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Re: [abinit-forum] ecutsm and electronic convergence

From: Emmanuel Arras <emmanuel.arras@cea.fr>
To: forum@abinit.org
Subject: Re: [abinit-forum] ecutsm and electronic convergence
Date: Fri, 12 Dec 2008 19:40:23 +0100

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 :

4942648B.5050700@cea.fr" type="cite"> 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 :

311787.59132.qm@web1116.biz.mail.sk1.yahoo.com" type="cite">

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

.Version 5.5.5 of ABINIT
.(MPI + MPI-FFT version, prepared for a x86_64_linux_pathscale2.5 computer)

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

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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 : Fri 12 Dec 2008.

herald : WARNING -
The starting date is more than 14 months after the initial release
of this version of ABINIT, namely Jun 2007.
Action : please, switch to a more recent version of ABINIT.
Note that the use beyond 18 months after the release will not be tolerated.

- 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 = 4 xclevel =
2
lmnmax = 18 lnmax = 6 mband = 24 mffmem =
1
P mgfft = 24 mkmem = 5 mpssoang= 3 mpw =
495
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= 27 nfftf = 15552
================================================================================
P This job should need less than 16.528 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 14.504 Mbytes ; DEN or POT disk file : 0.239 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 5.4802057854E+00 5.4802057854E+00 5.8581510119E+00 Bohr
amu 5.58470000E+01
chkexit 2
diemac 1.00000000E+05
diemix 8.00000000E-01
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
fftalg 401
fft_opt_l 2
iprcch 0
iscf 4
ixc 11
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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
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natom 2
npband 4
npkpt 4
nband 24
ngfft 20 20 24
ngfftdg 24 24 27
nkpt 40
nloalg 4
nspden 2
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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 2.25000000E+01 Hartree
pawovlp -1.0000000000E+00
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= 24 24 27
ecut(hartree)= 22.500 => 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 0
P newkpt: treating 24 bands with npw= 486 for ikpt= 5 by node 0
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 1
P newkpt: treating 24 bands with npw= 493 for ikpt= 8 by node 1
P newkpt: treating 24 bands with npw= 489 for ikpt= 9 by node 1
P newkpt: treating 24 bands with npw= 493 for ikpt= 10 by node 1
P newkpt: treating 24 bands with npw= 487 for ikpt= 11 by node 2
P newkpt: treating 24 bands with npw= 486 for ikpt= 12 by node 2
P newkpt: treating 24 bands with npw= 485 for ikpt= 13 by node 2
P newkpt: treating 24 bands with npw= 491 for ikpt= 14 by node 2
P newkpt: treating 24 bands with npw= 483 for ikpt= 15 by node 2
P newkpt: treating 24 bands with npw= 485 for ikpt= 16 by node 3
P newkpt: treating 24 bands with npw= 487 for ikpt= 17 by node 3
P newkpt: treating 24 bands with npw= 489 for ikpt= 18 by node 3
P newkpt: treating 24 bands with npw= 494 for ikpt= 19 by node 3
P newkpt: treating 24 bands with npw= 494 for ikpt= 20 by node 3
P newkpt: treating 24 bands with npw= 493 for ikpt= 21 by node 4
P newkpt: treating 24 bands with npw= 486 for ikpt= 22 by node 4
P newkpt: treating 24 bands with npw= 484 for ikpt= 23 by node 4
P newkpt: treating 24 bands with npw= 492 for ikpt= 24 by node 4
P newkpt: treating 24 bands with npw= 490 for ikpt= 25 by node 4
P newkpt: treating 24 bands with npw= 489 for ikpt= 26 by node 5
P newkpt: treating 24 bands with npw= 488 for ikpt= 27 by node 5
P newkpt: treating 24 bands with npw= 489 for ikpt= 28 by node 5
P newkpt: treating 24 bands with npw= 490 for ikpt= 29 by node 5
P newkpt: treating 24 bands with npw= 490 for ikpt= 30 by node 5
P newkpt: treating 24 bands with npw= 493 for ikpt= 31 by node 6
P newkpt: treating 24 bands with npw= 490 for ikpt= 32 by node 6
P newkpt: treating 24 bands with npw= 493 for ikpt= 33 by node 6
P newkpt: treating 24 bands with npw= 495 for ikpt= 34 by node 6
P newkpt: treating 24 bands with npw= 490 for ikpt= 35 by node 6
P newkpt: treating 24 bands with npw= 488 for ikpt= 36 by node 7
P newkpt: treating 24 bands with npw= 490 for ikpt= 37 by node 7
P newkpt: treating 24 bands with npw= 490 for ikpt= 38 by node 7
P newkpt: treating 24 bands with npw= 489 for ikpt= 39 by node 7
P newkpt: treating 24 bands with npw= 478 for ikpt= 40 by node 7
P newkpt: treating 24 bands with npw= 478 for ikpt= 1 by node 15
P newkpt: treating 24 bands with npw= 484 for ikpt= 2 by node 15
P newkpt: treating 24 bands with npw= 480 for ikpt= 3 by node 15
P newkpt: treating 24 bands with npw= 485 for ikpt= 4 by node 15
P newkpt: treating 24 bands with npw= 486 for ikpt= 5 by node 15
P newkpt: treating 24 bands with npw= 485 for ikpt= 6 by node 14
P newkpt: treating 24 bands with npw= 484 for ikpt= 7 by node 14
P newkpt: treating 24 bands with npw= 493 for ikpt= 8 by node 14
P newkpt: treating 24 bands with npw= 489 for ikpt= 9 by node 14
P newkpt: treating 24 bands with npw= 493 for ikpt= 10 by node 14
P newkpt: treating 24 bands with npw= 487 for ikpt= 11 by node 13
P newkpt: treating 24 bands with npw= 486 for ikpt= 12 by node 13
P newkpt: treating 24 bands with npw= 485 for ikpt= 13 by node 13
P newkpt: treating 24 bands with npw= 491 for ikpt= 14 by node 13
P newkpt: treating 24 bands with npw= 483 for ikpt= 15 by node 13
P newkpt: treating 24 bands with npw= 485 for ikpt= 16 by node 12
P newkpt: treating 24 bands with npw= 487 for ikpt= 17 by node 12
P newkpt: treating 24 bands with npw= 489 for ikpt= 18 by node 12
P newkpt: treating 24 bands with npw= 494 for ikpt= 19 by node 12
P newkpt: treating 24 bands with npw= 494 for ikpt= 20 by node 12
P newkpt: treating 24 bands with npw= 493 for ikpt= 21 by node 11
P newkpt: treating 24 bands with npw= 486 for ikpt= 22 by node 11
P newkpt: treating 24 bands with npw= 484 for ikpt= 23 by node 11
P newkpt: treating 24 bands with npw= 492 for ikpt= 24 by node 11
P newkpt: treating 24 bands with npw= 490 for ikpt= 25 by node 11
P newkpt: treating 24 bands with npw= 489 for ikpt= 26 by node 10
P newkpt: treating 24 bands with npw= 488 for ikpt= 27 by node 10
P newkpt: treating 24 bands with npw= 489 for ikpt= 28 by node 10
P newkpt: treating 24 bands with npw= 490 for ikpt= 29 by node 10
P newkpt: treating 24 bands with npw= 490 for ikpt= 30 by node 10
P newkpt: treating 24 bands with npw= 493 for ikpt= 31 by node 9
P newkpt: treating 24 bands with npw= 490 for ikpt= 32 by node 9
P newkpt: treating 24 bands with npw= 493 for ikpt= 33 by node 9
P newkpt: treating 24 bands with npw= 495 for ikpt= 34 by node 9
P newkpt: treating 24 bands with npw= 490 for ikpt= 35 by node 9
P newkpt: treating 24 bands with npw= 488 for ikpt= 36 by node 8
P newkpt: treating 24 bands with npw= 490 for ikpt= 37 by node 8
P newkpt: treating 24 bands with npw= 490 for ikpt= 38 by node 8
P newkpt: treating 24 bands with npw= 489 for ikpt= 39 by node 8
P newkpt: treating 24 bands with npw= 478 for ikpt= 40 by node 8

