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{Spam?} Re: [abinit-forum] ecutsm and electronic convergence

From: Emmanuel Arras <emmanuel.arras@cea.fr>
To: forum@abinit.org
Subject: {Spam?} Re: [abinit-forum] ecutsm and electronic convergence
Date: Mon, 15 Dec 2008 11:52:34 +0100

I really don't get the same results as you. Even if I use ecut 15 Ha and pawecutdg 40 Ha, I still get the same big difference between with an without ecutsm. I give you my input file. I'm using the pseudo given on the abinit site (http://www.wfu.edu/~natalie/papers/pwpaw/periodictable/atoms/Fe/index.html), abinit 5.6.4, and the band-fft parallelisation. Also, my BCC box is not primitive.
Don't you get the same results with my input?

Also, if I use nsym 1 (on the cubic box), the convergence is even worse.

Thanks for your help.

Emmanuel ARRAS

Josef W. Zwanziger a écrit :

890883.30215.qm@web1104.biz.mail.sk1.yahoo.com" type="cite">
I used ecut 15, pawecutdg 40, ecutsm 0.0 and 0.5. And, in accord with Matthieu's remarks, I find magnetic BCC iron to converge slower than nonmagnetic insulators and metals. What often happens for me is that convergence seems to proceed normally for some steps (say 20) then get worse again for awhile, then abrubtly get much better and complete. However, I don't find any dependence on ecutsm to the convergence rate.

Joe

Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Department of Chemistry
Dalhousie University
6274 Coburg Road
Halifax, Nova Scotia B3H 4J3 Canada
tel: +1.902.494.1960
fax: +1.902.494.1310
web: http://jwz.chem.dal.ca
jzwanzig@jzwanzig.org,jzwanzig@dal.ca
From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
To: forum@abinit.org
Sent: Friday, December 12, 2008 8:27:24 PM
Subject: Re: [abinit-forum] ecutsm and electronic convergence

Hello,

I notice Emmanuel's pawecutdg is very low (22.5). Are you sure it is converged, and in particular that it is still converged once you add ecutsm (I think it is affected by ecutsm the same way normal ecut is - the contribution of those plane waves with energies in the last ecutsm Hartrees are smoothly cut off to 0). As it should be around, and sometimes higher than, 2*ecut, subtracting ecutsm=0.5 from it may change convergence. Try with pawecutdg 40 to see. Also, do all your runs converge to the same energy? You need a reference too, with higher ecut and pawecutdg=2*ecut. Joe - which values did you use?

On a side note, magnetic systems are often hard to converge, and can have multiple local minima, unlike normal DFT. Non-collinear magnetism is even worse.

Matthieu
On Fri, Dec 12, 2008 at 11:03 PM, Josef W. Zwanziger <jzwanzig@jzwanzig.org> wrote:
Hi, I can't repeat what you are finding. If I explicitly break the BCC symmetry of iron by straining the sample, it doesn't change the convergence with respect to the value of ecutsm at all. I have also used ecutsm to optimize cell geometries in lots of non-cubic cases, and never had a problem like what you are describing. I'm stuck. Maybe someone else can be more helpful?

Joe

Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Department of Chemistry
Dalhousie University
6274 Coburg Road
Halifax, Nova Scotia B3H 4J3 Canada
tel: +1.902.494.1960
fax: +1.902.494.1310
web: http://jwz.chem.dal.ca
jzwanzig@jzwanzig.org,jzwanzig@dal.ca
From: Emmanuel Arras <emmanuel.arras@cea.fr>
To: forum@abinit.org

Sent: Friday, December 12, 2008 2:40:23 PM
Subject: Re: [abinit-forum] ecutsm and electronic convergence
Ok, I think found the problem. In fact, it happens when the box is non-isotropic :
Here are the plots of the electronic convergences ( deltaE(h) ) vs SCF steps for 4 calculations :
Fe-BCC_ecutsm_iso : smearing = 0 and 1, on a cubic box (acell 3*2.9 angstrom)
Fe-BCC_ecutsm_aniso : smearing = 0 and 1, on a non-cubi box (acell 2*2.9 3.1 angstrom)
the output given is the one for non-cubic box and smearing = 1.
What do you think?

Emmanuel Arras a écrit :
I will try this on Fe BCC. Maybe it is linked with my pseudo, or my system (which is quite specific).
Thanks for your response. I'll keep you posted.

Emmanuel ARRAS

Josef W. Zwanziger a écrit :
This is odd. I've done lots and lots of PAW calc's, with ecutsm and without, on magnetic and non-magnetic systems, and have never observed anything like what you're describing. Can you post your input file?


 Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Department of Chemistry
Dalhousie University
6274 Coburg Road

Halifax, Nova Scotia B3H 4J3 Canada
tel: +1.902.494.1960
fax: +1.902.494.1310
web: http://jwz.chem.dal.ca
jzwanzig@jzwanzig.org,jzwanzig@dal.ca



----- Original Message ----
  
From: Emmanuel Arras <emmanuel.arras@cea.fr>
To: forum@abinit.org
Sent: Thursday, December 11, 2008 1:27:40 PM
Subject: [abinit-forum] ecutsm and electronic convergence

Dear abinit users,
   I have observed that the use of ecutsm (typically 0.5 Ha for a cutoff 
of 10 Ha, ecut CV around e-2 eV/atom) makes it very difficult for abinit 
to achieve convergence : i.e. over 200 iterations to reach e-8 in toldfe 
(despite a steady slope), as compared to the 30 usually needed 
iterations. I am wondering where this comes from, and how to solve this 
issue.
  Note that I am using paw, and that my system is magnetic. It seems in 
fact that magnetism is hugely affected by this ecutsm : it takes much 
more time to reach final value (whereas magnetism is usualy very quick 
to converge). Also note that whatever the cutoff (up to 20 Ha, which is 
huge in paw), this problem appears.

Thanks for any advices.

Emmanuel ARRAS
    
  
--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72, Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain Fax : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500

fftalg 401
wfoptalg 4

npband 4
npfft 1
npkpt 8

nband 24

fft_opt_lob 2
nloalg 4
istwfk 40*1

diemac 100000
diemix 0.8d0
occopt 3
tsmear 300 K

toldfe 1.0d-7
nstep 60

ecut 30 Ry
ecutsm 1 Ry

iscf 7

ixc 11

nsppol 2

pawecutdg 80 Ry

kptopt 1
ngkpt 8 8 8

nshiftk 1

shiftk
-0.5 0.5 0.5
0.5 -0.5 0.5
0.5 0.5 -0.5

chkprim 0

acell 2*2.9 3.1 Angstrom

rprim
1 0 0
0 1 0
0 0 1

natom 2
ntypat 1
znucl 26
typat 2*1
xred
0.00 0.00 0.00
0.50 0.50 0.50

spinat
0.0 0.0 3.0
0.0 0.0 3.0

.Version 5.6.5 of ABINIT
.(MPI version, prepared for a x86_64_linux_pathscale2.5 computer)

.Copyright (C) 1998-2008 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 15 Dec 2008.

- input file -> Fe_2.in
- output file -> Fe_2.out
- root for input files -> Fe_2_in
- root for output files -> Fe_2_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 = 7 xclevel =
2
lmnmax = 18 lnmax = 6 mband = 24 mffmem =
1
P mgfft = 24 mkmem = 3 mpssoang= 3 mpw =
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mqgrid = 3001 natom = 2 nfft = 9600 nkpt =
40
nloalg = 4 nspden = 2 nspinor = 1 nsppol =
2
nsym = 32 n1xccc = 1 ntypat = 1 occopt =
3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 36864
================================================================================
P This job should need less than 32.126 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 14.504 Mbytes ; DEN or POT disk file : 0.565 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
pawecutdg 4.00000000E+01 Hartree
pawsphmix 8.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+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
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
toldfe 1.00000000E-07 Hartree
tsmear 9.50044626E-04 Hartree
typat 1 1
useylm 1
wfoptalg 4
wtk 0.01563 0.03125 0.03125 0.03125 0.01563 0.03125
0.03125 0.01563 0.03125 0.01563 0.01563 0.03125
0.03125 0.03125 0.01563 0.03125 0.03125 0.01563
0.03125 0.01563 0.01563 0.03125 0.03125 0.03125
0.01563 0.03125 0.03125 0.01563 0.03125 0.01563
0.01563 0.03125 0.03125 0.03125 0.01563 0.03125
0.03125 0.01563 0.03125 0.01563
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4500000000E+00 1.4500000000E+00 1.5500000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.7401028927E+00 2.7401028927E+00 2.9290755060E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 26.00000

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

chkinp: Checking input parameters for consistency.

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

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 5.4802058 0.0000000 0.0000000 G(1)= 0.1824749 0.0000000
0.0000000
R(2)= 0.0000000 5.4802058 0.0000000 G(2)= 0.0000000 0.1824749
0.0000000
R(3)= 0.0000000 0.0000000 5.8581510 G(3)= 0.0000000 0.0000000
0.1707023
Unit cell volume ucvol= 1.7593583E+02 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= 20 20 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.09326

Fine grid specifications (used for densities):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 36
ecut(hartree)= 40.000 => boxcut(ratio)= 2.05096

--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 26fe.16.paw1
- pspatm: opening atomic psp file 26fe.16.paw1
Paw atomic data for element Fe - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
26.00000 16.00000 20081008 znucl, zion, pspdat
7 11 2 0 1433 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.10331747
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1433 , AA= 0.24422E-03 BB=
0.63497E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1428 , AA= 0.24422E-03 BB=
0.63497E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1673 , AA= 0.24422E-03 BB=
0.63497E-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 1
Radial grid used for Vloc is grid 3
Radial grid used for pseudo valence density is grid 3
pspatm: atomic psp has been read and splines computed

