00699 0.00000 2.00774 0.00000
0.00000 0.00000 0.00000 0.03480 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00790
0.00000 0.00000 0.00000 0.00000 0.03524 ...
0.00000 -0.00699 0.00000 0.00000 0.00000 0.00000 0.00000
2.00774 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00790 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02123 0.00000 0.03480 0.00000 0.00000
0.00000 0.00000 0.00321 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02123 0.00000 0.03480 0.00000
0.00000 0.00000 0.00000 0.00321 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03524
0.00000 0.00000 0.00000 0.00000 0.00088 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85581 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26487 0.00000 0.00000 0.00000 0.00000 0.00000
0.00699 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26487 0.00000 0.00699 0.00000 0.00000
0.00000 0.00000 -0.02123 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26487 0.00000 0.00699 0.00000
0.00000 0.00000 0.00000 -0.02123 0.00000 ...
0.00000 0.00000 0.00699 0.00000 2.00774 0.00000 0.00000
0.00000 0.00000 0.03480 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00699 0.00000 2.00774 0.00000
0.00000 0.00000 0.00000 0.03480 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00790
0.00000 0.00000 0.00000 0.00000 0.03524 ...
0.00000 0.00699 0.00000 0.00000 0.00000 0.00000 0.00000
2.00774 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00790 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02123 0.00000 0.03480 0.00000 0.00000
0.00000 0.00000 0.00321 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02123 0.00000 0.03480 0.00000
0.00000 0.00000 0.00000 0.00321 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03524
0.00000 0.00000 0.00000 0.00000 0.00088 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1736E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4664E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 4 -905.92594828646 3.719E+01 8.992E-03 8.684E+00 4.112E-31
2.859E-31
scprqt: <Vxc>= -3.3548402E-01 hartree

Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 2.79 -1.29 -0.407
-0.988E-01

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50675 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14572 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14572 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14572 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01796 0.00000 0.00000
0.00000 0.00000 -0.13342 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01796 0.00000
0.00000 0.00000 0.00000 -0.13342 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01799
0.00000 0.00000 0.00000 0.00000 -0.13342 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01796 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01799 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13342 0.00000 0.00000
0.00000 0.00000 0.43462 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13342 0.00000
0.00000 0.00000 0.00000 0.43462 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13342
0.00000 0.00000 0.00000 0.00000 0.43462 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50675 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14572 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14572 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14572 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01796 0.00000 0.00000
0.00000 0.00000 -0.13342 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01796 0.00000
0.00000 0.00000 0.00000 -0.13342 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01799
0.00000 0.00000 0.00000 0.00000 -0.13342 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01796 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01799 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13342 0.00000 0.00000
0.00000 0.00000 0.43462 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13342 0.00000
0.00000 0.00000 0.00000 0.43462 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13342
0.00000 0.00000 0.00000 0.00000 0.43462 ...
... only 12 components have been written...

ITE STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.86823 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26659 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00708 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26659 0.00000 -0.00708 0.00000 0.00000
0.00000 0.00000 0.02049 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26659 0.00000 -0.00708 0.00000
0.00000 0.00000 0.00000 0.02049 0.00000 ...
0.00000 0.00000 -0.00708 0.00000 2.00746 0.00000 0.00000
0.00000 0.00000 0.02912 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00708 0.00000 2.00746 0.00000
0.00000 0.00000 0.00000 0.02912 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00770
0.00000 0.00000 0.00000 0.00000 0.02941 ...
0.00000 -0.00708 0.00000 0.00000 0.00000 0.00000 0.00000
2.00746 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00770 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02049 0.00000 0.02912 0.00000 0.00000
0.00000 0.00000 0.00283 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02049 0.00000 0.02912 0.00000
0.00000 0.00000 0.00000 0.00283 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02941
0.00000 0.00000 0.00000 0.00000 0.00068 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.86823 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26659 0.00000 0.00000 0.00000 0.00000 0.00000
0.00708 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26659 0.00000 0.00708 0.00000 0.00000
0.00000 0.00000 -0.02049 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26659 0.00000 0.00708 0.00000
0.00000 0.00000 0.00000 -0.02049 0.00000 ...
0.00000 0.00000 0.00708 0.00000 2.00746 0.00000 0.00000
0.00000 0.00000 0.02912 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00708 0.00000 2.00746 0.00000
0.00000 0.00000 0.00000 0.02912 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00770
0.00000 0.00000 0.00000 0.00000 0.02941 ...
0.00000 0.00708 0.00000 0.00000 0.00000 0.00000 0.00000
2.00746 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00770 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02049 0.00000 0.02912 0.00000 0.00000
0.00000 0.00000 0.00283 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02049 0.00000 0.02912 0.00000
0.00000 0.00000 0.00000 0.00283 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02941
0.00000 0.00000 0.00000 0.00000 0.00068 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1779E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4727E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 5 -923.41820664349 -1.749E+01 9.526E-03 1.410E+01 4.848E-31
3.145E-31
scprqt: <Vxc>= -3.1948222E-01 hartree