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 -242.90894261370 -2.43E+02 2.21E+01 1.47E+03 0.0E+00 0.00E+00
1.609
ETOT 2 -241.05198606174 1.86E+00 1.75E+01 5.21E+03 0.0E+00 0.00E+00
1.913
ETOT 3 -247.03506931107 -5.98E+00 3.11E+01 7.42E+02 0.0E+00 0.00E+00
2.823
ETOT 4 -247.42488674458 -3.90E-01 9.77E+00 4.20E+02 0.0E+00 0.00E+00
3.295
ETOT 5 -247.78450234947 -3.60E-01 1.46E+01 1.42E+02 0.0E+00 0.00E+00
4.067
ETOT 6 -248.00685911056 -2.22E-01 9.48E+00 4.62E+00 0.0E+00 0.00E+00
4.271
ETOT 7 -248.03769725860 -3.08E-02 9.10E+00 2.84E+00 0.0E+00 0.00E+00
4.415
ETOT 8 -248.04768582499 -9.99E-03 9.55E+00 6.90E+00 0.0E+00 0.00E+00
4.591
ETOT 9 -248.06985802021 -2.22E-02 1.30E+01 1.67E-01 0.0E+00 0.00E+00
4.679
ETOT 10 -248.07767457008 -7.82E-03 2.30E+00 2.91E-01 0.0E+00 0.00E+00
4.778
ETOT 11 -248.08517328664 -7.50E-03 5.41E+00 1.48E-01 0.0E+00 0.00E+00
4.822
ETOT 12 -248.09076124236 -5.59E-03 1.82E+00 5.10E-02 0.0E+00 0.00E+00
4.823
ETOT 13 -248.09479485901 -4.03E-03 4.49E+00 2.04E-01 0.0E+00 0.00E+00
4.848
ETOT 14 -248.09869929978 -3.90E-03 1.86E+00 7.37E-02 0.0E+00 0.00E+00
4.856
ETOT 15 -248.10203900539 -3.34E-03 7.69E+00 8.30E-02 0.0E+00 0.00E+00
4.866
ETOT 16 -248.10435554748 -2.32E-03 2.67E+00 4.79E-01 0.0E+00 0.00E+00
4.955
ETOT 17 -248.10760625870 -3.25E-03 4.92E+00 1.27E-01 0.0E+00 0.00E+00
5.008
ETOT 18 -248.11019900206 -2.59E-03 1.89E+00 2.22E-01 0.0E+00 0.00E+00
5.072
ETOT 19 -248.11240550942 -2.21E-03 4.83E+00 1.45E-01 0.0E+00 0.00E+00
5.089
ETOT 20 -248.11425838928 -1.85E-03 1.16E+00 3.35E-02 0.0E+00 0.00E+00
5.087
ETOT 21 -248.11603695494 -1.78E-03 4.28E+00 4.83E-02 0.0E+00 0.00E+00
5.148
ETOT 22 -248.11754216231 -1.51E-03 1.55E+00 6.53E-03 0.0E+00 0.00E+00
5.183
ETOT 23 -248.11871118596 -1.17E-03 1.73E+00 8.71E-03 0.0E+00 0.00E+00
5.202
ETOT 24 -248.11970975859 -9.99E-04 7.62E-01 1.77E-03 0.0E+00 0.00E+00
5.227
ETOT 25 -248.12052634444 -8.17E-04 1.94E+00 7.81E-05 0.0E+00 0.00E+00
5.237
ETOT 26 -248.12118153339 -6.55E-04 1.33E+00 4.18E-04 0.0E+00 0.00E+00
5.237
ETOT 27 -248.12178115592 -6.00E-04 1.06E+00 1.80E-05 0.0E+00 0.00E+00
5.238
ETOT 28 -248.12232238338 -5.41E-04 6.51E-01 5.60E-05 0.0E+00 0.00E+00
5.238
ETOT 29 -248.12287633216 -5.54E-04 9.45E-01 3.93E-05 0.0E+00 0.00E+00
5.237
ETOT 30 -248.12348829080 -6.12E-04 6.16E-01 5.70E-04 0.0E+00 0.00E+00
5.233
ETOT 31 -248.12391568056 -4.27E-04 9.06E-01 1.93E-03 0.0E+00 0.00E+00
5.231
ETOT 32 -248.12431857357 -4.03E-04 5.84E-01 2.44E-03 0.0E+00 0.00E+00
5.230
ETOT 33 -248.12465793882 -3.39E-04 1.20E+00 3.84E-03 0.0E+00 0.00E+00
5.229
ETOT 34 -248.12499250003 -3.35E-04 6.41E-01 4.14E-03 0.0E+00 0.00E+00
5.230
ETOT 35 -248.12526032508 -2.68E-04 1.81E+00 3.41E-03 0.0E+00 0.00E+00
5.227
ETOT 36 -248.12545753627 -1.97E-04 5.22E-01 2.02E-02 0.0E+00 0.00E+00
5.227
ETOT 37 -248.12569048115 -2.33E-04 9.52E-01 1.13E-04 0.0E+00 0.00E+00
5.226
ETOT 38 -248.12587063143 -1.80E-04 4.99E-01 2.67E-04 0.0E+00 0.00E+00
5.226
ETOT 39 -248.12604028456 -1.70E-04 1.73E+00 5.14E-05 0.0E+00 0.00E+00
5.226
ETOT 40 -248.12619523522 -1.55E-04 4.88E-01 4.11E-06 0.0E+00 0.00E+00
5.226
ETOT 41 -248.12633705398 -1.42E-04 6.76E-01 2.06E-05 0.0E+00 0.00E+00
5.226
ETOT 42 -248.12646848541 -1.31E-04 4.80E-01 4.90E-07 0.0E+00 0.00E+00
5.226
ETOT 43 -248.12659195752 -1.23E-04 6.54E-01 1.53E-06 0.0E+00 0.00E+00
5.226
ETOT 44 -248.12670931702 -1.17E-04 8.93E-01 3.04E-06 0.0E+00 0.00E+00
5.226
ETOT 45 -248.12681987250 -1.11E-04 6.10E-01 7.01E-06 0.0E+00 0.00E+00
5.226
ETOT 46 -248.12692431193 -1.04E-04 4.33E-01 1.28E-05 0.0E+00 0.00E+00
5.225
ETOT 47 -248.12702288614 -9.86E-05 5.95E-01 3.67E-05 0.0E+00 0.00E+00
5.225
ETOT 48 -248.12712368634 -1.01E-04 4.21E-01 5.61E-05 0.0E+00 0.00E+00
5.224
ETOT 49 -248.12721604549 -9.24E-05 5.94E-01 1.74E-04 0.0E+00 0.00E+00
5.222
ETOT 50 -248.12730350422 -8.75E-05 4.25E-01 2.81E-04 0.0E+00 0.00E+00
5.221
ETOT 51 -248.12738576541 -8.23E-05 6.00E-01 5.55E-04 0.0E+00 0.00E+00
5.219
ETOT 52 -248.12747436998 -8.86E-05 4.27E-01 8.00E-04 0.0E+00 0.00E+00
5.217
ETOT 53 -248.12755288263 -7.85E-05 6.12E-01 1.20E-03 0.0E+00 0.00E+00
5.215
ETOT 54 -248.12762161248 -6.87E-05 4.27E-01 1.49E-03 0.0E+00 0.00E+00
5.213
ETOT 55 -248.12768830083 -6.67E-05 6.30E-01 2.20E-03 0.0E+00 0.00E+00
5.212
ETOT 56 -248.12775498771 -6.67E-05 4.25E-01 2.90E-03 0.0E+00 0.00E+00
5.211
ETOT 57 -248.12781802369 -6.30E-05 6.50E-01 2.47E-03 0.0E+00 0.00E+00
5.207
ETOT 58 -248.12788108455 -6.31E-05 4.21E-01 3.01E-04 0.0E+00 0.00E+00
5.203
ETOT 59 -248.12793891121 -5.78E-05 6.74E-01 1.28E-05 0.0E+00 0.00E+00
5.198
ETOT 60 -248.12799303437 -5.41E-05 4.14E-01 1.54E-05 0.0E+00 0.00E+00
5.198

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.62692631E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.62692631E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.76855176E-04 sigma(2 1)= 0.00000000E+00

scprqt: WARNING -
nstep= 60 was not enough SCF cycles to converge;
maximum energy difference= 5.412E-05 exceeds toldfe= 1.000E-07

PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = 19.864255565822912
Compensation charge over fine fft grid = 19.864354955128981

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

Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.24557 0.28797 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00009 0.00000 ...
0.28797 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 -1.63361 0.00000 0.00000 0.07804 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.63348 0.00000 0.00000 0.07803
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.63361 0.00000 0.00000
0.07804 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07804 0.00000 0.00000 0.03354 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07803 0.00000 0.00000 0.03355
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07804 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 -0.12026 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.11917 0.00000 0.00000 ...
0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.12378 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.11917 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.16626 0.26742 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.26742 0.12187 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00005 0.00000 ...
0.00000 0.00000 -1.54253 0.00000 0.00000 0.06447 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.54254 0.00000 0.00000 0.06449
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.54253 0.00000 0.00000
0.06447 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06447 0.00000 0.00000 0.03393 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06449 0.00000 0.00000 0.03396
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06447 0.00000 0.00000
0.03393 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.04797 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.04878 0.00000 0.00000 ...
0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.04446 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.04878 ...
... only 12 components have been written...
Atom # 2 - Spin component 1
-2.24557 0.28797 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00009 0.00000 ...
0.28797 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 -1.63361 0.00000 0.00000 0.07804 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.63348 0.00000 0.00000 0.07803
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.63361 0.00000 0.00000
0.07804 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07804 0.00000 0.00000 0.03354 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07803 0.00000 0.00000 0.03355
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07804 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 -0.12026 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.11917 0.00000 0.00000 ...
0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.12378 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.11917 ...
... only 12 components have been written...
Atom # 2 - Spin component 2
-2.16626 0.26742 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.26742 0.12187 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00005 0.00000 ...
0.00000 0.00000 -1.54253 0.00000 0.00000 0.06447 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.54254 0.00000 0.00000 0.06449
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.54253 0.00000 0.00000
0.06447 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06447 0.00000 0.00000 0.03393 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06449 0.00000 0.00000 0.03396
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06447 0.00000 0.00000
0.03393 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.04797 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.04878 0.00000 0.00000 ...
0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.04446 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.04878 ...
... only 12 components have been written...

Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00005 -0.00271 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00003 0.00000 ...
-0.00271 0.53208 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00205 0.00000 ...
0.00000 0.00000 0.99991 0.00000 0.00000 0.00031 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.99993 0.00000 0.00000 0.00082
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.99991 0.00000 0.00000
0.00031 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00031 0.00000 0.00000 0.43240 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00082 0.00000 0.00000 0.42376
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000
0.43240 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.92384 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.91918 0.00000 0.00000 ...
0.00003 -0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.94946 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.91918 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.00084 0.00551 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00008 0.00000 ...
0.00551 0.54088 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00711 0.00000 ...
0.00000 0.00000 1.00168 0.00000 0.00000 0.02601 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00168 0.00000 0.00000 0.02664
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00168 0.00000 0.00000
0.02601 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02601 0.00000 0.00000 0.53742 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02664 0.00000 0.00000 0.50305
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.02601 0.00000 0.00000
0.53742 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.38762 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.42836 0.00000 0.00000 ...
0.00008 -0.00711 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.25229 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.42836 ...
... only 12 components have been written...
Atom # 2 - Spin component 1
1.00005 -0.00271 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00003 0.00000 ...
-0.00271 0.53208 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00205 0.00000 ...
0.00000 0.00000 0.99991 0.00000 0.00000 0.00031 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.99993 0.00000 0.00000 0.00082
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.99991 0.00000 0.00000
0.00031 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00031 0.00000 0.00000 0.43240 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00082 0.00000 0.00000 0.42376
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000
0.43240 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.92384 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.91918 0.00000 0.00000 ...
0.00003 -0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.94946 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.91918 ...
... only 12 components have been written...
Atom # 2 - Spin component 2
1.00084 0.00551 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00008 0.00000 ...
0.00551 0.54088 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00711 0.00000 ...
0.00000 0.00000 1.00168 0.00000 0.00000 0.02601 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00168 0.00000 0.00000 0.02664
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00168 0.00000 0.00000
0.02601 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02601 0.00000 0.00000 0.53742 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02664 0.00000 0.00000 0.50305
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.02601 0.00000 0.00000
0.53742 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.38762 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.42836 0.00000 0.00000 ...
0.00008 -0.00711 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.25229 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.42836 ...
... only 12 components have been written...