2.35869892E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 24 bands with npw= 478 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 484 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 480 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 485 for ikpt= 4 by node 1
P newkpt: treating 24 bands with npw= 486 for ikpt= 5 by node 1
P newkpt: treating 24 bands with npw= 485 for ikpt= 6 by node 1
P newkpt: treating 24 bands with npw= 484 for ikpt= 7 by node 2
P newkpt: treating 24 bands with npw= 493 for ikpt= 8 by node 2
P newkpt: treating 24 bands with npw= 489 for ikpt= 9 by node 2
P newkpt: treating 24 bands with npw= 493 for ikpt= 10 by node 3
P newkpt: treating 24 bands with npw= 487 for ikpt= 11 by node 3
P newkpt: treating 24 bands with npw= 486 for ikpt= 12 by node 3
P newkpt: treating 24 bands with npw= 485 for ikpt= 13 by node 4
P newkpt: treating 24 bands with npw= 491 for ikpt= 14 by node 4
P newkpt: treating 24 bands with npw= 483 for ikpt= 15 by node 4
P newkpt: treating 24 bands with npw= 485 for ikpt= 16 by node 5
P newkpt: treating 24 bands with npw= 487 for ikpt= 17 by node 5
P newkpt: treating 24 bands with npw= 489 for ikpt= 18 by node 5
P newkpt: treating 24 bands with npw= 494 for ikpt= 19 by node 6
P newkpt: treating 24 bands with npw= 494 for ikpt= 20 by node 6
P newkpt: treating 24 bands with npw= 493 for ikpt= 21 by node 6
P newkpt: treating 24 bands with npw= 486 for ikpt= 22 by node 7
P newkpt: treating 24 bands with npw= 484 for ikpt= 23 by node 7
P newkpt: treating 24 bands with npw= 492 for ikpt= 24 by node 7
P newkpt: treating 24 bands with npw= 490 for ikpt= 25 by node 8
P newkpt: treating 24 bands with npw= 489 for ikpt= 26 by node 8
P newkpt: treating 24 bands with npw= 488 for ikpt= 27 by node 8
P newkpt: treating 24 bands with npw= 489 for ikpt= 28 by node 9
P newkpt: treating 24 bands with npw= 490 for ikpt= 29 by node 9
P newkpt: treating 24 bands with npw= 490 for ikpt= 30 by node 9
P newkpt: treating 24 bands with npw= 493 for ikpt= 31 by node 10
P newkpt: treating 24 bands with npw= 490 for ikpt= 32 by node 10
P newkpt: treating 24 bands with npw= 493 for ikpt= 33 by node 10
P newkpt: treating 24 bands with npw= 495 for ikpt= 34 by node 11
P newkpt: treating 24 bands with npw= 490 for ikpt= 35 by node 11
P newkpt: treating 24 bands with npw= 488 for ikpt= 36 by node 11
P newkpt: treating 24 bands with npw= 490 for ikpt= 37 by node 12
P newkpt: treating 24 bands with npw= 490 for ikpt= 38 by node 12
P newkpt: treating 24 bands with npw= 489 for ikpt= 39 by node 12
P newkpt: treating 24 bands with npw= 478 for ikpt= 40 by node 13
P newkpt: treating 24 bands with npw= 478 for ikpt= 1 by node 31
P newkpt: treating 24 bands with npw= 484 for ikpt= 2 by node 31
P newkpt: treating 24 bands with npw= 480 for ikpt= 3 by node 31
P newkpt: treating 24 bands with npw= 485 for ikpt= 4 by node 30
P newkpt: treating 24 bands with npw= 486 for ikpt= 5 by node 30
P newkpt: treating 24 bands with npw= 485 for ikpt= 6 by node 30
P newkpt: treating 24 bands with npw= 484 for ikpt= 7 by node 29
P newkpt: treating 24 bands with npw= 493 for ikpt= 8 by node 29
P newkpt: treating 24 bands with npw= 489 for ikpt= 9 by node 29
P newkpt: treating 24 bands with npw= 493 for ikpt= 10 by node 28
P newkpt: treating 24 bands with npw= 487 for ikpt= 11 by node 28
P newkpt: treating 24 bands with npw= 486 for ikpt= 12 by node 28
P newkpt: treating 24 bands with npw= 485 for ikpt= 13 by node 27
P newkpt: treating 24 bands with npw= 491 for ikpt= 14 by node 27
P newkpt: treating 24 bands with npw= 483 for ikpt= 15 by node 27
P newkpt: treating 24 bands with npw= 485 for ikpt= 16 by node 26
P newkpt: treating 24 bands with npw= 487 for ikpt= 17 by node 26
P newkpt: treating 24 bands with npw= 489 for ikpt= 18 by node 26
P newkpt: treating 24 bands with npw= 494 for ikpt= 19 by node 25
P newkpt: treating 24 bands with npw= 494 for ikpt= 20 by node 25
P newkpt: treating 24 bands with npw= 493 for ikpt= 21 by node 25
P newkpt: treating 24 bands with npw= 486 for ikpt= 22 by node 24
P newkpt: treating 24 bands with npw= 484 for ikpt= 23 by node 24
P newkpt: treating 24 bands with npw= 492 for ikpt= 24 by node 24
P newkpt: treating 24 bands with npw= 490 for ikpt= 25 by node 23
P newkpt: treating 24 bands with npw= 489 for ikpt= 26 by node 23
P newkpt: treating 24 bands with npw= 488 for ikpt= 27 by node 23
P newkpt: treating 24 bands with npw= 489 for ikpt= 28 by node 22
P newkpt: treating 24 bands with npw= 490 for ikpt= 29 by node 22
P newkpt: treating 24 bands with npw= 490 for ikpt= 30 by node 22
P newkpt: treating 24 bands with npw= 493 for ikpt= 31 by node 21
P newkpt: treating 24 bands with npw= 490 for ikpt= 32 by node 21
P newkpt: treating 24 bands with npw= 493 for ikpt= 33 by node 21
P newkpt: treating 24 bands with npw= 495 for ikpt= 34 by node 20
P newkpt: treating 24 bands with npw= 490 for ikpt= 35 by node 20
P newkpt: treating 24 bands with npw= 488 for ikpt= 36 by node 20
P newkpt: treating 24 bands with npw= 490 for ikpt= 37 by node 19
P newkpt: treating 24 bands with npw= 490 for ikpt= 38 by node 19
P newkpt: treating 24 bands with npw= 489 for ikpt= 39 by node 19
P newkpt: treating 24 bands with npw= 478 for ikpt= 40 by node 18

setup2: Arith. and geom. avg. npw (full set) are 488.031 488.015

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

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
magn
ETOT 1 -242.90765836688 -2.43E+02 2.21E+01 3.50E+03 0.0E+00 0.00E+00
1.609
ETOT 2 -241.05061004844 1.86E+00 1.55E+01 1.24E+04 0.0E+00 0.00E+00
1.914
ETOT 3 -247.03950062815 -5.99E+00 2.30E+01 1.77E+03 0.0E+00 0.00E+00
2.827
ETOT 4 -247.42353360458 -3.84E-01 1.69E+01 1.01E+03 0.0E+00 0.00E+00
3.288
ETOT 5 -247.85287154697 -4.29E-01 1.14E+01 3.15E+02 0.0E+00 0.00E+00
3.899
ETOT 6 -247.86107954165 -8.21E-03 6.46E+00 3.16E+02 0.0E+00 0.00E+00
4.149
ETOT 7 -248.01897115157 -1.58E-01 5.86E+00 4.72E+01 0.0E+00 0.00E+00
4.579
ETOT 8 -248.05859135715 -3.96E-02 5.75E+00 3.16E+00 0.0E+00 0.00E+00
4.692
ETOT 9 -248.07128701386 -1.27E-02 5.99E+00 9.22E-01 0.0E+00 0.00E+00
4.617
ETOT 10 -248.07904677523 -7.76E-03 6.67E+00 4.70E-01 0.0E+00 0.00E+00
4.681
ETOT 11 -248.08472913818 -5.68E-03 4.70E+00 1.89E-01 0.0E+00 0.00E+00
4.777
ETOT 12 -248.08966255976 -4.93E-03 5.49E+00 4.05E-02 0.0E+00 0.00E+00
4.859
ETOT 13 -248.09451017369 -4.85E-03 3.98E+00 1.21E-01 0.0E+00 0.00E+00
4.875
ETOT 14 -248.09827415124 -3.76E-03 3.89E+00 1.35E-02 0.0E+00 0.00E+00
4.905
ETOT 15 -248.10127197913 -3.00E-03 3.92E+00 8.90E-02 0.0E+00 0.00E+00
4.916
ETOT 16 -248.10414655760 -2.87E-03 2.54E+00 1.55E-02 0.0E+00 0.00E+00
4.925
ETOT 17 -248.10670955212 -2.56E-03 3.67E+00 1.46E-02 0.0E+00 0.00E+00
4.927
ETOT 18 -248.10878281554 -2.07E-03 2.37E+00 8.98E-03 0.0E+00 0.00E+00
4.924
ETOT 19 -248.11075994720 -1.98E-03 4.22E+00 5.05E-02 0.0E+00 0.00E+00
4.972
ETOT 20 -248.11251374529 -1.75E-03 2.92E+00 5.23E-02 0.0E+00 0.00E+00
5.018
ETOT 21 -248.11407256442 -1.56E-03 4.23E+00 8.33E-02 0.0E+00 0.00E+00
5.024
ETOT 22 -248.11549504670 -1.42E-03 2.16E+00 7.21E-02 0.0E+00 0.00E+00
5.066
ETOT 23 -248.11681627771 -1.32E-03 2.23E+00 7.94E-02 0.0E+00 0.00E+00
5.079
ETOT 24 -248.11786244927 -1.05E-03 1.78E+00 8.52E-02 0.0E+00 0.00E+00
5.082
ETOT 25 -248.11870414996 -8.42E-04 2.39E+00 6.99E-02 0.0E+00 0.00E+00
5.089
ETOT 26 -248.11947181968 -7.68E-04 1.87E+00 8.26E-02 0.0E+00 0.00E+00
5.089
ETOT 27 -248.12024631370 -7.74E-04 1.87E+00 3.26E-02 0.0E+00 0.00E+00
5.115
ETOT 28 -248.12115500884 -9.09E-04 1.24E+00 1.88E-02 0.0E+00 0.00E+00
5.127
ETOT 29 -248.12179695672 -6.42E-04 1.64E+00 1.98E-02 0.0E+00 0.00E+00
5.126
ETOT 30 -248.12232676430 -5.30E-04 1.35E+00 5.56E-03 0.0E+00 0.00E+00
5.161
ETOT 31 -248.12281142339 -4.85E-04 1.14E+00 3.15E-03 0.0E+00 0.00E+00
5.173
ETOT 32 -248.12320061764 -3.89E-04 1.37E+00 1.59E-03 0.0E+00 0.00E+00
5.188
ETOT 33 -248.12353941575 -3.39E-04 3.15E+00 1.69E-04 0.0E+00 0.00E+00
5.198
ETOT 34 -248.12384781968 -3.08E-04 1.06E+00 2.84E-04 0.0E+00 0.00E+00
5.194
ETOT 35 -248.12419987225 -3.52E-04 7.14E-01 1.35E-03 0.0E+00 0.00E+00
5.192
ETOT 36 -248.12451235952 -3.12E-04 8.70E-01 4.35E-03 0.0E+00 0.00E+00
5.193
ETOT 37 -248.12476985791 -2.57E-04 6.20E-01 3.63E-03 0.0E+00 0.00E+00
5.197
ETOT 38 -248.12500437937 -2.35E-04 9.93E-01 2.97E-03 0.0E+00 0.00E+00
5.205
ETOT 39 -248.12522732666 -2.23E-04 6.15E-01 2.99E-03 0.0E+00 0.00E+00
5.209
ETOT 40 -248.12543004274 -2.03E-04 9.50E-01 3.27E-03 0.0E+00 0.00E+00
5.211
ETOT 41 -248.12561522393 -1.85E-04 6.40E-01 3.04E-03 0.0E+00 0.00E+00
5.211
ETOT 42 -248.12578166025 -1.66E-04 7.02E-01 3.63E-03 0.0E+00 0.00E+00
5.211
ETOT 43 -248.12593141511 -1.50E-04 8.42E-01 2.84E-03 0.0E+00 0.00E+00
5.210
ETOT 44 -248.12607013473 -1.39E-04 5.98E-01 2.37E-03 0.0E+00 0.00E+00
5.207
ETOT 45 -248.12619998449 -1.30E-04 7.15E-01 3.36E-03 0.0E+00 0.00E+00
5.201
ETOT 46 -248.12632419721 -1.24E-04 7.42E-01 5.14E-03 0.0E+00 0.00E+00
5.200
ETOT 47 -248.12644134159 -1.17E-04 7.51E-01 4.42E-03 0.0E+00 0.00E+00
5.203
ETOT 48 -248.12655372017 -1.12E-04 6.75E-01 1.11E-03 0.0E+00 0.00E+00
5.219
ETOT 49 -248.12665872816 -1.05E-04 7.82E-01 1.96E-04 0.0E+00 0.00E+00
5.223
ETOT 50 -248.12675660243 -9.79E-05 6.16E-01 1.75E-05 0.0E+00 0.00E+00
5.225
ETOT 51 -248.12684952160 -9.29E-05 8.00E-01 6.97E-06 0.0E+00 0.00E+00
5.225
ETOT 52 -248.12693914998 -8.96E-05 5.79E-01 1.29E-06 0.0E+00 0.00E+00
5.225
ETOT 53 -248.12702262982 -8.35E-05 8.05E-01 2.34E-06 0.0E+00 0.00E+00
5.225
ETOT 54 -248.12710218704 -7.96E-05 5.56E-01 4.82E-06 0.0E+00 0.00E+00
5.225
ETOT 55 -248.12718729359 -8.51E-05 8.02E-01 5.47E-06 0.0E+00 0.00E+00
5.225
ETOT 56 -248.12726517667 -7.79E-05 5.38E-01 7.34E-06 0.0E+00 0.00E+00
5.225
ETOT 57 -248.12733440013 -6.92E-05 7.94E-01 9.25E-06 0.0E+00 0.00E+00
5.225
ETOT 58 -248.12740243657 -6.80E-05 5.22E-01 1.55E-05 0.0E+00 0.00E+00
5.225
ETOT 59 -248.12746293121 -6.05E-05 7.80E-01 1.69E-05 0.0E+00 0.00E+00
5.225
ETOT 60 -248.12752071071 -5.78E-05 5.06E-01 2.36E-05 0.0E+00 0.00E+00
5.225