Pulay update with 4 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.27 -0.899 0.399
0.195 0.353E-01

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14602 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14602 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14602 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01417 0.00000 0.00000
0.00000 0.00000 -0.13464 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01417 0.00000
0.00000 0.00000 0.00000 -0.13464 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01419
0.00000 0.00000 0.00000 0.00000 -0.13464 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01417 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01419 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13464 0.00000 0.00000
0.00000 0.00000 0.43570 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13464 0.00000
0.00000 0.00000 0.00000 0.43570 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13464
0.00000 0.00000 0.00000 0.00000 0.43570 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14602 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14602 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14602 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01417 0.00000 0.00000
0.00000 0.00000 -0.13464 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01417 0.00000
0.00000 0.00000 0.00000 -0.13464 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01419
0.00000 0.00000 0.00000 0.00000 -0.13464 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01417 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01419 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13464 0.00000 0.00000
0.00000 0.00000 0.43570 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13464 0.00000
0.00000 0.00000 0.00000 0.43570 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13464
0.00000 0.00000 0.00000 0.00000 0.43570 ...
... only 12 components have been written...

ITE STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85651 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26468 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00731 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26468 0.00000 -0.00731 0.00000 0.00000
0.00000 0.00000 0.02066 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26468 0.00000 -0.00731 0.00000
0.00000 0.00000 0.00000 0.02066 0.00000 ...
0.00000 0.00000 -0.00731 0.00000 2.00757 0.00000 0.00000
0.00000 0.00000 0.03038 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00731 0.00000 2.00757 0.00000
0.00000 0.00000 0.00000 0.03038 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00781
0.00000 0.00000 0.00000 0.00000 0.03073 ...
0.00000 -0.00731 0.00000 0.00000 0.00000 0.00000 0.00000
2.00757 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00781 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02066 0.00000 0.03038 0.00000 0.00000
0.00000 0.00000 0.00290 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02066 0.00000 0.03038 0.00000
0.00000 0.00000 0.00000 0.00290 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03073
0.00000 0.00000 0.00000 0.00000 0.00071 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85651 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26468 0.00000 0.00000 0.00000 0.00000 0.00000
0.00731 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26468 0.00000 0.00731 0.00000 0.00000
0.00000 0.00000 -0.02066 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26468 0.00000 0.00731 0.00000
0.00000 0.00000 0.00000 -0.02066 0.00000 ...
0.00000 0.00000 0.00731 0.00000 2.00757 0.00000 0.00000
0.00000 0.00000 0.03038 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00731 0.00000 2.00757 0.00000
0.00000 0.00000 0.00000 0.03038 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00781
0.00000 0.00000 0.00000 0.00000 0.03073 ...
0.00000 0.00731 0.00000 0.00000 0.00000 0.00000 0.00000
2.00757 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00781 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02066 0.00000 0.03038 0.00000 0.00000
0.00000 0.00000 0.00290 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02066 0.00000 0.03038 0.00000
0.00000 0.00000 0.00000 0.00290 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03073
0.00000 0.00000 0.00000 0.00000 0.00071 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1758E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4752E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 6 -914.78917107045 8.629E+00 2.581E-03 1.629E+00 5.265E-31
4.356E-31
scprqt: <Vxc>= -3.1759428E-01 hartree