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

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

Mean square residual over all n,k,spin= 1.3371E-03; max= 4.1371E-01
0.0625 0.0625 0.0625 1 1.23186E-08 kpt; spin; max resid(k); each
band:
9.98E-12 1.53E-12 2.83E-11 4.61E-12 8.97E-12 9.00E-11 2.61E-12 1.14E-11
2.07E-12 2.97E-10 1.92E-10 2.45E-10 9.69E-11 1.06E-10 3.60E-10 4.00E-10
1.35E-10 8.02E-11 2.52E-11 2.18E-10 4.24E-11 3.93E-10 1.23E-08 7.68E-11
0.1875 0.0625 0.0625 1 2.94131E-07 kpt; spin; max resid(k); each
band:
1.24E-11 1.27E-11 7.01E-11 3.58E-11 1.23E-11 6.78E-11 1.19E-10 3.48E-11
4.30E-12 2.23E-09 1.08E-09 4.15E-09 2.59E-09 2.13E-09 4.51E-09 5.06E-09
5.15E-09 1.06E-09 7.21E-10 7.14E-10 8.78E-10 2.04E-10 1.08E-08 2.94E-07
0.3125 0.0625 0.0625 1 7.35406E-06 kpt; spin; max resid(k); each
band:
2.71E-11 1.10E-11 8.59E-11 6.67E-11 1.41E-11 7.80E-11 1.45E-10 2.16E-11
5.11E-11 1.36E-08 5.18E-09 2.78E-08 1.05E-08 2.00E-08 4.90E-09 9.28E-09
2.25E-09 5.85E-09 2.75E-09 1.19E-09 1.43E-09 4.22E-10 2.55E-08 7.35E-06
0.4375 0.0625 0.0625 1 6.11223E-07 kpt; spin; max resid(k); each
band:
2.04E-11 1.55E-11 6.62E-11 6.96E-11 7.81E-11 2.40E-11 8.70E-11 2.48E-11
3.89E-10 5.97E-09 2.10E-08 1.02E-08 9.89E-09 1.00E-08 9.94E-09 1.08E-08
3.20E-09 2.89E-09 3.22E-09 2.45E-09 4.32E-09 1.91E-09 1.75E-07 6.11E-07
0.1875 0.1875 0.0625 1 1.59852E-05 kpt; spin; max resid(k); each
band:
2.08E-11 1.23E-11 2.23E-11 4.65E-11 1.57E-11 4.15E-11 1.23E-11 1.94E-11
3.38E-11 4.03E-09 1.74E-08 1.02E-08 6.50E-10 1.15E-08 2.46E-09 6.71E-09
4.73E-09 2.90E-09 1.11E-09 5.75E-10 1.63E-09 4.36E-10 2.53E-09 1.60E-05
0.3125 0.1875 0.0625 1 2.97752E-08 kpt; spin; max resid(k); each
band:
2.07E-11 3.10E-12 3.57E-11 4.73E-11 3.31E-11 1.70E-11 3.09E-11 3.26E-11
1.19E-10 5.80E-09 8.25E-09 9.08E-09 4.75E-09 4.08E-09 8.04E-09 1.59E-09
5.23E-09 8.86E-09 1.13E-09 1.41E-09 1.45E-09 8.13E-10 1.79E-08 2.98E-08
0.4375 0.1875 0.0625 1 9.71957E-07 kpt; spin; max resid(k); each
band:
3.02E-11 2.08E-11 3.20E-11 3.88E-11 4.23E-11 2.62E-11 1.29E-11 1.45E-11
1.63E-09 2.77E-09 5.76E-09 9.26E-09 7.53E-09 3.10E-08 8.60E-09 7.17E-09
1.24E-09 1.02E-09 4.37E-09 1.30E-09 2.50E-09 4.08E-09 2.47E-08 9.72E-07
0.3125 0.3125 0.0625 1 3.64793E-06 kpt; spin; max resid(k); each
band:
6.33E-12 2.35E-11 4.68E-11 4.15E-11 3.62E-11 2.94E-11 1.01E-11 3.97E-11
7.37E-10 8.89E-09 8.67E-09 1.62E-08 2.93E-08 2.66E-09 1.59E-09 4.41E-09
8.56E-09 3.41E-09 2.97E-09 2.63E-09 1.35E-09 1.66E-09 1.93E-09 3.65E-06
0.4375 0.3125 0.0625 1 8.13244E-08 kpt; spin; max resid(k); each
band:
2.78E-11 9.37E-12 2.55E-11 5.98E-11 2.27E-11 1.34E-11 8.01E-12 2.39E-11
1.40E-08 1.55E-09 1.04E-08 5.15E-09 4.17E-09 3.71E-09 7.75E-09 2.77E-09
3.95E-09 8.07E-10 1.95E-09 1.21E-09 1.41E-09 3.47E-09 7.78E-09 8.13E-08
0.4375 0.4375 0.0625 1 2.23382E-06 kpt; spin; max resid(k); each
band:
1.14E-11 2.35E-11 4.22E-11 4.10E-11 1.08E-10 3.06E-11 2.57E-11 1.30E-11
2.04E-09 2.06E-08 9.38E-09 5.88E-09 3.72E-09 2.23E-06 1.55E-09 1.17E-09
5.88E-09 5.45E-10 1.36E-09 1.03E-09 1.68E-08 1.88E-09 1.38E-07 1.23E-08
0.0625 0.0625 0.1875 1 2.89014E-08 kpt; spin; max resid(k); each
band:
5.51E-12 5.79E-12 4.68E-11 2.06E-11 1.41E-11 9.19E-11 2.20E-11 4.86E-11
4.89E-12 3.84E-09 9.07E-10 1.15E-09 5.26E-10 4.99E-10 2.72E-09 4.97E-10
3.31E-10 1.00E-10 4.10E-10 4.96E-10 1.53E-10 2.77E-10 1.31E-08 2.89E-08
0.1875 0.0625 0.1875 1 2.76468E-04 kpt; spin; max resid(k); each
band:
8.89E-12 2.81E-11 1.00E-10 4.18E-11 3.63E-11 1.07E-10 4.30E-11 3.48E-11
4.72E-11 3.77E-08 1.77E-08 5.43E-09 2.38E-08 4.47E-09 6.05E-09 3.73E-09
4.25E-09 3.67E-09 1.30E-09 1.20E-08 5.90E-10 6.15E-10 1.74E-04 2.76E-04
0.3125 0.0625 0.1875 1 1.48627E-04 kpt; spin; max resid(k); each
band:
3.61E-11 1.99E-11 8.23E-11 3.70E-11 1.03E-10 3.12E-11 3.70E-11 3.99E-11
5.46E-10 2.62E-09 4.06E-09 6.52E-09 6.32E-09 5.75E-09 3.93E-09 2.39E-09
1.10E-08 8.13E-09 6.64E-10 6.71E-10 3.16E-09 1.51E-09 1.63E-08 1.49E-04
0.4375 0.0625 0.1875 1 1.66974E-07 kpt; spin; max resid(k); each
band:
1.75E-11 1.72E-11 7.22E-11 7.75E-11 4.14E-11 5.09E-11 3.79E-11 3.85E-11
1.70E-09 5.87E-09 6.62E-09 7.19E-09 4.36E-09 9.33E-09 3.77E-08 1.47E-08
2.82E-09 1.59E-09 2.64E-09 2.98E-09 3.09E-09 7.99E-09 1.50E-09 1.67E-07
0.1875 0.1875 0.1875 1 1.12384E-06 kpt; spin; max resid(k); each
band:
1.09E-11 1.79E-11 6.14E-11 7.84E-12 7.46E-11 3.46E-11 1.94E-12 1.43E-11
3.24E-11 1.24E-09 1.36E-09 3.02E-10 2.38E-10 3.48E-10 2.54E-10 6.26E-10
1.26E-09 1.86E-09 5.57E-10 8.19E-10 8.50E-10 7.16E-10 7.55E-09 1.12E-06
0.3125 0.1875 0.1875 1 1.14995E-01 kpt; spin; max resid(k); each
band:
1.52E-08 1.70E-11 6.54E-11 7.65E-11 2.88E-08 2.60E-11 3.04E-09 8.41E-10
8.21E-04 9.86E-09 8.74E-09 3.45E-04 9.04E-06 8.15E-09 1.23E-08 8.23E-09
1.49E-03 2.73E-04 3.20E-09 2.44E-09 2.89E-09 1.30E-09 1.15E-01 7.18E-02
0.4375 0.1875 0.1875 1 1.96472E-08 kpt; spin; max resid(k); each
band:
1.74E-11 3.26E-11 4.81E-11 3.87E-11 7.79E-11 7.19E-11 1.65E-11 2.36E-11
2.35E-09 1.96E-08 1.11E-08 6.59E-09 5.01E-09 1.63E-08 8.60E-09 1.34E-08
2.16E-09 7.59E-09 1.58E-09 6.03E-09 6.30E-09 1.81E-09 8.71E-09 1.07E-09
0.3125 0.3125 0.1875 1 8.36034E-07 kpt; spin; max resid(k); each
band:
1.80E-11 2.49E-11 3.12E-11 4.83E-11 7.68E-11 1.10E-11 4.67E-11 1.31E-11
5.55E-10 2.13E-08 3.32E-09 1.50E-08 7.87E-09 4.63E-09 7.23E-09 5.27E-09
1.78E-09 5.08E-09 1.79E-09 2.62E-09 4.15E-09 6.98E-09 3.60E-09 8.36E-07
0.4375 0.3125 0.1875 1 4.13706E-01 kpt; spin; max resid(k); each
band:
2.35E-09 1.99E-11 5.01E-11 2.17E-06 1.34E-10 1.93E-10 5.16E-11 1.29E-11
9.59E-02 5.68E-02 3.36E-03 1.03E-05 3.64E-07 4.56E-03 4.36E-05 7.52E-09
9.23E-08 7.04E-06 5.89E-02 1.47E-08 2.70E-04 5.06E-02 4.14E-01 7.98E-06
0.4375 0.4375 0.1875 1 5.99800E-02 kpt; spin; max resid(k); each
band:
6.00E-07 1.75E-11 4.52E-11 1.24E-10 2.70E-10 6.91E-06 4.12E-06 1.23E-03
6.34E-03 1.53E-02 6.26E-05 1.78E-02 1.88E-08 2.87E-05 6.95E-03 1.08E-02
3.36E-02 1.58E-06 2.45E-03 2.34E-08 1.85E-02 4.82E-02 1.06E-02 6.00E-02
0.0625 0.0625 0.3125 1 1.51241E-05 kpt; spin; max resid(k); each
band:
1.33E-11 5.00E-12 5.86E-11 7.77E-12 1.19E-11 8.40E-11 9.96E-12 2.90E-11
1.95E-11 2.28E-09 1.22E-09 7.29E-10 2.52E-09 4.55E-09 1.29E-09 1.31E-09
9.40E-10 8.85E-10 4.91E-10 8.82E-10 2.13E-10 2.30E-09 3.63E-06 1.51E-05
0.1875 0.0625 0.3125 1 1.22459E-04 kpt; spin; max resid(k); each
band:
1.47E-11 2.96E-11 8.49E-11 2.15E-11 7.33E-11 2.64E-11 1.58E-11 2.23E-11
7.88E-11 4.13E-09 6.68E-09 8.96E-09 3.75E-09 1.41E-09 8.08E-09 2.42E-09
1.88E-09 3.13E-09 1.56E-09 7.11E-09 8.44E-10 1.48E-09 1.41E-08 1.22E-04
0.3125 0.0625 0.3125 1 2.55978E-04 kpt; spin; max resid(k); each
band:
1.03E-11 2.30E-11 7.77E-11 8.24E-11 3.32E-11 1.27E-11 5.89E-11 2.43E-11
5.17E-10 2.92E-08 5.88E-09 3.96E-09 1.09E-08 3.42E-09 2.62E-07 3.72E-09
3.87E-09 2.46E-09 1.71E-06 1.76E-09 2.91E-09 5.21E-09 2.37E-09 2.56E-04
0.4375 0.0625 0.3125 1 5.48176E-08 kpt; spin; max resid(k); each
band:
2.04E-11 1.41E-11 5.22E-11 7.92E-11 2.22E-11 3.80E-11 2.58E-11 3.56E-11
5.65E-09 4.67E-09 4.85E-09 5.72E-09 5.07E-09 2.04E-08 7.46E-09 4.36E-09
3.69E-09 1.14E-09 2.05E-09 2.77E-09 2.95E-09 1.28E-08 1.74E-09 5.48E-08
0.1875 0.1875 0.3125 1 6.60065E-05 kpt; spin; max resid(k); each
band:
1.70E-11 1.94E-11 7.65E-11 1.34E-11 1.06E-10 2.70E-11 6.87E-12 1.43E-10
2.37E-10 3.62E-09 6.98E-09 1.48E-09 4.03E-06 4.24E-09 2.69E-09 6.65E-09
5.04E-09 4.13E-09 4.64E-09 2.03E-09 1.54E-09 1.05E-09 5.89E-09 6.60E-05
0.3125 0.1875 0.3125 1 6.55288E-08 kpt; spin; max resid(k); each
band:
1.21E-11 1.63E-11 7.58E-11 9.78E-11 4.42E-11 4.08E-11 3.58E-11 3.10E-11
1.17E-09 5.47E-09 2.34E-08 2.18E-09 1.06E-08 4.27E-09 7.59E-09 6.91E-09
5.35E-09 4.04E-09 7.56E-09 2.90E-09 3.44E-09 1.90E-09 2.38E-09 6.55E-08
0.4375 0.1875 0.3125 1 6.70448E-09 kpt; spin; max resid(k); each
band:
1.21E-11 1.20E-11 9.02E-11 7.99E-11 8.51E-11 6.27E-11 2.05E-11 2.13E-11
2.90E-09 5.20E-09 2.31E-09 4.00E-09 6.70E-09 4.70E-09 3.75E-09 4.79E-09
3.80E-09 2.51E-09 1.94E-09 2.95E-09 3.88E-09 4.79E-09 6.67E-10 1.01E-09
0.3125 0.3125 0.3125 1 2.00793E-05 kpt; spin; max resid(k); each
band:
1.01E-11 4.65E-11 8.94E-11 2.43E-10 3.24E-11 2.11E-11 2.65E-11 3.79E-11
3.15E-09 1.98E-08 2.56E-09 2.13E-08 5.16E-09 8.07E-06 2.63E-09 5.73E-09
5.42E-07 1.21E-08 9.80E-09 1.28E-08 2.01E-05 1.06E-09 6.40E-07 1.39E-06
0.4375 0.3125 0.3125 1 1.50215E-08 kpt; spin; max resid(k); each
band:
1.51E-11 2.01E-11 3.72E-11 6.26E-11 7.79E-11 7.05E-11 3.29E-11 3.06E-11
7.75E-09 1.23E-08 1.11E-08 8.63E-09 7.84E-09 1.21E-08 6.94E-09 6.05E-09
5.19E-09 1.48E-08 3.00E-09 3.48E-09 1.50E-08 6.91E-10 1.40E-08 6.28E-10
0.4375 0.4375 0.3125 1 2.59309E-05 kpt; spin; max resid(k); each
band:
1.89E-11 1.05E-11 3.76E-11 4.90E-11 5.85E-11 2.38E-11 2.67E-11 3.22E-11
2.72E-09 1.49E-09 2.00E-09 8.70E-09 4.60E-09 3.43E-09 1.95E-09 1.26E-09
5.73E-10 1.05E-09 2.18E-09 2.99E-09 7.53E-09 1.39E-08 1.37E-08 2.59E-05
0.0625 0.0625 0.4375 1 2.63357E-08 kpt; spin; max resid(k); each
band:
1.70E-11 8.68E-12 6.72E-11 7.01E-11 1.44E-11 2.99E-11 9.59E-12 3.42E-11
2.87E-10 3.71E-09 5.23E-09 9.39E-09 1.97E-09 3.36E-09 5.32E-09 7.30E-09
6.12E-10 1.41E-09 2.29E-09 3.37E-09 1.92E-08 4.05E-09 2.63E-08 8.31E-09
0.1875 0.0625 0.4375 1 6.70150E-09 kpt; spin; max resid(k); each
band:
1.56E-11 2.00E-11 9.05E-11 9.41E-11 1.50E-11 1.50E-11 3.94E-11 3.31E-11
1.18E-09 2.20E-09 6.19E-09 4.48E-09 3.42E-09 6.70E-09 4.15E-09 4.96E-09
5.18E-09 1.42E-09 2.51E-09 5.43E-09 4.44E-09 4.55E-09 3.36E-09 3.18E-09
0.3125 0.0625 0.4375 1 1.41589E-08 kpt; spin; max resid(k); each
band:
7.75E-12 9.44E-12 9.24E-11 8.39E-11 2.58E-11 1.93E-11 3.57E-11 3.44E-11
2.26E-09 3.77E-09 4.56E-09 7.82E-09 1.42E-08 8.28E-09 8.55E-09 6.88E-09
5.59E-09 3.36E-09 6.10E-09 3.26E-09 3.30E-09 2.65E-09 1.65E-09 2.91E-09
0.4375 0.0625 0.4375 1 1.11033E-08 kpt; spin; max resid(k); each
band:
9.15E-12 7.44E-12 5.07E-11 5.86E-11 1.73E-11 1.69E-11 2.15E-11 1.85E-11
4.05E-09 5.69E-09 8.12E-09 1.00E-08 6.53E-09 8.02E-09 1.11E-08 4.67E-09
9.27E-09 2.02E-09 2.27E-09 2.03E-09 2.11E-09 2.38E-09 2.26E-09 8.99E-10
0.1875 0.1875 0.4375 1 1.39517E-08 kpt; spin; max resid(k); each
band:
1.33E-11 1.43E-11 7.97E-11 1.04E-10 2.17E-11 1.34E-11 1.83E-11 3.27E-11
1.87E-09 3.23E-09 5.50E-09 1.40E-08 8.11E-09 4.66E-09 6.25E-09 1.29E-08
5.08E-09 8.95E-09 9.65E-09 4.88E-09 4.47E-09 7.72E-10 6.92E-09 1.10E-09
0.3125 0.1875 0.4375 1 2.68085E-08 kpt; spin; max resid(k); each
band:
2.84E-11 1.25E-11 1.02E-10 1.13E-10 3.35E-11 1.87E-11 3.48E-11 3.88E-11
3.00E-09 3.35E-09 7.97E-09 4.07E-09 3.72E-09 4.56E-09 6.98E-09 3.21E-09
2.68E-08 4.05E-09 8.77E-09 3.04E-09 2.56E-09 1.72E-09 1.51E-09 2.72E-09
0.4375 0.1875 0.4375 1 8.77694E-04 kpt; spin; max resid(k); each
band:
1.45E-11 4.45E-10 5.79E-11 5.15E-11 7.85E-11 1.58E-11 1.24E-09 1.57E-11
7.05E-09 3.89E-07 4.30E-09 3.08E-07 8.40E-09 5.00E-09 2.77E-08 4.12E-04
4.07E-09 3.15E-06 1.66E-09 4.71E-09 8.78E-04 2.60E-09 2.00E-09 8.24E-07
0.3125 0.3125 0.4375 1 1.45693E-08 kpt; spin; max resid(k); each
band:
1.90E-11 8.07E-12 1.34E-10 8.57E-11 1.60E-11 2.28E-11 3.47E-11 2.04E-11
9.80E-09 1.18E-08 1.10E-08 3.49E-09 3.97E-09 4.91E-09 4.74E-09 5.43E-09
3.31E-09 4.01E-09 1.46E-08 4.08E-09 3.96E-09 5.16E-10 5.27E-09 9.61E-10
0.4375 0.3125 0.4375 1 1.06093E-02 kpt; spin; max resid(k); each
band:
1.50E-11 5.75E-10 1.04E-10 4.31E-10 2.60E-10 3.36E-11 3.31E-11 9.58E-11
1.22E-04 6.15E-09 2.03E-08 1.58E-05 2.88E-07 5.59E-03 3.64E-07 5.44E-05
1.06E-02 3.51E-03 8.46E-09 5.19E-03 3.03E-05 1.35E-07 3.31E-04 5.92E-03
0.4375 0.4375 0.4375 1 6.33620E-05 kpt; spin; max resid(k); each
band:
7.60E-11 7.09E-12 1.31E-10 1.26E-11 8.56E-11 2.26E-11 5.38E-11 2.42E-11
3.96E-09 5.70E-10 1.73E-09 2.68E-09 3.63E-09 1.56E-09 7.73E-10 9.69E-10
5.48E-10 2.98E-10 5.60E-08 1.90E-09 1.52E-08 4.79E-08 6.34E-05 1.46E-05
0.0625 0.0625 0.0625 2 2.41767E-09 kpt; spin; max resid(k); each
band:
1.25E-11 1.20E-11 1.08E-11 6.28E-12 5.68E-12 5.20E-12 3.55E-12 7.06E-12
2.08E-12 6.09E-10 1.16E-11 1.51E-10 1.63E-10 1.69E-10 4.81E-11 2.66E-10
1.01E-10 4.34E-11 2.60E-11 1.03E-10 1.45E-10 1.28E-10 2.42E-09 1.24E-10
0.1875 0.0625 0.0625 2 1.95866E-06 kpt; spin; max resid(k); each
band:
1.59E-11 1.89E-11 5.26E-11 1.69E-11 1.88E-11 2.49E-11 1.74E-11 1.14E-11
4.26E-12 1.74E-09 7.25E-10 2.08E-09 2.47E-09 2.91E-09 2.55E-09 9.18E-10
1.86E-09 6.10E-10 7.43E-10 3.08E-10 4.30E-10 3.26E-10 6.24E-08 1.96E-06
0.3125 0.0625 0.0625 2 1.28027E-05 kpt; spin; max resid(k); each
band:
3.24E-11 2.06E-11 3.32E-11 3.35E-11 1.49E-11 2.58E-11 4.07E-11 3.81E-11
2.18E-11 1.32E-09 3.40E-09 1.34E-08 1.71E-08 1.16E-09 7.71E-09 9.82E-09
2.07E-09 3.09E-09 3.01E-09 5.92E-09 7.74E-10 1.00E-09 5.28E-07 1.28E-05
0.4375 0.0625 0.0625 2 2.03561E-06 kpt; spin; max resid(k); each
band:
2.30E-11 2.37E-11 2.76E-11 2.95E-11 3.17E-11 3.28E-11 2.82E-11 3.02E-11
9.67E-11 6.15E-10 1.01E-08 3.06E-09 4.96E-09 2.96E-09 8.25E-09 1.54E-08
4.81E-09 5.15E-09 3.43E-09 4.21E-09 2.25E-09 3.69E-08 2.04E-06 6.55E-08
0.1875 0.1875 0.0625 2 5.28480E-05 kpt; spin; max resid(k); each
band:
1.33E-11 1.85E-11 1.23E-11 1.80E-11 1.81E-11 2.34E-11 3.47E-11 5.70E-12
7.71E-12 4.08E-09 4.27E-10 4.44E-09 1.99E-09 1.71E-09 4.48E-09 2.10E-09
1.53E-09 1.88E-08 1.73E-09 4.17E-09 1.48E-09 6.16E-10 6.84E-09 5.28E-05
0.3125 0.1875 0.0625 2 1.54599E-06 kpt; spin; max resid(k); each
band:
2.16E-11 1.50E-11 2.87E-11 3.85E-11 2.63E-11 1.81E-11 3.77E-11 2.03E-11
4.01E-11 1.83E-09 9.26E-10 5.59E-09 2.19E-09 1.63E-09 2.24E-09 6.17E-09
3.45E-09 4.09E-09 1.25E-09 2.56E-09 2.30E-09 8.05E-10 4.06E-07 1.55E-06
0.4375 0.1875 0.0625 2 5.44723E-06 kpt; spin; max resid(k); each
band:
2.17E-11 1.96E-11 1.38E-11 1.45E-11 2.53E-11 3.50E-11 2.08E-11 1.98E-11
9.71E-11 5.59E-10 1.57E-09 1.95E-09 2.29E-09 3.08E-09 9.59E-09 3.67E-09
4.31E-09 1.86E-09 1.19E-09 5.27E-09 2.89E-09 1.02E-09 4.61E-07 5.45E-06
0.3125 0.3125 0.0625 2 2.19026E-05 kpt; spin; max resid(k); each
band:
1.67E-11 1.86E-11 2.48E-11 1.57E-11 1.61E-11 1.67E-11 1.97E-11 2.10E-11
4.83E-11 2.51E-09 2.96E-09 1.18E-09 2.89E-09 1.69E-09 5.76E-09 5.84E-09
4.25E-09 5.83E-09 1.69E-08 2.13E-09 2.70E-09 8.26E-10 4.58E-09 2.19E-05
0.4375 0.3125 0.0625 2 1.91808E-07 kpt; spin; max resid(k); each
band:
2.22E-11 1.55E-11 2.58E-11 2.97E-11 3.67E-11 2.70E-11 1.13E-11 2.24E-11
1.58E-09 1.37E-09 4.80E-09 1.42E-09 4.24E-10 1.84E-09 5.18E-09 5.01E-09
1.77E-09 2.66E-09 1.71E-09 9.88E-10 2.17E-09 1.92E-07 8.28E-10 9.83E-08
0.4375 0.4375 0.0625 2 1.48292E-06 kpt; spin; max resid(k); each
band:
1.72E-11 2.15E-11 1.65E-11 1.64E-11 1.08E-10 2.70E-11 2.08E-11 7.23E-12
1.05E-09 7.38E-09 1.92E-09 1.23E-09 1.16E-09 3.02E-10 1.48E-06 2.84E-09
1.08E-09 9.11E-10 1.29E-09 1.46E-09 1.91E-08 1.48E-09 4.05E-08 3.91E-09
0.0625 0.0625 0.1875 2 2.58918E-07 kpt; spin; max resid(k); each
band:
1.26E-11 5.50E-12 2.09E-11 7.53E-12 7.88E-12 2.72E-11 1.51E-11 3.72E-11
3.65E-12 3.28E-09 8.00E-11 7.70E-10 4.97E-10 2.58E-10 5.95E-10 4.27E-10
5.06E-10 1.16E-10 1.55E-10 4.94E-10 1.66E-10 2.16E-10 4.44E-08 2.59E-07
0.1875 0.0625 0.1875 2 6.15008E-04 kpt; spin; max resid(k); each
band:
2.30E-11 1.37E-11 7.93E-11 2.89E-11 3.63E-11 2.38E-11 2.08E-11 3.61E-11
5.65E-11 5.60E-08 8.15E-10 1.42E-08 8.68E-09 3.03E-09 5.73E-09 4.26E-10
1.21E-09 4.23E-09 2.26E-09 6.16E-09 1.20E-09 7.37E-10 3.21E-04 6.15E-04
0.3125 0.0625 0.1875 2 6.55888E-04 kpt; spin; max resid(k); each
band:
2.87E-11 1.92E-11 4.11E-11 3.10E-11 1.51E-11 3.51E-11 2.05E-11 3.13E-11
1.26E-10 2.70E-10 1.83E-09 1.45E-09 9.09E-09 2.02E-09 9.49E-10 2.84E-09
8.63E-08 2.44E-09 9.14E-10 2.24E-09 1.81E-09 1.07E-09 1.60E-08 6.56E-04