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.46878586E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.46878586E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.45864865E-04 sigma(2 1)= 0.00000000E+00

scprqt: WARNING -
nstep= 60 was not enough SCF cycles to converge;
maximum energy difference= 5.778E-05 exceeds toldfe= 1.000E-07

PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 19.864843015433596
Compensation charge over fine fft grid = 19.864836575943126

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

Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.24538 0.28793 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00014 0.00000 ...
0.28793 0.12281 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 -1.63343 0.00000 0.00000 0.07801 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.63322 0.00000 0.00000 0.07799
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.63343 0.00000 0.00000
0.07801 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07801 0.00000 0.00000 0.03354 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07799 0.00000 0.00000 0.03355
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07801 0.00000 0.00000
0.03354 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.12016 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.11899 0.00000 0.00000 ...
0.00014 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.12360 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.11899 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.16585 0.26733 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00003 0.00000 ...
0.26733 0.12190 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00003 0.00000 ...
0.00000 0.00000 -1.54210 0.00000 0.00000 0.06441 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.54206 0.00000 0.00000 0.06442
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.54210 0.00000 0.00000
0.06441 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06441 0.00000 0.00000 0.03395 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06442 0.00000 0.00000 0.03397
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06441 0.00000 0.00000
0.03395 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.04758 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.04840 0.00000 0.00000 ...
0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.04411 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.04840 ...
... only 12 components have been written...
Atom # 2 - Spin component 1
-2.24538 0.28793 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00014 0.00000 ...
0.28793 0.12281 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 -1.63343 0.00000 0.00000 0.07801 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.63322 0.00000 0.00000 0.07799
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.63343 0.00000 0.00000
0.07801 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07801 0.00000 0.00000 0.03354 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07799 0.00000 0.00000 0.03355
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07801 0.00000 0.00000
0.03354 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.12016 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.11899 0.00000 0.00000 ...
0.00014 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.12360 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.11899 ...
... only 12 components have been written...
Atom # 2 - Spin component 2
-2.16585 0.26733 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00003 0.00000 ...
0.26733 0.12190 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00003 0.00000 ...
0.00000 0.00000 -1.54210 0.00000 0.00000 0.06441 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.54206 0.00000 0.00000 0.06442
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.54210 0.00000 0.00000
0.06441 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06441 0.00000 0.00000 0.03395 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06442 0.00000 0.00000 0.03397
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06441 0.00000 0.00000
0.03395 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.04758 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.04840 0.00000 0.00000 ...
0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.04411 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.04840 ...
... only 12 components have been written...

Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00006 -0.00265 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00003 0.00000 ...
-0.00265 0.53373 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00248 0.00000 ...
0.00000 0.00000 0.99992 0.00000 0.00000 0.00046 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.99995 0.00000 0.00000 0.00095
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.99992 0.00000 0.00000
0.00046 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00046 0.00000 0.00000 0.43548 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00095 0.00000 0.00000 0.42530
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00046 0.00000 0.00000
0.43548 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.92509 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.92057 0.00000 0.00000 ...
0.00003 -0.00248 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.94940 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.92057 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.00085 0.00558 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00007 0.00000 ...
0.00558 0.54039 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00609 0.00000 ...
0.00000 0.00000 1.00169 0.00000 0.00000 0.02629 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00169 0.00000 0.00000 0.02682
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00169 0.00000 0.00000
0.02629 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02629 0.00000 0.00000 0.53138 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02682 0.00000 0.00000 0.50517
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.02629 0.00000 0.00000
0.53138 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.38531 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.42830 0.00000 0.00000 ...
0.00007 -0.00609 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.25141 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.42830 ...
... only 12 components have been written...
Atom # 2 - Spin component 1
1.00006 -0.00265 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00003 0.00000 ...
-0.00265 0.53373 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00248 0.00000 ...
0.00000 0.00000 0.99992 0.00000 0.00000 0.00046 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.99995 0.00000 0.00000 0.00095
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.99992 0.00000 0.00000
0.00046 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00046 0.00000 0.00000 0.43548 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00095 0.00000 0.00000 0.42530
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00046 0.00000 0.00000
0.43548 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.92509 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.92057 0.00000 0.00000 ...
0.00003 -0.00248 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.94940 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.92057 ...
... only 12 components have been written...
Atom # 2 - Spin component 2
1.00085 0.00558 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00007 0.00000 ...
0.00558 0.54039 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00609 0.00000 ...
0.00000 0.00000 1.00169 0.00000 0.00000 0.02629 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00169 0.00000 0.00000 0.02682
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00169 0.00000 0.00000
0.02629 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02629 0.00000 0.00000 0.53138 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02682 0.00000 0.00000 0.50517
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.02629 0.00000 0.00000
0.53138 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.38531 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.42830 0.00000 0.00000 ...
0.00007 -0.00609 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.25141 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.42830 ...
... only 12 components have been written...