Pulay update with 5 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 2.84 -1.90 0.528
-0.209 -0.258

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50736 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14596 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14596 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14596 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01454 0.00000 0.00000
0.00000 0.00000 -0.13464 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01454 0.00000
0.00000 0.00000 0.00000 -0.13464 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01456
0.00000 0.00000 0.00000 0.00000 -0.13463 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01454 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01456 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13464 0.00000 0.00000
0.00000 0.00000 0.43556 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13464 0.00000
0.00000 0.00000 0.00000 0.43556 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13463
0.00000 0.00000 0.00000 0.00000 0.43556 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50736 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14596 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14596 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14596 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01454 0.00000 0.00000
0.00000 0.00000 -0.13464 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01454 0.00000
0.00000 0.00000 0.00000 -0.13464 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01456
0.00000 0.00000 0.00000 0.00000 -0.13463 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01454 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01456 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13464 0.00000 0.00000
0.00000 0.00000 0.43556 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13464 0.00000
0.00000 0.00000 0.00000 0.43556 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13463
0.00000 0.00000 0.00000 0.00000 0.43556 ...
... only 12 components have been written...

ITE STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85960 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26492 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26492 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02064 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26492 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02064 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00760 0.00000 0.00000
0.00000 0.00000 0.03041 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00760 0.00000
0.00000 0.00000 0.00000 0.03041 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00785
0.00000 0.00000 0.00000 0.00000 0.03076 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00760 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00785 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02064 0.00000 0.03041 0.00000 0.00000
0.00000 0.00000 0.00290 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02064 0.00000 0.03041 0.00000
0.00000 0.00000 0.00000 0.00290 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03076
0.00000 0.00000 0.00000 0.00000 0.00071 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85960 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26492 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26492 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02064 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26492 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02064 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00760 0.00000 0.00000
0.00000 0.00000 0.03041 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00760 0.00000
0.00000 0.00000 0.00000 0.03041 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00785
0.00000 0.00000 0.00000 0.00000 0.03076 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00760 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00785 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02064 0.00000 0.03041 0.00000 0.00000
0.00000 0.00000 0.00290 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02064 0.00000 0.03041 0.00000
0.00000 0.00000 0.00000 0.00290 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03076
0.00000 0.00000 0.00000 0.00000 0.00071 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1751E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4743E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 7 -918.17150616727 -3.382E+00 4.792E-04 1.051E-02 5.692E-31
2.151E-31
scprqt: <Vxc>= -3.1069707E-01 hartree

Pulay update with 6 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.967 -0.130 0.176
-0.798E-01 0.377E-01

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50740 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14598 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14598 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14598 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01399 0.00000 0.00000
0.00000 0.00000 -0.13488 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01399 0.00000
0.00000 0.00000 0.00000 -0.13488 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01401
0.00000 0.00000 0.00000 0.00000 -0.13488 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01399 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01401 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13488 0.00000 0.00000
0.00000 0.00000 0.43569 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13488 0.00000
0.00000 0.00000 0.00000 0.43569 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13488
0.00000 0.00000 0.00000 0.00000 0.43569 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50740 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14598 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14598 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14598 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01399 0.00000 0.00000
0.00000 0.00000 -0.13488 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01399 0.00000
0.00000 0.00000 0.00000 -0.13488 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01401
0.00000 0.00000 0.00000 0.00000 -0.13488 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01399 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01401 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13488 0.00000 0.00000
0.00000 0.00000 0.43569 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13488 0.00000
0.00000 0.00000 0.00000 0.43569 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13488
0.00000 0.00000 0.00000 0.00000 0.43569 ...
... only 12 components have been written...