0.4375 0.0625 0.1875 2 2.70312E-06 kpt; spin; max resid(k); each
band:
2.07E-11 1.28E-11 2.08E-11 2.55E-11 1.94E-11 2.92E-11 3.84E-11 3.15E-11
1.04E-10 1.02E-09 5.39E-09 1.39E-09 6.97E-09 5.71E-09 7.87E-09 2.93E-08
7.76E-09 2.64E-09 1.95E-09 3.63E-09 2.20E-09 3.87E-09 2.93E-09 2.70E-06
0.1875 0.1875 0.1875 2 2.48469E-06 kpt; spin; max resid(k); each
band:
1.34E-11 1.84E-11 1.61E-11 5.63E-12 1.06E-11 5.56E-12 1.15E-12 4.20E-12
9.55E-12 1.02E-09 1.54E-10 1.01E-10 1.41E-10 3.69E-10 5.15E-10 2.98E-11
2.82E-10 1.42E-09 1.04E-09 8.26E-10 1.34E-09 2.17E-10 8.92E-09 2.48E-06
0.3125 0.1875 0.1875 2 1.00602E-01 kpt; spin; max resid(k); each
band:
1.21E-08 1.72E-11 3.43E-11 4.20E-11 2.45E-07 2.51E-11 7.38E-10 1.88E-09
1.91E-03 1.90E-09 1.93E-09 1.96E-03 6.86E-06 2.13E-09 1.31E-08 1.22E-07
1.41E-03 9.60E-05 3.38E-08 3.85E-09 3.21E-09 1.38E-09 1.01E-01 1.06E-02
0.4375 0.1875 0.1875 2 1.15929E-08 kpt; spin; max resid(k); each
band:
1.24E-11 1.59E-11 3.18E-11 1.87E-11 1.82E-11 1.85E-11 2.98E-11 9.10E-12
1.28E-10 5.00E-09 3.33E-09 1.39E-09 2.55E-09 1.29E-09 8.29E-09 5.71E-09
2.00E-09 1.16E-08 2.90E-09 3.05E-09 4.79E-09 2.06E-09 4.19E-09 1.89E-09
0.3125 0.3125 0.1875 2 7.38353E-07 kpt; spin; max resid(k); each
band:
1.34E-11 1.78E-11 2.22E-11 2.50E-11 3.75E-11 1.30E-11 4.69E-11 8.28E-12
7.31E-11 7.72E-09 2.03E-09 3.00E-10 6.21E-09 1.50E-09 1.11E-08 3.15E-09
1.75E-09 4.03E-09 6.79E-09 1.19E-09 5.89E-09 3.57E-09 5.00E-09 7.38E-07
0.4375 0.3125 0.1875 2 2.75458E-01 kpt; spin; max resid(k); each
band:
1.43E-08 2.36E-11 2.73E-11 3.76E-06 7.93E-11 2.39E-10 4.11E-11 2.32E-11
6.75E-02 7.15E-09 8.06E-04 6.72E-04 5.79E-07 2.20E-01 8.81E-05 9.62E-09
2.01E-06 1.07E-05 2.75E-01 1.05E-05 4.43E-02 9.82E-02 1.89E-01 8.22E-05
0.4375 0.4375 0.1875 2 1.50503E-01 kpt; spin; max resid(k); each
band:
6.56E-07 1.39E-11 1.51E-11 6.59E-11 4.36E-11 1.15E-05 5.25E-06 1.22E-03
2.47E-02 7.50E-07 6.25E-06 2.82E-02 6.30E-06 5.53E-09 8.90E-04 6.08E-03
3.54E-02 1.94E-02 1.92E-03 9.71E-08 2.36E-03 1.51E-01 7.97E-03 1.10E-01
0.0625 0.0625 0.3125 2 4.15120E-05 kpt; spin; max resid(k); each
band:
1.90E-11 6.33E-12 1.56E-11 1.13E-11 7.57E-12 2.71E-11 1.23E-11 2.93E-11
1.10E-11 1.50E-09 1.06E-10 1.69E-09 2.27E-09 1.52E-09 1.17E-09 1.99E-09
1.22E-09 1.08E-09 9.49E-10 8.03E-10 1.77E-10 1.75E-09 4.15E-05 2.15E-05
0.1875 0.0625 0.3125 2 3.53330E-04 kpt; spin; max resid(k); each
band:
9.69E-12 1.62E-11 2.92E-11 7.83E-12 1.19E-11 9.96E-12 5.67E-12 3.12E-11
3.23E-11 3.59E-09 1.94E-09 4.03E-09 1.95E-09 2.64E-09 1.92E-09 7.95E-10
2.76E-09 1.70E-09 1.04E-09 3.88E-09 1.08E-09 1.69E-09 7.97E-09 3.53E-04
0.3125 0.0625 0.3125 2 8.12984E-05 kpt; spin; max resid(k); each
band:
1.85E-11 1.63E-11 5.45E-11 2.37E-11 2.78E-11 7.18E-12 3.25E-11 1.13E-11
1.14E-10 1.25E-09 2.68E-09 1.60E-09 1.24E-09 3.14E-08 6.05E-07 8.96E-10
1.86E-09 1.90E-09 7.96E-07 2.11E-09 1.69E-09 2.38E-09 3.69E-09 8.13E-05
0.4375 0.0625 0.3125 2 1.00930E-07 kpt; spin; max resid(k); each
band:
1.50E-11 1.23E-11 3.15E-11 6.57E-11 2.02E-11 3.21E-11 1.81E-11 1.85E-11
8.78E-10 5.83E-10 3.05E-09 3.27E-09 6.44E-09 9.09E-09 3.64E-09 2.65E-09
5.22E-09 1.72E-09 3.01E-09 3.58E-09 2.25E-09 8.15E-09 6.06E-09 1.01E-07
0.1875 0.1875 0.3125 2 2.82417E-03 kpt; spin; max resid(k); each
band:
1.44E-11 1.72E-11 2.22E-11 7.61E-12 3.20E-11 2.55E-11 5.22E-12 7.69E-11
3.93E-11 2.25E-09 2.17E-10 4.36E-10 1.52E-05 1.93E-09 1.57E-09 5.39E-09
8.87E-09 5.79E-09 1.27E-09 2.17E-09 1.75E-09 1.47E-09 1.20E-07 2.82E-03
0.3125 0.1875 0.3125 2 1.00063E-07 kpt; spin; max resid(k); each
band:
1.47E-11 1.47E-11 5.05E-11 4.27E-11 2.58E-11 2.42E-11 3.76E-11 1.80E-11
1.08E-10 5.54E-10 3.08E-09 2.34E-09 4.22E-09 3.01E-09 8.56E-09 4.35E-09
5.77E-09 7.79E-09 4.85E-09 4.13E-09 2.15E-09 2.28E-09 2.08E-09 1.00E-07
0.4375 0.1875 0.3125 2 5.85918E-09 kpt; spin; max resid(k); each
band:
1.14E-11 1.13E-11 2.96E-11 4.36E-11 1.85E-11 2.63E-11 4.95E-11 1.22E-11
2.70E-10 4.96E-10 2.97E-09 1.35E-09 1.23E-09 1.16E-09 5.86E-09 3.54E-09
1.08E-09 2.50E-09 3.68E-09 3.91E-09 4.49E-09 5.64E-09 1.64E-09 2.05E-09
0.3125 0.3125 0.3125 2 2.36737E-04 kpt; spin; max resid(k); each
band:
4.98E-12 4.04E-11 5.53E-11 3.94E-11 5.32E-11 1.25E-11 3.29E-11 8.50E-11
1.53E-10 3.68E-09 4.16E-09 5.40E-10 3.81E-06 3.66E-09 5.67E-06 3.35E-09
7.88E-10 4.60E-07 1.76E-09 4.97E-08 2.37E-04 1.46E-09 3.66E-06 5.18E-06
0.4375 0.3125 0.3125 2 2.28148E-08 kpt; spin; max resid(k); each
band:
1.87E-11 1.69E-11 2.47E-11 2.74E-11 2.10E-11 2.13E-11 2.91E-11 2.47E-11
1.00E-09 5.90E-09 1.96E-09 1.69E-09 2.23E-09 1.85E-09 8.40E-09 6.68E-09
5.43E-09 1.52E-08 2.12E-09 3.01E-09 1.60E-08 8.27E-10 2.28E-08 1.09E-08
0.4375 0.4375 0.3125 2 5.22955E-05 kpt; spin; max resid(k); each
band:
1.59E-11 1.07E-11 3.07E-11 2.08E-11 3.68E-11 2.95E-11 1.31E-11 3.58E-11
2.39E-09 3.14E-09 2.85E-10 8.67E-10 1.19E-09 3.79E-10 2.76E-09 1.21E-09
8.42E-10 1.21E-09 8.37E-10 4.23E-10 4.16E-09 2.24E-08 1.31E-08 5.23E-05
0.0625 0.0625 0.4375 2 5.48009E-08 kpt; spin; max resid(k); each
band:
1.92E-11 1.37E-11 3.38E-11 3.05E-11 1.52E-11 2.37E-11 6.28E-12 2.33E-11
1.32E-10 3.65E-10 3.52E-10 3.57E-10 1.50E-09 2.02E-09 1.78E-09 7.29E-09
2.70E-09 1.49E-09 1.38E-09 3.09E-09 2.87E-09 7.66E-09 5.48E-08 1.63E-08
0.1875 0.0625 0.4375 2 9.18636E-09 kpt; spin; max resid(k); each
band:
1.38E-11 1.10E-11 3.21E-11 3.15E-11 1.12E-11 1.21E-11 4.41E-11 1.91E-11
1.33E-10 3.77E-10 7.52E-10 7.76E-10 1.41E-09 1.97E-09 9.19E-09 2.07E-09
4.41E-09 4.84E-09 2.71E-09 1.97E-09 4.43E-09 3.84E-09 4.53E-09 5.83E-09
0.3125 0.0625 0.4375 2 8.08084E-09 kpt; spin; max resid(k); each
band:
1.26E-11 1.61E-11 5.84E-11 4.83E-11 2.28E-11 2.13E-11 2.61E-11 2.04E-11
2.25E-10 1.81E-09 2.83E-09 5.65E-09 8.05E-09 1.71E-09 6.96E-09 4.37E-09
6.21E-09 4.96E-09 3.11E-09 4.56E-09 2.64E-09 1.77E-09 4.75E-09 8.08E-09
0.4375 0.0625 0.4375 2 1.08328E-08 kpt; spin; max resid(k); each
band:
1.55E-11 9.39E-12 3.05E-11 3.61E-11 1.75E-11 2.91E-11 1.49E-11 1.60E-11
7.04E-10 4.01E-10 9.01E-09 1.08E-08 1.07E-09 3.89E-10 6.45E-09 6.75E-09
3.25E-09 3.23E-09 3.46E-09 1.29E-09 1.61E-09 3.52E-09 4.54E-09 6.24E-10
0.1875 0.1875 0.4375 2 1.27218E-08 kpt; spin; max resid(k); each
band:
1.58E-11 1.34E-11 1.90E-11 3.84E-11 1.69E-11 1.02E-11 1.05E-11 2.34E-11
2.06E-10 5.91E-10 2.93E-10 1.42E-09 4.59E-09 3.71E-09 5.32E-09 6.78E-09
8.92E-09 1.27E-08 3.54E-09 3.79E-09 1.32E-09 2.26E-09 1.01E-09 4.97E-09
0.3125 0.1875 0.4375 2 7.94872E-09 kpt; spin; max resid(k); each
band:
1.95E-11 8.63E-12 4.95E-11 4.84E-11 1.10E-11 1.68E-11 4.60E-11 1.66E-11
4.67E-10 9.49E-10 1.00E-09 1.89E-09 4.20E-09 4.19E-09 4.19E-09 3.24E-09
7.95E-09 3.84E-09 2.42E-09 3.14E-09 2.10E-09 1.24E-09 2.13E-09 3.90E-09
0.4375 0.1875 0.4375 2 1.15091E-03 kpt; spin; max resid(k); each
band:
1.49E-11 2.66E-10 4.32E-11 4.43E-11 7.26E-11 1.29E-11 1.21E-09 9.62E-12
8.59E-10 1.62E-06 2.25E-09 4.80E-07 1.08E-09 2.06E-09 2.29E-04 2.63E-08
4.77E-09 7.40E-06 2.20E-09 6.05E-09 1.15E-03 3.96E-09 5.55E-09 4.91E-07
0.3125 0.3125 0.4375 2 1.92392E-08 kpt; spin; max resid(k); each
band:
1.95E-11 7.95E-12 4.08E-11 3.64E-11 1.14E-11 1.19E-11 2.16E-11 3.70E-11
1.31E-09 8.98E-10 1.64E-09 6.42E-10 7.47E-09 4.94E-09 7.39E-09 6.42E-09
1.86E-09 4.86E-09 5.83E-09 7.20E-09 4.06E-10 3.94E-10 1.92E-08 4.47E-10
0.4375 0.3125 0.4375 2 1.25580E-02 kpt; spin; max resid(k); each
band:
1.94E-11 6.14E-10 4.94E-11 2.43E-10 1.15E-10 2.29E-11 3.73E-11 1.45E-10
7.10E-10 2.39E-06 5.43E-05 6.10E-09 2.05E-09 2.26E-04 2.53E-05 2.12E-07
1.33E-04 1.26E-02 8.00E-09 5.11E-03 1.79E-04 5.68E-08 6.96E-04 1.32E-04
0.4375 0.4375 0.4375 2 1.33175E-04 kpt; spin; max resid(k); each
band:
2.61E-11 1.62E-11 4.33E-11 4.88E-12 1.36E-11 8.79E-12 2.26E-11 2.10E-11
1.89E-09 1.23E-09 3.85E-10 1.08E-09 4.21E-10 2.10E-10 9.25E-10 1.18E-09
5.89E-10 1.80E-10 7.35E-07 1.88E-07 7.12E-07 2.56E-07 1.33E-04 5.75E-05