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

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

Mean square residual over all n,k,spin= 1.3216E-03; max= 5.0628E-01
0.0625 0.0625 0.0625 1 3.71476E-11 kpt; spin; max resid(k); each
band:
4.40E-14 2.74E-16 3.15E-14 1.73E-14 3.68E-15 1.08E-13 1.12E-16 4.01E-14
4.13E-16 7.11E-14 2.34E-14 2.83E-15 7.60E-14 5.21E-14 9.21E-15 1.36E-14
3.76E-13 4.23E-14 1.24E-15 1.03E-13 1.06E-14 3.65E-14 1.16E-11 3.71E-11
0.1875 0.0625 0.0625 1 1.04066E-07 kpt; spin; max resid(k); each
band:
4.47E-15 5.25E-15 5.74E-13 4.15E-14 1.25E-14 3.41E-13 3.43E-13 1.12E-14
1.75E-15 2.35E-13 1.33E-13 8.02E-12 6.24E-12 4.94E-12 2.07E-11 3.28E-11
4.02E-12 1.46E-12 2.00E-12 1.07E-13 6.02E-13 3.98E-14 7.47E-11 1.04E-07
0.3125 0.0625 0.0625 1 1.40511E-05 kpt; spin; max resid(k); each
band:
2.09E-15 2.69E-15 4.03E-13 5.12E-14 1.31E-14 3.44E-13 7.89E-13 1.72E-14
3.24E-14 8.35E-13 1.80E-12 9.51E-10 1.30E-10 3.04E-10 2.38E-11 2.61E-12
9.74E-12 1.06E-10 5.05E-12 1.61E-13 7.69E-13 1.10E-12 8.12E-08 1.41E-05
0.4375 0.0625 0.0625 1 6.90629E-07 kpt; spin; max resid(k); each
band:
1.83E-15 2.03E-15 2.66E-13 2.52E-13 1.74E-13 1.55E-14 4.62E-13 1.51E-14
1.52E-13 2.25E-13 3.41E-11 2.14E-11 3.48E-11 1.74E-11 3.77E-11 3.76E-11
1.51E-11 1.17E-11 1.15E-11 4.34E-12 9.20E-11 4.13E-09 4.61E-07 6.91E-07
0.1875 0.1875 0.0625 1 4.05204E-06 kpt; spin; max resid(k); each
band:
1.28E-15 7.76E-16 1.73E-15 1.74E-13 1.98E-14 1.24E-13 7.29E-15 1.35E-15
1.57E-14 3.10E-13 1.13E-12 8.91E-12 3.65E-13 2.33E-12 6.44E-12 2.00E-11
2.57E-10 2.95E-12 1.17E-11 1.06E-13 4.54E-13 2.32E-13 9.83E-12 4.05E-06
0.3125 0.1875 0.0625 1 1.30148E-08 kpt; spin; max resid(k); each
band:
1.47E-15 2.26E-15 1.16E-14 1.33E-13 5.71E-14 1.58E-14 3.80E-14 4.90E-15
6.05E-14 5.86E-13 5.73E-13 8.14E-12 1.59E-12 6.41E-13 3.10E-11 1.31E-12
2.52E-11 6.49E-11 9.06E-13 2.15E-13 3.23E-13 1.47E-13 1.30E-08 9.48E-09
0.4375 0.1875 0.0625 1 3.71655E-07 kpt; spin; max resid(k); each
band:
1.17E-15 1.76E-15 1.94E-14 2.91E-14 1.16E-13 3.52E-14 1.36E-14 8.33E-15
2.87E-13 2.82E-13 1.17E-12 1.48E-11 2.23E-12 9.20E-11 2.06E-11 7.38E-11
1.77E-12 6.57E-13 3.93E-12 1.10E-12 6.13E-12 6.13E-12 3.97E-08 3.72E-07
0.3125 0.3125 0.0625 1 2.37808E-06 kpt; spin; max resid(k); each
band:
7.41E-16 1.18E-15 2.55E-15 1.77E-14 8.15E-14 4.35E-15 6.27E-15 1.47E-15
2.47E-13 1.29E-12 1.99E-11 2.95E-12 1.33E-11 7.70E-14 4.83E-12 2.83E-12
1.01E-10 2.26E-11 9.63E-11 1.33E-12 6.64E-13 3.80E-12 7.26E-12 2.38E-06
0.4375 0.3125 0.0625 1 7.13191E-08 kpt; spin; max resid(k); each
band:
1.41E-15 1.23E-15 2.63E-15 7.26E-15 2.81E-14 1.10E-14 8.13E-15 2.88E-15
3.51E-12 2.53E-13 1.97E-12 2.97E-13 4.93E-13 6.79E-13 5.00E-11 1.67E-11
2.03E-11 1.06E-11 1.57E-12 7.02E-13 1.33E-12 6.76E-10 1.20E-10 7.13E-08
0.4375 0.4375 0.0625 1 1.74148E-06 kpt; spin; max resid(k); each
band:
1.89E-15 2.52E-14 1.04E-15 2.28E-15 8.64E-15 1.23E-15 4.06E-15 6.68E-16
4.51E-13 4.42E-10 1.36E-12 4.41E-13 1.74E-13 1.74E-06 1.29E-12 1.34E-12
1.03E-12 8.13E-13 6.73E-13 2.49E-13 7.51E-10 8.89E-12 5.17E-08 4.43E-08
0.0625 0.0625 0.1875 1 2.26319E-09 kpt; spin; max resid(k); each
band:
6.02E-15 7.69E-16 2.50E-13 1.41E-15 1.22E-14 7.08E-13 1.83E-15 1.35E-14
2.89E-15 1.84E-13 1.57E-14 7.02E-14 1.46E-13 7.05E-14 1.15E-13 8.64E-14
1.08E-13 6.12E-15 2.02E-13 2.17E-13 3.94E-14 7.44E-14 2.26E-09 2.19E-10
0.1875 0.0625 0.1875 1 8.47481E-04 kpt; spin; max resid(k); each
band:
1.73E-15 2.37E-15 8.58E-13 3.92E-14 3.27E-14 9.15E-13 1.61E-14 1.41E-14
6.03E-14 5.52E-09 4.78E-12 3.95E-11 3.70E-08 6.31E-12 2.67E-12 1.37E-12
2.09E-11 2.26E-12 1.76E-11 7.49E-12 5.15E-13 2.36E-13 8.47E-04 2.59E-04
0.3125 0.0625 0.1875 1 1.88322E-04 kpt; spin; max resid(k); each
band:
2.24E-15 1.12E-15 5.24E-13 6.26E-14 6.03E-13 1.97E-14 3.34E-14 3.41E-14
1.69E-13 1.34E-13 1.85E-13 7.55E-11 3.22E-12 2.12E-12 1.63E-11 1.29E-12
1.20E-08 6.86E-10 7.33E-12 3.47E-13 1.10E-12 1.79E-12 2.65E-10 1.88E-04
0.4375 0.0625 0.1875 1 1.87570E-07 kpt; spin; max resid(k); each
band:
1.14E-15 6.64E-15 5.34E-13 5.47E-13 9.25E-14 6.74E-14 3.55E-14 2.15E-14
2.71E-13 2.03E-13 2.54E-12 2.87E-12 3.39E-12 8.21E-12 1.94E-09 9.20E-11
3.34E-11 9.29E-12 4.52E-12 6.42E-13 3.07E-12 3.31E-12 1.46E-11 1.88E-07
0.1875 0.1875 0.1875 1 5.53811E-06 kpt; spin; max resid(k); each
band:
2.07E-15 1.56E-15 3.03E-13 8.54E-16 2.15E-13 3.37E-14 1.35E-16 1.64E-14
3.06E-14 1.42E-13 4.89E-14 2.40E-14 1.86E-13 7.52E-14 3.21E-14 4.11E-14
5.34E-14 1.97E-13 6.22E-14 2.14E-13 2.29E-13 2.70E-13 2.17E-08 5.54E-06
0.3125 0.1875 0.1875 1 9.87289E-02 kpt; spin; max resid(k); each
band:
2.24E-09 1.64E-15 3.55E-13 2.09E-13 4.47E-09 1.64E-14 3.37E-12 1.35E-11
1.81E-03 5.16E-11 2.65E-11 1.19E-03 1.61E-05 2.19E-11 1.24E-08 4.86E-09
3.74E-04 8.14E-04 2.30E-09 1.18E-09 1.85E-09 5.58E-10 9.87E-02 7.16E-03
0.4375 0.1875 0.1875 1 1.99622E-10 kpt; spin; max resid(k); each
band:
1.38E-15 1.42E-15 3.53E-13 3.37E-13 3.00E-13 3.07E-13 3.03E-14 1.39E-14
2.60E-13 4.60E-11 1.23E-11 1.09E-12 5.31E-12 4.55E-11 1.55E-11 2.00E-10
6.53E-12 1.76E-10 1.52E-12 3.98E-11 1.55E-11 6.71E-12 1.06E-11 6.25E-12
0.3125 0.3125 0.1875 1 7.70756E-07 kpt; spin; max resid(k); each
band:
1.42E-15 1.88E-15 1.27E-15 2.50E-13 4.29E-13 6.97E-15 3.07E-14 6.88E-16
2.36E-13 4.66E-11 3.22E-12 8.19E-11 5.92E-13 1.27E-12 4.12E-11 2.79E-12
3.39E-12 3.06E-11 2.10E-11 2.34E-13 3.52E-12 4.89E-11 2.15E-10 7.71E-07
0.4375 0.3125 0.1875 1 1.59356E-01 kpt; spin; max resid(k); each
band:
6.38E-10 2.28E-15 3.62E-14 1.71E-06 3.23E-13 2.88E-13 4.48E-14 1.69E-14
1.99E-02 4.30E-02 3.63E-03 9.29E-06 7.27E-09 1.75E-02 9.84E-05 1.37E-09
1.30E-07 1.46E-05 7.56E-02 5.01E-09 1.70E-04 3.15E-02 1.59E-01 8.48E-05
0.4375 0.4375 0.1875 1 8.11730E-02 kpt; spin; max resid(k); each
band:
4.04E-07 1.67E-15 3.28E-14 1.31E-13 9.62E-13 6.57E-06 5.45E-06 1.25E-03
4.39E-03 4.65E-02 1.18E-03 3.75E-02 8.14E-07 1.55E-04 1.70E-02 2.59E-02
2.74E-02 7.80E-02 2.88E-02 2.98E-08 5.62E-02 8.12E-02 5.50E-03 1.86E-02
0.0625 0.0625 0.3125 1 3.55688E-06 kpt; spin; max resid(k); each
band:
8.75E-16 3.04E-16 2.28E-13 9.41E-16 1.13E-14 6.83E-13 1.28E-15 9.87E-15
4.52E-14 3.16E-13 2.22E-14 3.53E-13 2.89E-12 2.59E-12 1.76E-12 2.59E-13
6.19E-14 1.28E-12 2.80E-13 2.60E-13 1.22E-13 1.15E-12 2.28E-06 3.56E-06
0.1875 0.0625 0.3125 1 1.14179E-04 kpt; spin; max resid(k); each
band:
1.34E-15 1.68E-15 6.19E-13 6.78E-15 6.12E-13 2.11E-14 4.48E-15 1.21E-14
1.11E-13 2.06E-12 6.31E-12 1.98E-11 1.05E-12 1.04E-12 8.74E-12 8.32E-12
7.00E-12 3.19E-11 7.61E-12 1.98E-12 1.62E-12 1.28E-12 3.32E-10 1.14E-04
0.3125 0.0625 0.3125 1 3.89293E-04 kpt; spin; max resid(k); each
band:
1.63E-15 1.91E-15 8.09E-13 6.12E-13 1.85E-14 2.99E-15 3.13E-14 2.60E-14
1.28E-13 5.53E-11 2.19E-12 7.46E-13 2.06E-08 3.62E-13 3.02E-07 7.85E-13
8.94E-12 3.14E-12 2.24E-06 1.36E-12 2.33E-12 1.18E-11 3.53E-10 3.89E-04
0.4375 0.0625 0.3125 1 3.72968E-08 kpt; spin; max resid(k); each
band:
1.26E-15 5.83E-15 4.35E-13 5.13E-13 1.26E-14 9.25E-15 2.40E-14 2.34E-14
6.94E-13 1.65E-13 2.44E-12 2.18E-12 2.32E-12 1.57E-10 6.94E-11 3.09E-12
7.87E-12 1.11E-11 1.41E-11 1.09E-12 5.49E-13 1.56E-11 4.47E-10 3.73E-08
0.1875 0.1875 0.3125 1 2.48270E-05 kpt; spin; max resid(k); each
band:
1.39E-15 1.61E-15 5.03E-13 8.25E-15 6.74E-13 2.69E-14 5.13E-16 6.67E-14
7.76E-14 3.92E-13 4.68E-13 1.77E-13 5.24E-06 3.11E-12 5.17E-12 1.59E-11
1.67E-11 9.28E-11 1.33E-11 1.57E-11 1.55E-11 7.19E-11 2.27E-12 2.48E-05
0.3125 0.1875 0.3125 1 8.49746E-08 kpt; spin; max resid(k); each
band:
2.00E-15 1.29E-15 5.10E-13 6.43E-13 6.38E-14 3.14E-14 1.41E-14 1.81E-14
3.03E-13 1.07E-12 3.87E-11 3.11E-12 7.77E-12 3.00E-12 1.99E-11 2.46E-11
2.10E-11 4.54E-11 1.18E-11 1.69E-12 4.12E-13 3.19E-12 3.91E-11 8.50E-08
0.4375 0.1875 0.3125 1 8.59540E-11 kpt; spin; max resid(k); each
band:
1.56E-15 1.36E-15 6.53E-13 6.21E-13 1.13E-13 9.87E-14 2.28E-14 1.49E-14
1.40E-13 2.85E-13 4.04E-12 4.42E-12 7.56E-13 1.49E-12 2.76E-12 8.06E-12
7.95E-12 2.25E-12 1.59E-12 1.52E-12 6.88E-13 4.75E-12 4.57E-12 8.60E-11
0.3125 0.3125 0.3125 1 9.47213E-06 kpt; spin; max resid(k); each
band:
1.56E-15 1.45E-15 5.09E-13 6.13E-13 1.79E-15 7.33E-16 2.16E-14 1.69E-14
3.04E-13 7.58E-11 1.24E-13 1.01E-11 1.47E-11 9.47E-06 2.47E-12 1.13E-11
3.57E-06 2.21E-08 2.17E-11 1.31E-08 6.44E-06 6.26E-12 5.01E-07 1.37E-06
0.4375 0.3125 0.3125 1 1.90179E-09 kpt; spin; max resid(k); each
band:
2.24E-15 1.60E-15 2.57E-13 4.11E-13 2.01E-13 1.58E-13 1.59E-14 1.37E-14
1.16E-11 3.69E-11 1.03E-11 5.59E-12 2.75E-12 8.52E-12 3.31E-11 5.82E-11
2.73E-10 1.90E-09 1.03E-11 1.42E-12 3.66E-11 1.97E-12 4.17E-10 4.72E-11
0.4375 0.4375 0.3125 1 2.13938E-05 kpt; spin; max resid(k); each
band:
3.40E-14 1.55E-15 1.11E-13 1.27E-15 2.87E-13 9.48E-15 1.06E-15 1.70E-14
1.36E-12 2.53E-12 1.58E-12 9.58E-12 9.68E-14 1.61E-13 1.48E-11 1.32E-12
5.82E-12 2.08E-12 1.69E-11 1.54E-12 2.26E-11 2.69E-10 1.96E-10 2.14E-05
0.0625 0.0625 0.4375 1 3.75928E-09 kpt; spin; max resid(k); each
band:
1.56E-15 2.66E-14 4.38E-13 5.39E-13 9.20E-16 3.61E-14 1.37E-14 2.23E-14
1.11E-13 3.70E-13 4.19E-13 6.95E-13 1.44E-12 6.18E-13 5.19E-12 1.66E-12
3.78E-13 6.01E-13 3.21E-13 2.17E-13 9.09E-11 6.43E-12 3.07E-09 3.76E-09
0.1875 0.0625 0.4375 1 1.31532E-10 kpt; spin; max resid(k); each
band:
1.44E-15 1.43E-15 6.30E-13 6.82E-13 3.67E-15 1.52E-15 1.30E-14 2.54E-14
1.63E-13 3.52E-13 2.29E-13 5.54E-13 7.29E-13 9.05E-12 7.67E-12 6.00E-12
1.06E-11 5.19E-12 3.98E-13 1.20E-12 6.99E-13 2.87E-12 3.18E-11 1.32E-10
0.3125 0.0625 0.4375 1 6.00475E-10 kpt; spin; max resid(k); each
band:
1.42E-15 1.47E-15 5.84E-13 5.77E-13 3.41E-15 1.97E-15 2.67E-14 3.50E-14
1.61E-13 2.81E-13 2.94E-12 2.73E-12 3.11E-12 1.03E-12 4.31E-11 5.21E-12
4.84E-12 3.55E-12 6.54E-12 2.12E-12 6.05E-13 2.61E-12 1.14E-10 6.00E-10
0.4375 0.0625 0.4375 1 8.42489E-10 kpt; spin; max resid(k); each
band:
1.28E-15 1.13E-15 4.29E-13 5.19E-13 2.70E-15 2.91E-15 1.50E-14 1.92E-14
2.10E-13 2.84E-13 1.18E-12 4.67E-12 1.28E-12 1.51E-11 1.20E-11 3.26E-11
8.11E-12 3.28E-12 4.47E-12 1.07E-12 2.32E-12 7.36E-13 8.42E-10 1.40E-10
0.1875 0.1875 0.4375 1 2.45163E-11 kpt; spin; max resid(k); each
band:
7.26E-15 6.25E-15 6.25E-13 5.24E-13 9.40E-16 9.11E-16 1.20E-14 1.50E-14
2.70E-13 2.81E-13 3.87E-13 4.77E-12 5.59E-12 7.40E-12 8.64E-12 1.11E-11
9.98E-12 1.27E-11 5.69E-13 2.57E-12 2.47E-13 5.42E-13 2.45E-11 2.43E-12
0.3125 0.1875 0.4375 1 2.03578E-08 kpt; spin; max resid(k); each
band:
1.79E-15 2.97E-14 7.21E-13 7.94E-13 9.71E-15 1.45E-14 2.15E-14 2.70E-14
1.47E-13 2.35E-13 4.30E-11 5.00E-12 1.61E-12 1.17E-12 1.69E-11 4.77E-12
2.04E-08 4.20E-12 1.88E-12 1.74E-12 2.02E-12 1.14E-11 4.63E-12 1.43E-10
0.4375 0.1875 0.4375 1 1.43057E-03 kpt; spin; max resid(k); each
band:
1.89E-15 7.39E-14 4.95E-13 5.60E-13 1.36E-14 4.46E-15 5.81E-13 1.41E-14
4.27E-13 8.56E-07 2.79E-12 4.04E-07 3.50E-12 2.04E-12 9.34E-11 9.99E-05
6.92E-11 2.89E-05 2.26E-11 9.56E-12 1.43E-03 9.06E-10 5.56E-10 7.72E-07
0.3125 0.3125 0.4375 1 4.08949E-10 kpt; spin; max resid(k); each
band:
2.04E-15 3.09E-15 8.36E-13 5.60E-13 2.15E-14 1.39E-14 1.29E-14 1.89E-14
4.53E-12 4.57E-12 2.85E-12 2.43E-13 4.62E-12 2.65E-12 4.09E-10 7.35E-12
5.24E-12 1.36E-11 8.80E-12 8.28E-13 1.91E-13 7.52E-13 2.33E-10 2.36E-11
0.4375 0.3125 0.4375 1 2.19954E-02 kpt; spin; max resid(k); each
band:
1.88E-15 8.67E-14 5.34E-13 4.97E-13 7.27E-14 1.89E-14 2.58E-14 9.33E-14
1.08E-04 1.48E-11 6.90E-09 8.51E-05 1.17E-07 6.11E-03 7.83E-07 6.65E-05
3.49E-04 2.11E-02 3.15E-09 3.03E-03 2.99E-05 1.64E-08 3.12E-04 2.20E-02
0.4375 0.4375 0.4375 1 8.74357E-05 kpt; spin; max resid(k); each
band:
2.63E-14 5.42E-16 5.39E-13 5.25E-16 5.00E-13 9.32E-15 2.92E-14 2.37E-14
1.42E-12 2.62E-13 4.48E-12 1.59E-13 2.12E-11 6.24E-14 1.03E-12 7.06E-12
2.33E-11 2.31E-12 4.31E-07 1.12E-10 2.73E-09 5.07E-08 8.74E-05 2.36E-05
0.0625 0.0625 0.0625 2 1.23525E-11 kpt; spin; max resid(k); each
band:
3.76E-16 2.01E-15 2.38E-15 1.93E-14 8.75E-16 5.38E-15 6.60E-16 4.23E-15
1.57E-16 5.72E-14 5.52E-14 2.89E-14 3.88E-14 5.87E-14 1.06E-13 3.84E-14
9.26E-14 2.36E-14 1.17E-14 4.09E-14 1.63E-14 8.75E-14 1.24E-11 6.47E-12
0.1875 0.0625 0.0625 2 6.39481E-07 kpt; spin; max resid(k); each
band:
1.34E-15 2.18E-15 2.10E-14 7.60E-15 5.59E-15 7.87E-15 1.22E-14 6.12E-15
7.96E-16 3.52E-13 3.21E-13 1.01E-11 1.08E-11 1.53E-11 3.06E-10 6.94E-13
1.38E-10 5.82E-13 4.05E-12 1.44E-13 1.28E-13 1.23E-13 2.46E-09 6.39E-07
0.3125 0.0625 0.0625 2 1.15464E-05 kpt; spin; max resid(k); each
band:
3.61E-15 1.16E-15 7.49E-14 4.74E-15 5.43E-15 8.66E-15 1.22E-14 7.26E-15
7.48E-15 2.24E-13 1.58E-12 7.75E-10 4.04E-10 1.47E-12 1.94E-10 2.84E-10
1.13E-11 5.06E-10 2.56E-12 4.64E-11 5.08E-13 7.02E-13 7.47E-07 1.15E-05
0.4375 0.0625 0.0625 2 8.12391E-07 kpt; spin; max resid(k); each
band:
1.01E-14 1.49E-15 1.56E-14 7.37E-15 8.75E-15 5.67E-15 1.84E-14 5.16E-15
4.33E-14 1.39E-13 5.33E-11 1.14E-11 3.57E-11 2.26E-11 6.54E-11 1.15E-10
1.82E-11 4.43E-12 1.26E-11 6.84E-11 4.39E-10 7.83E-08 8.12E-07 9.76E-08
0.1875 0.1875 0.0625 2 1.07851E-06 kpt; spin; max resid(k); each
band:
1.68E-14 2.81E-15 4.22E-15 2.02E-14 2.31E-15 1.00E-14 1.01E-14 2.70E-15
2.81E-15 4.89E-13 3.01E-13 4.79E-11 1.40E-12 4.63E-13 1.26E-11 1.40E-12
1.67E-10 2.54E-09 1.95E-11 1.13E-12 2.23E-13 1.77E-13 2.08E-09 1.08E-06
0.3125 0.1875 0.0625 2 4.55026E-07 kpt; spin; max resid(k); each
band:
2.51E-15 9.85E-16 2.84E-15 8.36E-15 9.50E-15 4.70E-15 8.37E-15 5.15E-15
3.39E-14 6.97E-13 2.83E-13 3.25E-11 4.67E-12 7.08E-13 9.64E-13 3.96E-11
1.57E-10 2.17E-09 6.51E-12 3.43E-12 4.96E-13 2.69E-13 4.55E-07 7.59E-09
0.4375 0.1875 0.0625 2 8.26794E-07 kpt; spin; max resid(k); each
band:
2.12E-15 1.32E-15 5.94E-15 2.47E-15 4.14E-15 1.28E-14 6.69E-15 3.16E-15
9.45E-14 3.27E-13 2.47E-12 3.15E-12 3.44E-11 3.08E-12 5.86E-11 2.04E-10
7.97E-12 6.06E-12 4.56E-12 2.39E-11 4.16E-11 1.92E-11 1.75E-07 8.27E-07
0.3125 0.3125 0.0625 2 8.92113E-06 kpt; spin; max resid(k); each
band:
1.46E-15 3.18E-15 6.03E-15 5.43E-15 6.72E-15 2.90E-15 5.30E-15 3.94E-15
7.78E-14 7.70E-13 4.08E-11 2.94E-12 1.15E-12 6.81E-13 4.00E-12 3.28E-11
1.15E-09 7.83E-11 1.18E-09 4.34E-11 1.61E-11 1.02E-10 4.64E-10 8.92E-06
0.4375 0.3125 0.0625 2 2.05958E-07 kpt; spin; max resid(k); each
band:
1.38E-15 1.63E-15 8.67E-15 4.49E-15 4.10E-15 3.16E-15 2.71E-15 5.05E-15
5.65E-13 5.55E-13 1.17E-11 5.96E-13 2.15E-13 8.81E-13 2.66E-10 6.17E-11
2.50E-10 3.07E-11 1.49E-11 4.00E-13 3.72E-12 2.06E-07 5.10E-11 6.12E-08
0.4375 0.4375 0.0625 2 5.88789E-06 kpt; spin; max resid(k); each
band:
7.71E-16 2.10E-15 3.64E-15 3.44E-15 1.63E-14 6.50E-15 5.81E-15 1.99E-15
5.65E-13 5.66E-12 1.30E-12 7.19E-13 3.67E-13 2.98E-13 5.89E-06 6.67E-12
7.01E-12 4.03E-12 8.57E-11 8.75E-13 2.39E-09 2.20E-11 2.64E-08 2.75E-09
0.0625 0.0625 0.1875 2 2.10585E-08 kpt; spin; max resid(k); each
band:
5.37E-15 1.90E-15 1.57E-14 3.49E-15 8.49E-15 1.90E-14 3.84E-14 6.83E-15
5.08E-16 2.29E-13 2.00E-13 1.58E-13 8.86E-14 1.72E-13 2.98E-13 1.25E-13
1.75E-13 5.13E-14 4.59E-14 7.77E-14 9.56E-14 7.77E-14 2.00E-09 2.11E-08
0.1875 0.0625 0.1875 2 5.72246E-04 kpt; spin; max resid(k); each
band:
3.57E-15 4.41E-15 4.37E-14 7.69E-15 8.15E-15 6.46E-14 7.58E-15 6.92E-15
1.36E-14 3.41E-09 5.87E-13 8.63E-09 8.34E-10 1.73E-12 4.55E-11 5.77E-12
1.80E-12 1.21E-10 1.78E-11 1.78E-09 1.03E-12 4.74E-13 5.72E-04 5.01E-04
0.3125 0.0625 0.1875 2 1.30825E-04 kpt; spin; max resid(k); each
band:
4.99E-15 1.52E-15 2.17E-14 2.66E-14 5.69E-15 1.08E-14 4.86E-15 9.86E-15
4.75E-14 3.12E-13 5.34E-13 5.87E-12 3.43E-10 7.19E-13 1.88E-12 1.34E-10
1.28E-07 1.69E-09 8.58E-12 1.95E-13 4.30E-13 1.65E-12 3.62E-09 1.31E-04
0.4375 0.0625 0.1875 2 5.76827E-08 kpt; spin; max resid(k); each
band:
1.29E-15 1.59E-15 1.17E-14 2.90E-14 6.29E-15 6.14E-15 7.80E-15 1.06E-14
8.02E-14 2.65E-13 2.46E-12 1.21E-12 1.75E-11 1.78E-12 2.36E-10 4.05E-09
8.64E-11 6.42E-12 1.67E-11 4.18E-11 1.10E-11 5.54E-12 4.13E-10 5.77E-08
0.1875 0.1875 0.1875 2 3.84555E-06 kpt; spin; max resid(k); each
band:
2.00E-15 1.15E-15 1.76E-14 2.38E-15 5.87E-15 8.67E-15 1.25E-15 4.44E-15
7.15E-15 4.16E-13 1.74E-13 9.49E-14 1.73E-13 2.90E-13 1.22E-13 8.38E-14
4.01E-14 2.27E-13 1.10E-13 1.73E-13 8.66E-14 2.23E-13 9.64E-09 3.85E-06
0.3125 0.1875 0.1875 2 9.74038E-02 kpt; spin; max resid(k); each
band:
7.98E-11 4.27E-15 1.58E-14 1.24E-14 1.25E-07 7.03E-15 2.32E-12 1.64E-11
8.15E-04 6.78E-11 1.31E-10 1.05E-03 3.36E-05 1.06E-10 1.67E-09 1.51E-08
2.01E-03 3.08E-05 3.03E-10 2.50E-09 6.09E-10 1.13E-09 9.74E-02 1.28E-02
0.4375 0.1875 0.1875 2 2.10263E-09 kpt; spin; max resid(k); each
band:
1.50E-15 4.27E-15 2.70E-14 1.15E-14 1.81E-14 1.19E-14 5.01E-15 7.33E-15
1.38E-13 2.78E-12 5.01E-12 1.10E-12 6.11E-12 5.46E-12 1.21E-09 2.29E-10
1.51E-11 2.10E-09 1.08E-11 7.11E-10 1.63E-11 1.22E-11 7.23E-12 4.16E-11
0.3125 0.3125 0.1875 2 1.15360E-06 kpt; spin; max resid(k); each
band:
2.20E-15 2.12E-15 4.95E-15 1.44E-14 2.59E-14 9.93E-15 1.39E-14 1.96E-15
1.14E-13 1.10E-11 3.46E-12 4.30E-13 2.60E-11 1.28E-11 1.05E-09 3.13E-12
1.61E-11 1.16E-10 2.45E-10 3.22E-13 4.30E-11 2.61E-10 3.52E-09 1.15E-06
0.4375 0.3125 0.1875 2 5.06279E-01 kpt; spin; max resid(k); each
band:
3.53E-10 3.65E-15 1.19E-14 2.58E-06 2.87E-14 5.90E-13 1.74E-14 1.54E-14
1.50E-01 3.56E-10 1.45E-03 1.25E-03 2.54E-07 2.41E-01 5.05E-05 1.71E-08
2.21E-06 9.30E-06 1.55E-01 1.18E-05 8.39E-03 8.47E-02 5.06E-01 1.11E-04
0.4375 0.4375 0.1875 2 6.77691E-02 kpt; spin; max resid(k); each
band:
9.95E-07 5.72E-16 3.73E-13 5.56E-13 2.52E-12 4.75E-06 1.99E-06 1.47E-03
1.38E-02 1.19E-04 1.26E-04 3.70E-02 3.84E-05 2.31E-08 1.13E-03 2.74E-03
1.56E-02 5.79E-02 1.65E-02 4.46E-07 8.58E-03 6.78E-02 1.55E-02 5.06E-02
0.0625 0.0625 0.3125 2 2.12029E-05 kpt; spin; max resid(k); each
band:
1.28E-15 1.53E-15 6.93E-15 1.26E-15 3.94E-15 1.49E-14 2.36E-15 3.77E-15
3.17E-15 3.22E-13 1.85E-13 8.70E-13 8.98E-12 4.88E-12 3.60E-13 1.09E-12
1.23E-13 3.95E-12 1.27E-12 2.56E-13 1.20E-13 4.68E-13 2.12E-05 1.78E-05
0.1875 0.0625 0.3125 2 1.06685E-04 kpt; spin; max resid(k); each
band:
1.24E-15 3.70E-15 2.39E-14 4.19E-15 1.63E-14 2.32E-14 3.13E-15 5.00E-15
1.23E-14 6.52E-13 1.08E-11 1.66E-11 6.29E-12 1.67E-12 2.28E-11 7.79E-12
6.55E-12 3.14E-11 7.62E-12 2.19E-11 4.77E-12 2.06E-12 1.42E-10 1.07E-04
0.3125 0.0625 0.3125 2 1.77901E-04 kpt; spin; max resid(k); each
band:
1.33E-15 2.32E-15 3.07E-14 2.68E-14 4.88E-15 1.45E-15 9.80E-15 6.56E-15
1.22E-13 1.09E-11 3.80E-13 1.36E-12 3.25E-13 3.80E-09 8.07E-07 1.02E-12
1.86E-11 1.36E-11 1.39E-04 2.21E-11 3.59E-11 2.45E-11 5.05E-10 1.78E-04
0.4375 0.0625 0.3125 2 8.61495E-08 kpt; spin; max resid(k); each
band:
1.11E-15 1.12E-15 2.36E-14 3.92E-14 3.07E-15 4.31E-15 6.38E-15 7.08E-15
2.39E-13 2.03E-13 1.05E-12 6.65E-12 8.13E-12 1.38E-11 2.30E-10 2.06E-11
1.27E-10 1.04E-11 1.10E-10 1.83E-11 4.67E-12 1.49E-10 7.50E-10 8.61E-08
0.1875 0.1875 0.3125 2 4.80921E-03 kpt; spin; max resid(k); each
band:
2.92E-15 9.16E-16 1.46E-14 1.55E-15 1.91E-14 8.14E-15 1.74E-15 1.49E-14
4.65E-14 4.85E-13 3.92E-13 4.36E-13 1.53E-05 5.73E-12 1.39E-11 1.80E-10
6.62E-10 3.78E-10 2.00E-11 3.60E-10 8.98E-11 5.46E-10 3.73E-07 4.81E-03
0.3125 0.1875 0.3125 2 1.45875E-07 kpt; spin; max resid(k); each
band:
2.09E-15 9.15E-16 3.06E-14 2.79E-14 4.51E-15 3.75E-15 6.24E-15 4.54E-15
1.16E-13 3.27E-13 5.00E-13 4.71E-12 1.79E-11 1.05E-11 4.23E-11 1.61E-10
3.82E-11 5.47E-10 1.88E-10 2.22E-12 1.36E-12 1.08E-11 2.17E-11 1.46E-07
0.4375 0.1875 0.3125 2 1.48279E-09 kpt; spin; max resid(k); each
band:
6.69E-14 1.32E-15 3.10E-14 2.79E-14 7.60E-15 7.72E-15 7.27E-15 6.00E-15
2.37E-13 3.13E-13 1.47E-12 9.65E-13 1.92E-12 9.90E-13 5.17E-11 2.05E-11
2.81E-11 1.24E-11 2.03E-11 1.90E-12 1.01E-12 1.93E-12 8.78E-12 1.48E-09
0.3125 0.3125 0.3125 2 2.55368E-04 kpt; spin; max resid(k); each
band:
3.78E-15 4.77E-15 2.00E-14 3.78E-14 8.92E-15 9.12E-16 3.83E-15 5.04E-14
2.53E-13 1.97E-11 4.46E-12 5.83E-13 4.09E-06 2.88E-11 9.38E-06 3.54E-11
2.96E-12 1.33E-07 3.69E-10 2.85E-07 2.55E-04 4.86E-11 3.15E-06 5.05E-06
0.4375 0.3125 0.3125 2 6.24509E-09 kpt; spin; max resid(k); each
band:
1.22E-15 2.07E-15 9.59E-15 1.83E-14 9.61E-15 1.34E-14 1.15E-14 6.99E-15
5.34E-13 8.06E-12 4.04E-12 1.63E-11 1.24E-11 9.25E-12 3.96E-10 7.37E-10
1.04E-10 5.46E-09 1.52E-10 1.57E-10 2.00E-09 1.13E-11 6.25E-09 2.09E-09
0.4375 0.4375 0.3125 2 2.88519E-05 kpt; spin; max resid(k); each
band:
2.23E-15 1.16E-15 8.54E-15 8.69E-15 2.93E-14 1.01E-14 2.45E-15 9.15E-15
1.43E-12 8.29E-13 8.85E-13 4.88E-12 5.03E-13 5.91E-13 1.75E-11 3.90E-11
2.15E-11 1.74E-11 4.36E-11 6.74E-11 1.72E-10 1.22E-07 1.60E-08 2.89E-05
0.0625 0.0625 0.4375 2 1.04439E-08 kpt; spin; max resid(k); each
band:
1.35E-15 1.81E-15 2.50E-14 9.82E-15 3.66E-15 6.50E-15 1.78E-15 6.27E-15
3.17E-14 1.46E-13 5.96E-13 4.10E-13 4.29E-12 4.71E-13 1.82E-12 2.23E-12
1.64E-12 1.42E-12 3.23E-12 1.36E-11 9.99E-12 2.95E-11 1.03E-08 1.04E-08
0.1875 0.0625 0.4375 2 2.62106E-09 kpt; spin; max resid(k); each
band:
1.58E-15 2.10E-15 2.88E-14 2.89E-14 1.27E-15 1.91E-15 3.63E-15 6.25E-15
9.89E-14 2.01E-13 3.59E-13 3.04E-13 6.73E-13 1.89E-12 1.23E-10 2.59E-11
2.89E-11 2.17E-11 2.23E-11 2.97E-12 2.55E-11 1.02E-11 7.50E-11 2.62E-09
0.3125 0.0625 0.4375 2 1.88688E-09 kpt; spin; max resid(k); each
band:
1.30E-15 1.65E-15 3.22E-14 3.44E-14 1.69E-14 4.98E-15 7.97E-15 6.42E-15
1.77E-13 4.03E-13 3.29E-13 1.66E-11 2.09E-12 3.59E-13 7.10E-11 1.40E-11
4.13E-11 1.21E-11 2.57E-11 8.40E-12 8.92E-12 4.28E-12 5.56E-10 1.89E-09
0.4375 0.0625 0.4375 2 5.70568E-10 kpt; spin; max resid(k); each
band:
1.15E-15 1.40E-15 1.34E-14 1.51E-14 2.13E-15 3.98E-15 3.77E-15 3.69E-15
4.19E-13 2.39E-13 9.36E-12 1.28E-11 3.78E-13 2.95E-13 1.11E-11 6.72E-11
8.02E-11 6.72E-12 2.77E-10 1.05E-11 5.10E-12 5.75E-12 5.71E-10 2.74E-11
0.1875 0.1875 0.4375 2 1.43666E-10 kpt; spin; max resid(k); each
band:
1.45E-15 1.29E-15 1.69E-14 3.02E-14 1.68E-15 9.53E-16 5.31E-15 5.05E-15
1.14E-13 2.48E-13 5.26E-13 2.32E-12 6.14E-12 2.99E-12 4.34E-11 1.44E-10
2.76E-11 3.59E-11 4.38E-11 5.51E-12 3.97E-13 2.52E-12 2.61E-11 5.45E-12
0.3125 0.1875 0.4375 2 6.76193E-08 kpt; spin; max resid(k); each
band:
3.57E-15 8.99E-16 3.13E-14 3.39E-14 1.54E-15 4.39E-15 4.70E-15 1.42E-14
2.40E-13 3.00E-13 2.51E-13 4.12E-12 1.35E-12 1.72E-12 3.04E-11 8.56E-11
6.76E-08 3.11E-11 1.04E-10 2.75E-12 2.61E-12 1.64E-11 1.52E-11 2.46E-09
0.4375 0.1875 0.4375 2 1.86949E-03 kpt; spin; max resid(k); each
band:
1.49E-15 7.13E-14 2.09E-14 2.33E-14 1.23E-14 4.14E-15 4.80E-12 3.59E-15
2.48E-13 1.19E-06 2.33E-12 5.19E-07 8.53E-13 6.16E-13 1.90E-04 2.20E-10
3.62E-10 2.33E-06 2.79E-11 1.03E-11 1.87E-03 8.32E-10 1.58E-09 1.01E-06
0.3125 0.3125 0.4375 2 1.30527E-08 kpt; spin; max resid(k); each
band:
2.13E-15 3.30E-16 1.51E-14 2.09E-14 1.72E-15 1.80E-15 3.06E-15 4.69E-15
4.91E-13 2.41E-13 1.60E-12 5.02E-13 2.44E-11 2.25E-12 2.28E-11 1.11E-09
3.49E-11 1.70E-11 1.40E-10 1.24E-11 1.50E-11 2.62E-12 1.31E-08 2.52E-11
0.4375 0.3125 0.4375 2 1.39181E-02 kpt; spin; max resid(k); each
band:
2.26E-15 1.41E-13 2.94E-14 6.80E-13 4.05E-14 7.52E-15 4.94E-15 2.81E-14
6.74E-13 6.07E-06 8.58E-05 1.56E-09 4.22E-12 2.99E-04 1.11E-04 2.20E-06
1.39E-02 1.32E-02 4.71E-09 5.52E-04 9.95E-05 5.60E-08 6.40E-04 7.00E-05
0.4375 0.4375 0.4375 2 1.96565E-04 kpt; spin; max resid(k); each
band:
2.11E-14 9.27E-16 5.01E-14 3.43E-15 1.58E-14 1.13E-14 1.77E-14 1.03E-14
3.44E-12 3.97E-12 4.51E-12 6.96E-13 9.08E-12 2.30E-13 1.79E-11 6.93E-10
1.04E-10 3.10E-11 5.52E-07 5.45E-08 1.59E-08 2.96E-07 1.26E-04 1.97E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000

cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.45000000000000 1.45000000000000 1.55000000000000

cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b

cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 5.480205785368 5.480205785368 5.858151011945 bohr
= 2.900000000000 2.900000000000 3.100000000000 angstroms
prteigrs : about to open file Fe_2_out_EIG
Fermi (or HOMO) energy (hartree) = 0.28983 Average Vxc (hartree)=
-0.49483
Magnetisation (Bohr magneton)= 5.22490142E+00
Total spin up = 1.86124507E+01 Total spin down = 1.33875493E+01
Eigenvalues (hartree) for nkpt= 40 k points, SPIN UP:
kpt# 1, nband= 24, wtk= 0.01563, kpt= 0.0625 0.0625 0.0625 (reduced
coord)
-2.86350 -2.86055 -1.67886 -1.67803 -1.67763 -1.67186 -1.67140
-1.67118
0.01798 0.13413 0.13840 0.20027 0.20364 0.21211 0.23829
0.24753
0.26534 0.27276 0.27625 0.55428 0.62771 0.63663 0.80330
0.86281
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 2, nband= 24, wtk= 0.03125, kpt= 0.1875 0.0625 0.0625 (reduced
coord)
-2.86323 -2.86073 -1.67860 -1.67789 -1.67690 -1.67307 -1.67179
-1.67152
0.03933 0.14278 0.14617 0.19771 0.20516 0.21661 0.23653
0.24720
0.24805 0.25879 0.27430 0.52320 0.59297 0.66680 0.81643
0.90807
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 3, nband= 24, wtk= 0.03125, kpt= 0.3125 0.0625 0.0625 (reduced
coord)
-2.86276 -2.86109 -1.67836 -1.67689 -1.67587 -1.67475 -1.67272
-1.67228
0.07822 0.15532 0.15845 0.19756 0.20471 0.22474 0.22763
0.22842
0.24007 0.25548 0.26587 0.41369 0.65471 0.72535 0.83964
0.90260
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 4, nband= 24, wtk= 0.03125, kpt= 0.4375 0.0625 0.0625 (reduced
coord)
-2.86217 -2.86159 -1.67771 -1.67646 -1.67550 -1.67466 -1.67403
-1.67340
0.12322 0.15226 0.17756 0.19511 0.20493 0.21373 0.21821
0.22504
0.24008 0.25352 0.27524 0.32590 0.73072 0.79858 0.81396
0.88024
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 5, nband= 24, wtk= 0.01563, kpt= 0.1875 0.1875 0.0625 (reduced
coord)
-2.86300 -2.86088 -1.67881 -1.67789 -1.67580 -1.67449 -1.67208
-1.67149
0.05930 0.14822 0.15566 0.18936 0.20372 0.22741 0.22786
0.24232
0.24383 0.24983 0.27832 0.52817 0.57795 0.62559 0.83100
0.94398
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 0.99999 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 6, nband= 24, wtk= 0.03125, kpt= 0.3125 0.1875 0.0625 (reduced
coord)
-2.86259 -2.86117 -1.67913 -1.67690 -1.67626 -1.67464 -1.67299
-1.67179
0.09402 0.15453 0.16978 0.18464 0.20176 0.20816 0.23651
0.23780
0.24392 0.25237 0.27578 0.43208 0.61288 0.67898 0.84464
0.85255
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 7, nband= 24, wtk= 0.03125, kpt= 0.4375 0.1875 0.0625 (reduced
coord)
-2.86209 -2.86159 -1.67886 -1.67788 -1.67559 -1.67422 -1.67350
-1.67251
0.12968 0.15076 0.18238 0.18496 0.19671 0.19843 0.23414
0.23489
0.25553 0.26682 0.27816 0.33955 0.67716 0.74939 0.75483
0.83135
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 8, nband= 24, wtk= 0.01563, kpt= 0.3125 0.3125 0.0625 (reduced
coord)
-2.86229 -2.86135 -1.67991 -1.67803 -1.67624 -1.67358 -1.67349
-1.67163
0.11572 0.14867 0.17508 0.18966 0.19026 0.21263 0.23708
0.24667
0.24846 0.26200 0.28090 0.42728 0.54689 0.72192 0.74001
0.87028
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 0.99992 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 9, nband= 24, wtk= 0.03125, kpt= 0.4375 0.3125 0.0625 (reduced
coord)
-2.86194 -2.86161 -1.68007 -1.67941 -1.67533 -1.67439 -1.67256
-1.67191
0.13053 0.14018 0.17221 0.17712 0.21043 0.22296 0.24269
0.24759
0.26312 0.27729 0.28955 0.35561 0.57895 0.64945 0.78151
0.85279
occupation numbers for kpt# 9
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 0.57151 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 10, nband= 24, wtk= 0.01563, kpt= 0.4375 0.4375 0.0625 (reduced
coord)
-2.86179 -2.86168 -1.68068 -1.68045 -1.67497 -1.67464 -1.67195
-1.67175
0.12891 0.13170 0.16558 0.16732 0.23818 0.24911 0.25074
0.25348
0.26639 0.27901 0.31269 0.34820 0.53612 0.56939 0.82658
0.86749
occupation numbers for kpt# 10
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 0.99999 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 11, nband= 24, wtk= 0.01563, kpt= 0.0625 0.0625 0.1875 (reduced
coord)
-2.86326 -2.86076 -1.67883 -1.67752 -1.67689 -1.67290 -1.67189
-1.67139
0.03671 0.14040 0.14539 0.20115 0.20212 0.21983 0.23153
0.24825
0.25087 0.26440 0.27169 0.46466 0.65806 0.66705 0.87202
0.88617
occupation numbers for kpt# 11
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 12, nband= 24, wtk= 0.03125, kpt= 0.1875 0.0625 0.1875 (reduced
coord)
-2.86302 -2.86091 -1.67920 -1.67726 -1.67584 -1.67445 -1.67221
-1.67122
0.05682 0.14820 0.15288 0.19560 0.19897 0.23014 0.23097
0.23538
0.24626 0.25257 0.27556 0.48768 0.56067 0.69279 0.89313
0.90358
occupation numbers for kpt# 12
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 13, nband= 24, wtk= 0.03125, kpt= 0.3125 0.0625 0.1875 (reduced
coord)
-2.86261 -2.86120 -1.67943 -1.67637 -1.67632 -1.67466 -1.67296
-1.67156
0.09187 0.15509 0.16695 0.19297 0.19734 0.21359 0.23138
0.23632
0.24382 0.25227 0.27348 0.42610 0.56291 0.74560 0.79844
0.91738
occupation numbers for kpt# 13
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occupation numbers for kpt# 14
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kpt# 15, nband= 24, wtk= 0.01563, kpt= 0.1875 0.1875 0.1875 (reduced
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occupation numbers for kpt# 15
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kpt# 16, nband= 24, wtk= 0.03125, kpt= 0.3125 0.1875 0.1875 (reduced
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occupation numbers for kpt# 16
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kpt# 17, nband= 24, wtk= 0.03125, kpt= 0.4375 0.1875 0.1875 (reduced
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occupation numbers for kpt# 17
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kpt# 18, nband= 24, wtk= 0.01563, kpt= 0.3125 0.3125 0.1875 (reduced
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occupation numbers for kpt# 18
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kpt# 19, nband= 24, wtk= 0.03125, kpt= 0.4375 0.3125 0.1875 (reduced
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occupation numbers for kpt# 19
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kpt# 20, nband= 24, wtk= 0.01563, kpt= 0.4375 0.4375 0.1875 (reduced
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occupation numbers for kpt# 20
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kpt# 21, nband= 24, wtk= 0.01563, kpt= 0.0625 0.0625 0.3125 (reduced
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occupation numbers for kpt# 21
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kpt# 22, nband= 24, wtk= 0.03125, kpt= 0.1875 0.0625 0.3125 (reduced
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occupation numbers for kpt# 22
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kpt# 23, nband= 24, wtk= 0.03125, kpt= 0.3125 0.0625 0.3125 (reduced
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occupation numbers for kpt# 23
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kpt# 24, nband= 24, wtk= 0.03125, kpt= 0.4375 0.0625 0.3125 (reduced
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occupation numbers for kpt# 24
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kpt# 25, nband= 24, wtk= 0.01563, kpt= 0.1875 0.1875 0.3125 (reduced
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occupation numbers for kpt# 25
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kpt# 26, nband= 24, wtk= 0.03125, kpt= 0.3125 0.1875 0.3125 (reduced
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occupation numbers for kpt# 26
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kpt# 27, nband= 24, wtk= 0.03125, kpt= 0.4375 0.1875 0.3125 (reduced
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occupation numbers for kpt# 27
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kpt# 28, nband= 24, wtk= 0.01563, kpt= 0.3125 0.3125 0.3125 (reduced
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occupation numbers for kpt# 28
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kpt# 29, nband= 24, wtk= 0.03125, kpt= 0.4375 0.3125 0.3125 (reduced
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occupation numbers for kpt# 29
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kpt# 30, nband= 24, wtk= 0.01563, kpt= 0.4375 0.4375 0.3125 (reduced
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occupation numbers for kpt# 30
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kpt# 31, nband= 24, wtk= 0.01563, kpt= 0.0625 0.0625 0.4375 (reduced
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occupation numbers for kpt# 31
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kpt# 32, nband= 24, wtk= 0.03125, kpt= 0.1875 0.0625 0.4375 (reduced
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occupation numbers for kpt# 32
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kpt# 33, nband= 24, wtk= 0.03125, kpt= 0.3125 0.0625 0.4375 (reduced
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occupation numbers for kpt# 33
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kpt# 34, nband= 24, wtk= 0.03125, kpt= 0.4375 0.0625 0.4375 (reduced
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occupation numbers for kpt# 34
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kpt# 35, nband= 24, wtk= 0.01563, kpt= 0.1875 0.1875 0.4375 (reduced
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occupation numbers for kpt# 35
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kpt# 36, nband= 24, wtk= 0.03125, kpt= 0.3125 0.1875 0.4375 (reduced
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occupation numbers for kpt# 36
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kpt# 37, nband= 24, wtk= 0.03125, kpt= 0.4375 0.1875 0.4375 (reduced
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occupation numbers for kpt# 37
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kpt# 38, nband= 24, wtk= 0.01563, kpt= 0.3125 0.3125 0.4375 (reduced
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occupation numbers for kpt# 38
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kpt# 39, nband= 24, wtk= 0.03125, kpt= 0.4375 0.3125 0.4375 (reduced
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occupation numbers for kpt# 39
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kpt# 40, nband= 24, wtk= 0.01563, kpt= 0.4375 0.4375 0.4375 (reduced
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occupation numbers for kpt# 40
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Eigenvalues (hartree) for nkpt= 40 k points, SPIN DOWN:
kpt# 1, nband= 24, wtk= 0.01563, kpt= 0.0625 0.0625 0.0625 (reduced
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occupation numbers for kpt# 1
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kpt# 2, nband= 24, wtk= 0.03125, kpt= 0.1875 0.0625 0.0625 (reduced
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occupation numbers for kpt# 2
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kpt# 3, nband= 24, wtk= 0.03125, kpt= 0.3125 0.0625 0.0625 (reduced
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occupation numbers for kpt# 3
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kpt# 4, nband= 24, wtk= 0.03125, kpt= 0.4375 0.0625 0.0625 (reduced
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occupation numbers for kpt# 4
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kpt# 5, nband= 24, wtk= 0.01563, kpt= 0.1875 0.1875 0.0625 (reduced
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occupation numbers for kpt# 5
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 38, nband= 24, wtk= 0.01563, kpt= 0.3125 0.3125 0.4375 (reduced
coord)
-2.74863 -2.74842 -1.56890 -1.56869 -1.56606 -1.56419 -1.56168
-1.56146
0.20904 0.22687 0.24839 0.24936 0.25508 0.25537 0.35147
0.35210
0.35235 0.35281 0.43811 0.48139 0.62053 0.66362 0.69034
0.71533
occupation numbers for kpt# 38
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 39, nband= 24, wtk= 0.03125, kpt= 0.4375 0.3125 0.4375 (reduced
coord)
-2.74851 -2.74844 -1.56874 -1.56851 -1.56563 -1.56460 -1.56233
-1.56205
0.22365 0.22757 0.24796 0.24818 0.25375 0.25754 0.35110
0.35160
0.36250 0.36503 0.47399 0.50602 0.57854 0.61848 0.69452
0.74546
occupation numbers for kpt# 39
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 40, nband= 24, wtk= 0.01563, kpt= 0.4375 0.4375 0.4375 (reduced
coord)
-2.74844 -2.74842 -1.56751 -1.56665 -1.56642 -1.56462 -1.56417
-1.56342
0.23800 0.23964 0.24417 0.24459 0.24783 0.25185 0.35556
0.35584
0.36175 0.36180 0.52531 0.57417 0.57737 0.63872 0.64785
0.66215
occupation numbers for kpt# 40
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
Total charge density [el/Bohr^3]
, Maximum= 1.8681E+00 at reduced coord. 0.5000 0.5000 0.5000
,Next maximum= 1.8681E+00 at reduced coord. 0.0000 0.0000 0.0000
, Minimum= 2.7977E-02 at reduced coord. 0.5000 0.5000 0.0000
,Next minimum= 2.7977E-02 at reduced coord. 0.0000 0.0000 0.5000
Spin up density [el/Bohr^3]
, Maximum= 1.1012E+00 at reduced coord. 0.5000 0.5000 0.5000
,Next maximum= 1.1012E+00 at reduced coord. 0.0000 0.0000 0.0000
, Minimum= 1.2464E-02 at reduced coord. 0.5000 0.4063 0.0000
,Next minimum= 1.2464E-02 at reduced coord. 0.4063 0.5000 0.0000
Spin down density [el/Bohr^3]
, Maximum= 7.6688E-01 at reduced coord. 0.5000 0.5000 0.5000
,Next maximum= 7.6688E-01 at reduced coord. 0.0000 0.0000 0.0000
, Minimum= 1.5489E-02 at reduced coord. 0.5000 0.5000 0.0278
,Next minimum= 1.5489E-02 at reduced coord. 0.0000 0.0000 0.4722
Magnetization (spin up - spin down) [el/Bohr^3]
, Maximum= 3.3429E-01 at reduced coord. 0.5000 0.5000 0.5000
,Next maximum= 3.3429E-01 at reduced coord. 0.0000 0.0000 0.0000
, Minimum= -3.5921E-03 at reduced coord. 0.5000 0.0000 0.2500
,Next minimum= -3.5921E-03 at reduced coord. 0.0000 0.5000 0.2500
Relative magnetization (=zeta, between -1 and 1)
, Maximum= 2.4358E-01 at reduced coord. 0.5000 0.5000 0.7778
,Next maximum= 2.4358E-01 at reduced coord. 0.0000 0.0000 0.7222
, Minimum= -1.1984E-01 at reduced coord. 0.5000 0.3125 0.0000
,Next minimum= -1.1984E-01 at reduced coord. 0.3125 0.5000 0.0000