ITE STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85894 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00763 0.00000 0.00000
0.00000 0.00000 0.03069 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00763 0.00000
0.00000 0.00000 0.00000 0.03069 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00788
0.00000 0.00000 0.00000 0.00000 0.03102 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00763 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00788 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03069 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03069 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03102
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85894 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00763 0.00000 0.00000
0.00000 0.00000 0.03069 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00763 0.00000
0.00000 0.00000 0.00000 0.03069 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00788
0.00000 0.00000 0.00000 0.00000 0.03102 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00763 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00788 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03069 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03069 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03102
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1749E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4744E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 8 -917.88113430607 2.904E-01 1.902E-04 9.718E-04 3.461E-31
3.371E-31
scprqt: <Vxc>= -3.1162962E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 2.13 -0.963 -0.206
0.417E-01 -0.407E-02

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01423 0.00000 0.00000
0.00000 0.00000 -0.13477 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01423 0.00000
0.00000 0.00000 0.00000 -0.13477 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01425
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01423 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01425 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13477 0.00000 0.00000
0.00000 0.00000 0.43564 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13477 0.00000
0.00000 0.00000 0.00000 0.43564 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43564 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01423 0.00000 0.00000
0.00000 0.00000 -0.13477 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01423 0.00000
0.00000 0.00000 0.00000 -0.13477 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01425
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01423 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01425 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13477 0.00000 0.00000
0.00000 0.00000 0.43564 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13477 0.00000
0.00000 0.00000 0.00000 0.43564 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43564 ...
... only 12 components have been written...

ITE STEP NUMBER 9
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85932 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26477 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00733 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26477 0.00000 -0.00733 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26477 0.00000 -0.00733 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00733 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03056 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00733 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03056 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00733 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03056 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03056 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85932 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26477 0.00000 0.00000 0.00000 0.00000 0.00000
0.00733 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26477 0.00000 0.00733 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26477 0.00000 0.00733 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00733 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03056 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00733 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03056 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00733 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03056 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03056 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1746E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4744E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 9 -917.94368097468 -6.255E-02 3.925E-05 1.246E-04 4.488E-31
4.131E-31
scprqt: <Vxc>= -3.1126758E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.82 -1.76 0.803
0.162 -0.350E-01

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01426 0.00000 0.00000
0.00000 0.00000 -0.13475 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01426 0.00000
0.00000 0.00000 0.00000 -0.13475 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01428
0.00000 0.00000 0.00000 0.00000 -0.13475 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01426 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01428 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13475 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13475 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13475
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01426 0.00000 0.00000
0.00000 0.00000 -0.13475 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01426 0.00000
0.00000 0.00000 0.00000 -0.13475 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01428
0.00000 0.00000 0.00000 0.00000 -0.13475 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01426 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01428 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13475 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13475 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13475
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 10
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85932 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26477 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26477 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26477 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03054 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03054 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03087 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03054 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03054 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03087
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85932 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26477 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26477 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26477 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03054 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03054 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03087 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03054 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03054 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03087
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1745E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 10 -917.92316085116 2.052E-02 1.500E-05 1.719E-07 2.656E-31
3.090E-31
scprqt: <Vxc>= -3.1126556E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.18 -0.179
-0.755E-02 0.175E-02 0.249E-02

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43564 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43564 ...
... only 12 components have been written...

ITE STEP NUMBER 11
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 11 -917.92097044370 2.190E-03 7.902E-06 2.435E-08 4.946E-31
3.533E-31
scprqt: <Vxc>= -3.1127205E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.04 -0.267E-01
-0.914E-02 -0.300E-02 0.261E-02

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 12
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85929 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85929 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 12 -917.92118985355 -2.194E-04 8.063E-06 1.013E-09 4.044E-31
2.935E-31
scprqt: <Vxc>= -3.1127135E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.32 -0.310
-0.212E-01 0.864E-02 -0.761E-03

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43564 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43564 ...
... only 12 components have been written...