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) = 0.28907 Average Vxc (hartree)=
-0.49490
Magnetisation (Bohr magneton)= 5.19790170E+00
Total spin up = 1.85989508E+01 Total spin down = 1.34010492E+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)
-2.86373 -2.86078 -1.67914 -1.67821 -1.67781 -1.67206 -1.67158
-1.67144
0.01814 0.13402 0.13838 0.20010 0.20349 0.21203 0.23816
0.24732
0.26520 0.27261 0.27604 0.55440 0.62784 0.63675 0.80335
0.86295
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)
-2.86346 -2.86096 -1.67884 -1.67810 -1.67709 -1.67327 -1.67200
-1.67176
0.03948 0.14267 0.14616 0.19755 0.20506 0.21648 0.23638
0.24703
0.24791 0.25866 0.27410 0.52329 0.59307 0.66691 0.81650
0.90822
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)
-2.86299 -2.86132 -1.67856 -1.67713 -1.67607 -1.67495 -1.67295
-1.67250
0.07836 0.15528 0.15836 0.19741 0.20463 0.22458 0.22749
0.22828
0.23997 0.25533 0.26568 0.41374 0.65479 0.72545 0.83973
0.90270
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)
-2.86241 -2.86182 -1.67791 -1.67666 -1.67575 -1.67486 -1.67427
-1.67360
0.12333 0.15229 0.17745 0.19498 0.20481 0.21359 0.21810
0.22495
0.23991 0.25334 0.27514 0.32589 0.73079 0.79868 0.81404
0.88034
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)
-2.86323 -2.86111 -1.67899 -1.67816 -1.67599 -1.67467 -1.67236
-1.67167
0.05945 0.14811 0.15564 0.18921 0.20364 0.22727 0.22770
0.24219
0.24364 0.24973 0.27811 0.52829 0.57801 0.62568 0.83110
0.94410
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)
-2.86282 -2.86140 -1.67931 -1.67717 -1.67644 -1.67483 -1.67326
-1.67198
0.09415 0.15443 0.16976 0.18449 0.20170 0.20802 0.23635
0.23771
0.24376 0.25222 0.27557 0.43215 0.61294 0.67906 0.84473
0.85267
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)
-2.86232 -2.86182 -1.67904 -1.67806 -1.67586 -1.67449 -1.67369
-1.67269
0.12974 0.15073 0.18232 0.18483 0.19660 0.19838 0.23403
0.23476
0.25534 0.26663 0.27807 0.33956 0.67723 0.74948 0.75491
0.83146
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 0.99999 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)
-2.86253 -2.86158 -1.68009 -1.67821 -1.67652 -1.67386 -1.67368
-1.67182
0.11579 0.14859 0.17495 0.18953 0.19023 0.21263 0.23697
0.24649
0.24833 0.26183 0.28069 0.42739 0.54691 0.72200 0.74009
0.87043
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 0.99985 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)
-2.86218 -2.86185 -1.68025 -1.67959 -1.67561 -1.67467 -1.67274
-1.67209
0.13053 0.14013 0.17208 0.17700 0.21039 0.22294 0.24255
0.24743
0.26297 0.27709 0.28949 0.35568 0.57899 0.64951 0.78161
0.85292
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 0.39076 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)
-2.86203 -2.86191 -1.68086 -1.68063 -1.67525 -1.67492 -1.67214
-1.67193
0.12888 0.13166 0.16545 0.16720 0.23809 0.24895 0.25057
0.25334
0.26631 0.27882 0.31274 0.34833 0.53612 0.56941 0.82671
0.86770
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 0.99998 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)
-2.86349 -2.86099 -1.67910 -1.67770 -1.67709 -1.67314 -1.67207
-1.67163
0.03687 0.14030 0.14537 0.20099 0.20198 0.21973 0.23141
0.24803
0.25073 0.26420 0.27156 0.46473 0.65818 0.66717 0.87216
0.88620
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)
-2.86326 -2.86114 -1.67944 -1.67745 -1.67605 -1.67467 -1.67239
-1.67146
0.05697 0.14812 0.15283 0.19547 0.19885 0.23001 0.23085
0.23524
0.24606 0.25241 0.27540 0.48774 0.56076 0.69290 0.89321
0.90350
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)
-2.86285 -2.86143 -1.67965 -1.67657 -1.67654 -1.67488 -1.67315
-1.67181
0.09201 0.15507 0.16685 0.19287 0.19722 0.21348 0.23121
0.23618
0.24368 0.25211 0.27332 0.42615 0.56296 0.74570 0.79853
0.91734
occupation numbers for kpt# 13
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# 14, nband= 24, wtk= 0.03125, kpt= 0.4375 0.0625 0.1875 (reduced
coord)
-2.86234 -2.86185 -1.67931 -1.67823 -1.67540 -1.67420 -1.67369
-1.67260
0.12819 0.15012 0.18179 0.19138 0.19922 0.20378 0.22684
0.22811
0.25498 0.26520 0.27636 0.33589 0.62677 0.70579 0.81408
0.89190
occupation numbers for kpt# 14
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# 15, nband= 24, wtk= 0.01563, kpt= 0.1875 0.1875 0.1875 (reduced
coord)
-2.86305 -2.86126 -1.67889 -1.67842 -1.67586 -1.67492 -1.67223
-1.67199
0.07626 0.15590 0.15986 0.18783 0.19433 0.20908 0.23993
0.24156
0.24696 0.25935 0.26669 0.51639 0.55624 0.60795 0.90262
0.92196
occupation numbers for kpt# 15
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# 16, nband= 24, wtk= 0.03125, kpt= 0.3125 0.1875 0.1875 (reduced
coord)
-2.86270 -2.86150 -1.67929 -1.67757 -1.67738 -1.67391 -1.67310
-1.67214
0.10877 0.16455 0.16794 0.18377 0.19015 0.19532 0.23791
0.24480
0.25031 0.26407 0.26830 0.45207 0.57407 0.63537 0.83274
0.88809
occupation numbers for kpt# 16
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# 17, nband= 24, wtk= 0.03125, kpt= 0.4375 0.1875 0.1875 (reduced
coord)
-2.86227 -2.86184 -1.67936 -1.67870 -1.67608 -1.67451 -1.67307
-1.67247
0.13841 0.15696 0.17417 0.18082 0.19457 0.19845 0.23421
0.23539
0.25779 0.26423 0.29660 0.35989 0.63910 0.69481 0.71766
0.77213
occupation numbers for kpt# 17
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 0.00036 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 18, nband= 24, wtk= 0.01563, kpt= 0.3125 0.3125 0.1875 (reduced
coord)
-2.86244 -2.86164 -1.67944 -1.67854 -1.67737 -1.67358 -1.67314
-1.67243
0.13082 0.15833 0.17419 0.18068 0.18857 0.19380 0.24365
0.24600
0.24821 0.26822 0.28925 0.46057 0.54738 0.62336 0.75096
0.82801
occupation numbers for kpt# 18
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 0.45260 0.00000 0.00000 0.00000 0.00000
0.00000
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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kpt# 6, nband= 24, wtk= 0.03125, kpt= 0.3125 0.1875 0.0625 (reduced
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occupation numbers for kpt# 6
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kpt# 7, nband= 24, wtk= 0.03125, kpt= 0.4375 0.1875 0.0625 (reduced
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occupation numbers for kpt# 7
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kpt# 8, nband= 24, wtk= 0.01563, kpt= 0.3125 0.3125 0.0625 (reduced
coord)
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occupation numbers for kpt# 8
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kpt# 9, nband= 24, wtk= 0.03125, kpt= 0.4375 0.3125 0.0625 (reduced
coord)
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occupation numbers for kpt# 9
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kpt# 10, nband= 24, wtk= 0.01563, kpt= 0.4375 0.4375 0.0625 (reduced
coord)
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occupation numbers for kpt# 10
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kpt# 11, nband= 24, wtk= 0.01563, kpt= 0.0625 0.0625 0.1875 (reduced
coord)
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occupation numbers for kpt# 11
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kpt# 12, nband= 24, wtk= 0.03125, kpt= 0.1875 0.0625 0.1875 (reduced
coord)
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occupation numbers for kpt# 12
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kpt# 13, nband= 24, wtk= 0.03125, kpt= 0.3125 0.0625 0.1875 (reduced
coord)
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occupation numbers for kpt# 13
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kpt# 14, nband= 24, wtk= 0.03125, kpt= 0.4375 0.0625 0.1875 (reduced
coord)
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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