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

Kinetic energy = 1.65709370314874E+01
Hartree energy = 3.85347403123470E+01
XC energy = -2.19267802925552E+01
Ewald energy = -1.66254964729524E+02
PspCore energy = 1.34065863885880E+01
Loc. psp. energy= -1.13346414379562E+02
Spherical terms = -1.51114249176408E+01
>>>>> Internal E= -2.48127320586860E+02

-kT*entropy = -2.00123850833529E-04
>>>>>>>>> Etotal= -2.48127520710710E+02

"Double-counting" decomposition of free energy:
Band energy = -2.72197407863167E+01
Ewald energy = -1.66254964729524E+02
PspCore energy = 1.34065863885880E+01
Dble-C XC-energy= -3.18452844556053E+01
Spherical terms = -3.62129744410532E+01
>>>>> Internal E= -2.48126378023911E+02

-kT*entropy = -2.00123850833529E-04
>>>> Etotal (DC)= -2.48126578147762E+02

>Total energy in eV = -6.75189321228924E+03
>Total DC energy in eV = -6.75186756384704E+03
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.46878586E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.46878586E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.45864865E-04 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -1.9270E+00
GPa]
- sigma(1 1)= -7.26341756E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -7.26341756E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.23359285E+00 sigma(2 1)= 0.00000000E+00

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

-outvars: echo values of variables after computation --------
acell 5.4802057854E+00 5.4802057854E+00 5.8581510119E+00 Bohr
amu 5.58470000E+01
diemac 1.00000000E+05
diemix 8.00000000E-01
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -2.4812752071E+02
fftalg 401
fft_opt_l 2
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
iscf 7
ixc 11
kpt 6.25000000E-02 6.25000000E-02 6.25000000E-02
1.87500000E-01 6.25000000E-02 6.25000000E-02
3.12500000E-01 6.25000000E-02 6.25000000E-02
4.37500000E-01 6.25000000E-02 6.25000000E-02
1.87500000E-01 1.87500000E-01 6.25000000E-02
3.12500000E-01 1.87500000E-01 6.25000000E-02
4.37500000E-01 1.87500000E-01 6.25000000E-02
3.12500000E-01 3.12500000E-01 6.25000000E-02
4.37500000E-01 3.12500000E-01 6.25000000E-02
4.37500000E-01 4.37500000E-01 6.25000000E-02
6.25000000E-02 6.25000000E-02 1.87500000E-01
1.87500000E-01 6.25000000E-02 1.87500000E-01
3.12500000E-01 6.25000000E-02 1.87500000E-01
4.37500000E-01 6.25000000E-02 1.87500000E-01
1.87500000E-01 1.87500000E-01 1.87500000E-01
3.12500000E-01 1.87500000E-01 1.87500000E-01
4.37500000E-01 1.87500000E-01 1.87500000E-01
3.12500000E-01 3.12500000E-01 1.87500000E-01
4.37500000E-01 3.12500000E-01 1.87500000E-01
4.37500000E-01 4.37500000E-01 1.87500000E-01
6.25000000E-02 6.25000000E-02 3.12500000E-01
1.87500000E-01 6.25000000E-02 3.12500000E-01
3.12500000E-01 6.25000000E-02 3.12500000E-01
4.37500000E-01 6.25000000E-02 3.12500000E-01
1.87500000E-01 1.87500000E-01 3.12500000E-01
3.12500000E-01 1.87500000E-01 3.12500000E-01
4.37500000E-01 1.87500000E-01 3.12500000E-01
3.12500000E-01 3.12500000E-01 3.12500000E-01
4.37500000E-01 3.12500000E-01 3.12500000E-01
4.37500000E-01 4.37500000E-01 3.12500000E-01
6.25000000E-02 6.25000000E-02 4.37500000E-01
1.87500000E-01 6.25000000E-02 4.37500000E-01
3.12500000E-01 6.25000000E-02 4.37500000E-01
4.37500000E-01 6.25000000E-02 4.37500000E-01
1.87500000E-01 1.87500000E-01 4.37500000E-01
3.12500000E-01 1.87500000E-01 4.37500000E-01
4.37500000E-01 1.87500000E-01 4.37500000E-01
3.12500000E-01 3.12500000E-01 4.37500000E-01
4.37500000E-01 3.12500000E-01 4.37500000E-01
4.37500000E-01 4.37500000E-01 4.37500000E-01
kptrlen 4.38416463E+01
kptopt 1
kptrlatt 8 0 0 0 8 0 0 0 8
P mkmem 3
natom 2
npband 4
npkpt 8
nband 24
ngfft 20 20 24
ngfftdg 32 32 36
nkpt 40
nloalg 4
nspden 2
nsppol 2
nstep 60
nsym 32
ntypat 1
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0.995034 0.977034 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.827270
0.142567 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.999998
0.999875 0.000004 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.997408 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999998 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.999992
0.000221 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999300 0.340837 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.250143 0.040785 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999997 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
pawecutdg 4.00000000E+01 Hartree
pawsphmix 8.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
strten -2.4687858639E-05 -2.4687858639E-05 2.4586486509E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 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
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000
toldfe 1.00000000E-07 Hartree
tsmear 9.50044626E-04 Hartree
typat 1 1
useylm 1
wfoptalg 4
wtk 0.01563 0.03125 0.03125 0.03125 0.01563 0.03125
0.03125 0.01563 0.03125 0.01563 0.01563 0.03125
0.03125 0.03125 0.01563 0.03125 0.03125 0.01563
0.03125 0.01563 0.01563 0.03125 0.03125 0.03125
0.01563 0.03125 0.03125 0.01563 0.03125 0.01563
0.01563 0.03125 0.03125 0.03125 0.01563 0.03125
0.03125 0.01563 0.03125 0.01563
xangst -4.0245584643E-17 -4.0245584643E-17 0.0000000000E+00
1.4500000000E+00 1.4500000000E+00 1.5500000000E+00
xcart -7.6053133032E-17 -7.6053133032E-17 0.0000000000E+00
2.7401028927E+00 2.7401028927E+00 2.9290755060E+00
xred -1.3877787808E-17 -1.3877787808E-17 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 26.00000

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

- Timing analysis has been suppressed with timopt=0

-
- Proc. 0 individual time (sec): cpu= 102.0 wall= 102.0

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

Calculation completed.
.Delivered 3 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3262.6 wall= 3262.6

Re: [abinit-forum] ecutsm and electronic convergence, Josef W. Zwanziger, 12/11/2008
- Re: [abinit-forum] ecutsm and electronic convergence, Emmanuel Arras, 12/12/2008
  - Re: [abinit-forum] ecutsm and electronic convergence, Emmanuel Arras, 12/12/2008
- <Possible follow-up(s)>
- Re: [abinit-forum] ecutsm and electronic convergence, Josef W. Zwanziger, 12/12/2008
  - Re: [abinit-forum] ecutsm and electronic convergence, matthieu verstraete, 12/13/2008
- Re: [abinit-forum] ecutsm and electronic convergence, Josef W. Zwanziger, 12/13/2008
  - Re: [abinit-forum] ecutsm and electronic convergence, matthieu verstraete, 12/13/2008
  - {Spam?} Re: [abinit-forum] ecutsm and electronic convergence, Emmanuel Arras, 12/15/2008
    - Re: {Spam?} Re: [abinit-forum] ecutsm and electronic convergence, matthieu verstraete, 12/15/2008
      - Re: {Spam?} Re: [abinit-forum] ecutsm and electronic convergence, Emmanuel Arras, 12/15/2008
- Re: Re: [abinit-forum] ecutsm and electronic convergence, Josef W. Zwanziger, 12/16/2008
  - Re: [abinit-forum] ecutsm and electronic convergence, Emmanuel Arras, 12/16/2008
    - Re: Re: [abinit-forum] ecutsm and electronic convergence, Marc Torrent, 12/17/2008
    - Re: [abinit-forum] ecutsm and electronic convergence, BOTTIN Francois, 12/18/2008
- Re: [abinit-forum] ecutsm and electronic convergence, Josef W. Zwanziger, 12/18/2008
  - Re: [abinit-forum] ecutsm and electronic convergence, BOTTIN Francois, 12/18/2008
- Re: [abinit-forum] ecutsm and electronic convergence, Josef W. Zwanziger, 12/18/2008
  - Re: [abinit-forum] ecutsm and electronic convergence, Emmanuel Arras, 12/18/2008