ITE STEP NUMBER 13
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 13 -917.92130328175 -1.134E-04 6.181E-06 2.385E-09 2.764E-31
2.267E-31
scprqt: <Vxc>= -3.1127067E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.11 0.191 -0.304
0.182E-02 0.226E-02

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 14
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 14
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 14 -917.92142315153 -1.199E-04 6.556E-06 5.836E-11 4.193E-31
4.356E-31
scprqt: <Vxc>= -3.1127041E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.46 -0.466 -0.106
0.113 -0.397E-02

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 15
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 15
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 15 -917.92142308510 6.642E-08 4.678E-06 7.290E-11 4.808E-31
1.739E-31
scprqt: <Vxc>= -3.1127049E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.14 0.333E-01 -0.281
0.998E-01 0.510E-02

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 16
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 16
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 16 -917.92145025278 -2.717E-05 3.862E-06 2.445E-11 2.630E-31
2.178E-31
scprqt: <Vxc>= -3.1127043E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.983 0.186 -0.218
0.378E-01 0.441E-01

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 17
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 17
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 17 -917.92146234519 -1.209E-05 3.523E-06 1.655E-11 3.145E-31
2.811E-31
scprqt: <Vxc>= -3.1127040E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 2.57 -0.976 -0.475
-0.432 0.321

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 18
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 18
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 18 -917.92148703879 -2.469E-05 2.588E-06 4.595E-11 5.203E-31
4.123E-31
scprqt: <Vxc>= -3.1127031E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.759 -0.737 0.724
0.360 -0.221

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 19
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 19
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 19 -917.92145713847 2.990E-05 2.785E-06 1.291E-11 4.348E-31
2.687E-31
scprqt: <Vxc>= -3.1127039E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.461 0.571 -0.674
0.490 0.259

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 20
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 20
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 20 -917.92146135945 -4.221E-06 1.795E-06 3.122E-12 3.805E-31
2.485E-31
scprqt: <Vxc>= -3.1127038E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.80 -0.886
0.547E-01 0.227 -0.209

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 21
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 21
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 21 -917.92146709112 -5.732E-06 2.177E-06 3.024E-14 4.317E-31
3.521E-31
scprqt: <Vxc>= -3.1127037E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.52 -0.827 0.385
-0.491E-01 -0.653E-01

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 22
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 22
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 22 -917.92146718035 -8.923E-08 1.162E-06 1.475E-14 5.731E-31
3.665E-31
scprqt: <Vxc>= -3.1127037E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 2.64 -2.11 0.627
-0.260 0.493E-01

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 23
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 23
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 23 -917.92146758293 -4.026E-07 1.829E-06 1.248E-14 3.820E-31
3.075E-31
scprqt: <Vxc>= -3.1127036E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.16 -0.399 0.268
-0.616E-01 0.488E-01

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 24
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 24
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 24 -917.92146711515 4.678E-07 8.842E-07 3.508E-15 3.580E-31
3.137E-31
scprqt: <Vxc>= -3.1127037E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.80 -0.709 -0.230
0.213 -0.745E-01

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 25
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 25
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 25 -917.92146732676 -2.116E-07 1.302E-06 1.080E-16 5.097E-31
2.954E-31
scprqt: <Vxc>= -3.1127037E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.803 0.441 -0.236
-0.213E-01 0.270E-01

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 26
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 26
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 26 -917.92146730684 1.992E-08 7.700E-07 6.498E-18 5.020E-31
4.115E-31
scprqt: <Vxc>= -3.1127037E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.19 -0.176
-0.373E-01 0.239E-01 -0.333E-03

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 27
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 27
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 27 -917.92146731634 -9.509E-09 8.997E-07 5.419E-18 6.328E-31
3.090E-31
scprqt: <Vxc>= -3.1127037E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.690 0.460 -0.125
-0.576E-01 0.294E-01

****** TOTAL Dij in Ha (atom 1, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

****** TOTAL Dij in Ha (atom 8, ispden=1) *****
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

ITE STEP NUMBER 28
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 28
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 15 4
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

*********** Rhoij (atom 1, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

*********** Rhoij (atom 8, ispden=1) **********
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

,Min el dens= 1.1744E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.0000
,Max el dens= 5.4745E+00 el/bohr^3 at reduced coord. 0.7500 0.2500 0.7500
ETOT 28 -917.92146732089 -4.543E-09 5.793E-07 2.125E-18 5.071E-31
2.493E-31
scprqt: <Vxc>= -3.1127037E-01 hartree

At SCF step 28, etot is converged :
for the second time, diff in etot= 4.543E-09 < toldfe= 1.000E-08
forstrnps: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.95477922E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.95477922E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.95477922E-02 sigma(2 1)= 0.00000000E+00

afterscfloop : fred= -1.57772181044202361E-30 0.E+0 0.E+0 0.E+0 0.E+0 0.E+0
1.2490297665999353E-30 2.56379794196828837E-30
-2.65418825402486275E-30 3.15544362088404722E-30 1.57772181044202361E-30
0.E+0 0.E+0 1.05181454029468235E-30 0.E+0 0.E+0 0.E+0 0.E+0
1.31476817536835307E-30 0.E+0 0.E+0 0.E+0 0.E+0 -2.56379794196828837E-30
ioarr: writing density data
ioarr: file name is Ge_paw_out_DEN
ioarr: data written to disk file Ge_paw_out_DEN

PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = 62.268385590514413
Compensation charge over fine fft grid = 62.268710170396076

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

Total pseudopotential strength Dij (hartree):
Atom # 1
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000 0.00000
0.00000 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 -0.00004 0.00000
0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...
Atom # 8
0.50739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000
0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.14597 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14597 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000 0.00000
0.00000 0.00000 -0.13476 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00004 0.00000 -1.01424 0.00000
0.00000 0.00000 0.00000 -0.13476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01426
0.00000 0.00000 0.00000 0.00000 -0.13476 ...
0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
-1.01424 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -1.01426 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000 0.00000
0.00000 0.00000 0.43563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13476 0.00000
0.00000 0.00000 0.00000 0.43563 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13476
0.00000 0.00000 0.00000 0.00000 0.43563 ...
... only 12 components have been written...

Augmentation waves occupancies Rhoij:
Atom # 1
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000 0.00000
0.00000 0.00000 0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 -0.00734 0.00000
0.00000 0.00000 0.00000 0.02065 0.00000 ...
0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 -0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...
Atom # 8
15.85928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.26475 0.00000 0.00000 0.00000 0.00000 0.00000
0.00734 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26475 0.00000 0.00734 0.00000 0.00000
0.00000 0.00000 -0.02065 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26475 0.00000 0.00734 0.00000
0.00000 0.00000 0.00000 -0.02065 0.00000 ...
0.00000 0.00000 0.00734 0.00000 2.00761 0.00000 0.00000
0.00000 0.00000 0.03055 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00734 0.00000 2.00761 0.00000
0.00000 0.00000 0.00000 0.03055 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00786
0.00000 0.00000 0.00000 0.00000 0.03089 ...
0.00000 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000
2.00761 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 2.00786 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000 0.00000
0.00000 0.00000 0.00291 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02065 0.00000 0.03055 0.00000
0.00000 0.00000 0.00000 0.00291 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089
0.00000 0.00000 0.00000 0.00000 0.00072 ...
... only 12 components have been written...

-P-0000 leave_test : synchronization done...
================================================================================

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

outwf : write wavefunction to file Ge_paw_out_WFK
-P-0000 leave_test : synchronization done...

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.95477922E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.95477922E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.95477922E-02 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= 5.7512E+02
GPa]
- sigma(1 1)= -5.75115827E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.75115827E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.75115827E+02 sigma(2 1)= 0.00000000E+00

gstate : exiting

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

-outvars: echo values of variables after computation --------
acell 1.0582466300E+01 1.0582466300E+01 1.0582466300E+01 Bohr
amu 7.26100000E+01
chkexit 2
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 1.50000000E+01 Hartree
etotal -9.1792146732E+02
fftalg 401
fft_opt_l 2
fcart 1.9800788588E-31 6.1343619548E-32 -6.1634807616E-32
4.8919595336E-32 6.1343619548E-32 -6.1634807616E-32
-6.9108634681E-32 -1.8092485259E-31 1.8917518117E-31
-2.4925698576E-31 -8.7744671000E-32 -6.1634807616E-32
4.8919595336E-32 -3.8048574150E-32 -6.1634807616E-32
4.8919595336E-32 6.1343619548E-32 -6.1634807616E-32
-7.5320646787E-32 6.1343619548E-32 -6.1634807616E-32
4.8919595336E-32 6.1343619548E-32 1.8063366452E-31
iprcch 0
istwfk 0 0 0 1
ixc 11
kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlen 3.17473989E+01
kptopt 1
kptrlatt 3 0 0 0 3 0 0 0 3
P mkmem 1
natom 8
npfft 1
npband 4
npkpt 4
nband 60
ngfft 40 40 40
ngfftdg 64 64 64
nkpt 4
nloalg 4
nstep 40
nsym 192
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 0.000000 0.000000 0.000000 0.000000
pawecutdg 4.50000000E+01 Hartree
pawovlp -1.0000000000E+00
pawsphmix 5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
strten -1.9547792190E-02 -1.9547792190E-02 -1.9547792190E-02
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
-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
-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
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 -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 -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 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
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
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
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
-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 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 -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 -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 -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 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
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 -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 -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
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.2500000 0.2500000 0.2500000 -0.2500000 -0.2500000
0.2500000
-0.2500000 0.2500000 -0.2500000 0.2500000 -0.2500000
-0.2500000
toldfe 1.00000000E-08 Hartree
typat 1 1 1 1 1 1 1 1
useylm 1
wfoptalg 4
wtk 0.29630 0.44444 0.22222 0.03704
xangst -1.5543122345E-16 -1.5543122345E-16 -1.5543122345E-16
2.8000000000E+00 2.8000000000E+00 -1.5543122345E-16
2.8000000000E+00 -1.5543122345E-16 2.8000000000E+00
-1.5543122345E-16 2.8000000000E+00 2.8000000000E+00
1.4000000000E+00 1.4000000000E+00 1.4000000000E+00
4.2000000000E+00 4.2000000000E+00 1.4000000000E+00
4.2000000000E+00 1.4000000000E+00 4.2000000000E+00
1.4000000000E+00 4.2000000000E+00 4.2000000000E+00
xcart -2.9372244359E-16 -2.9372244359E-16 -2.9372244359E-16
5.2912331500E+00 5.2912331500E+00 -2.9372244359E-16
5.2912331500E+00 -2.9372244359E-16 5.2912331500E+00
-2.9372244359E-16 5.2912331500E+00 5.2912331500E+00
2.6456165750E+00 2.6456165750E+00 2.6456165750E+00
7.9368497250E+00 7.9368497250E+00 2.6456165750E+00
7.9368497250E+00 2.6456165750E+00 7.9368497250E+00
2.6456165750E+00 7.9368497250E+00 7.9368497250E+00
xred -2.7755575616E-17 -2.7755575616E-17 -2.7755575616E-17
5.0000000000E-01 5.0000000000E-01 -2.7755575616E-17
5.0000000000E-01 -2.7755575616E-17 5.0000000000E-01
-2.7755575616E-17 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
7.5000000000E-01 7.5000000000E-01 2.5000000000E-01
7.5000000000E-01 2.5000000000E-01 7.5000000000E-01
2.5000000000E-01 7.5000000000E-01 7.5000000000E-01
znucl 32.00000

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

Proc. 0 individual time (sec): cpu= 89.7 wall= 89.7

Calculation completed.
.Delivered 58 WARNINGs and 2 COMMENTs to log file.

[abinit-forum] paw total energy computation., Emmanuel Arras, 11/05/2007
- Re: [abinit-forum] paw total energy computation., TORRENT Marc, 11/05/2007
  - Re: [abinit-forum] paw total energy computation., Emmanuel Arras, 11/05/2007
    - Re: [abinit-forum] paw total energy computation., TORRENT Marc, 11/05/2007
      - Re: [abinit-forum] paw total energy computation., Emmanuel Arras, 11/05/2007