coord)
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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
coord)
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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
coord)
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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
coord)
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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
coord)
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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
coord)
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0.36644 0.37153 0.42798 0.44896 0.59918 0.69465 0.76757
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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
coord)
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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
coord)
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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
coord)
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0.35408 0.35824 0.37870 0.45149 0.57566 0.73888 0.81043
0.96076
occupation numbers for kpt# 23
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kpt# 24, nband= 24, wtk= 0.03125, kpt= 0.4375 0.0625 0.3125 (reduced
coord)
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0.33496
0.36335 0.37446 0.37503 0.40757 0.59448 0.65515 0.86543
0.92297
occupation numbers for kpt# 24
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1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
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0.00000
kpt# 25, nband= 24, wtk= 0.01563, kpt= 0.1875 0.1875 0.3125 (reduced
coord)
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0.34710
0.34955 0.35862 0.36088 0.47481 0.64317 0.67449 0.84136
0.86948
occupation numbers for kpt# 25
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kpt# 26, nband= 24, wtk= 0.03125, kpt= 0.3125 0.1875 0.3125 (reduced
coord)
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0.15172 0.22679 0.24903 0.25989 0.26400 0.26491 0.34097
0.34339
0.35381 0.36282 0.37921 0.49144 0.57806 0.69852 0.75023
0.87148
occupation numbers for kpt# 26
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kpt# 27, nband= 24, wtk= 0.03125, kpt= 0.4375 0.1875 0.3125 (reduced
coord)
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0.34076
0.36171 0.36468 0.40349 0.44556 0.59982 0.66438 0.75139
0.82076
occupation numbers for kpt# 27
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kpt# 28, nband= 24, wtk= 0.01563, kpt= 0.3125 0.3125 0.3125 (reduced
coord)
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0.35249
0.35284 0.35685 0.40628 0.54449 0.55851 0.63537 0.76703
0.77992
occupation numbers for kpt# 28
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kpt# 29, nband= 24, wtk= 0.03125, kpt= 0.4375 0.3125 0.3125 (reduced
coord)
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0.20898 0.22567 0.24398 0.24598 0.25636 0.26075 0.34900
0.35049
0.36076 0.36166 0.43841 0.48868 0.61168 0.66103 0.68609
0.72441
occupation numbers for kpt# 29
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1.00000
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0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 30, nband= 24, wtk= 0.01563, kpt= 0.4375 0.4375 0.3125 (reduced
coord)
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0.21992 0.22349 0.24159 0.24184 0.26241 0.26587 0.35567
0.35663
0.36122 0.36187 0.47470 0.50706 0.59817 0.63978 0.66954
0.72608
occupation numbers for kpt# 30
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1.00000
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0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 31, nband= 24, wtk= 0.01563, kpt= 0.0625 0.0625 0.4375 (reduced
coord)
-2.74962 -2.74897 -1.56774 -1.56614 -1.56513 -1.56421 -1.56364
-1.56279
0.12972 0.17665 0.25712 0.27834 0.29738 0.30809 0.31061
0.32053
0.33896 0.35193 0.36049 0.37665 0.80719 0.81663 0.87387
0.89429
occupation numbers for kpt# 31
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1.00000
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0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 32, nband= 24, wtk= 0.03125, kpt= 0.1875 0.0625 0.4375 (reduced
coord)
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0.14475 0.18705 0.25509 0.26916 0.28249 0.29002 0.32511
0.32574
0.35217 0.36272 0.36431 0.39139 0.69845 0.76464 0.82912
0.89680
occupation numbers for kpt# 32
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
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0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 33, nband= 24, wtk= 0.03125, kpt= 0.3125 0.0625 0.4375 (reduced
coord)
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-1.56087
0.16636 0.19410 0.26632 0.26697 0.27320 0.27429 0.33133
0.33747
0.35689 0.37195 0.37644 0.40253 0.60862 0.66530 0.85928
0.91360
occupation numbers for kpt# 33
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# 34, nband= 24, wtk= 0.03125, kpt= 0.4375 0.0625 0.4375 (reduced
coord)
-2.74919 -2.74906 -1.57150 -1.57122 -1.56437 -1.56406 -1.56093
-1.56065
0.18203 0.19059 0.26061 0.26232 0.29053 0.29249 0.33790
0.33989
0.35830 0.36844 0.38752 0.39722 0.57108 0.59563 0.89556
0.91987
occupation numbers for kpt# 34
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
1.00000 1.00000 1.00000 1.00000 0.17782 0.02668 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 35, nband= 24, wtk= 0.01563, kpt= 0.1875 0.1875 0.4375 (reduced
coord)
-2.74943 -2.74896 -1.56947 -1.56863 -1.56571 -1.56406 -1.56215
-1.56140
0.16048 0.19931 0.25074 0.25951 0.27520 0.27730 0.33385
0.33626
0.35078 0.35341 0.38318 0.41702 0.70217 0.72327 0.76809
0.78782
occupation numbers for kpt# 35
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# 36, nband= 24, wtk= 0.03125, kpt= 0.3125 0.1875 0.4375 (reduced
coord)
-2.74928 -2.74897 -1.57011 -1.56968 -1.56567 -1.56428 -1.56166
-1.56134
0.18310 0.20861 0.25615 0.25706 0.26505 0.26524 0.34092
0.34297
0.35270 0.35692 0.40443 0.44011 0.61614 0.67550 0.74420
0.80542
occupation numbers for kpt# 36
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# 37, nband= 24, wtk= 0.03125, kpt= 0.4375 0.1875 0.4375 (reduced
coord)
-2.74914 -2.74903 -1.57062 -1.57050 -1.56508 -1.56454 -1.56148
-1.56142
0.19800 0.20536 0.25527 0.25574 0.27190 0.27376 0.34303
0.34417
0.35856 0.36055 0.42477 0.44402 0.57283 0.60090 0.79155
0.83753
occupation numbers for kpt# 37
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# 38, nband= 24, wtk= 0.01563, kpt= 0.3125 0.3125 0.4375 (reduced
coord)
-2.74917 -2.74896 -1.56941 -1.56921 -1.56655 -1.56468 -1.56220
-1.56198
0.20868 0.22648 0.24799 0.24897 0.25468 0.25498 0.35102
0.35166
0.35197 0.35242 0.43763 0.48095 0.62006 0.66330 0.68986
0.71502
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)
-2.74905 -2.74898 -1.56926 -1.56903 -1.56613 -1.56510 -1.56286
-1.56257
0.22327 0.22717 0.24756 0.24778 0.25336 0.25713 0.35060
0.35117
0.35928 0.36152 0.47352 0.50603 0.57811 0.61805 0.69460
0.74555
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)
-2.74898 -2.74895 -1.56802 -1.56714 -1.56695 -1.56512 -1.56471
-1.56394
0.23761 0.23926 0.24377 0.24420 0.24742 0.25144 0.35512
0.35540
0.36139 0.36144 0.52485 0.57368 0.57694 0.63837 0.64741
0.66175
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= 1.8680E+00 at reduced coord. 0.0000 0.0000 0.0000
,Next maximum= 1.8552E+00 at reduced coord. 0.5000 0.5000 0.5185
, Minimum= 2.7928E-02 at reduced coord. 0.5000 0.5000 0.0000
,Next minimum= 2.7947E-02 at reduced coord. 0.5000 0.4583 0.0000
Spin up density [el/Bohr^3]
, Maximum= 1.1007E+00 at reduced coord. 0.0000 0.0000 0.0000
,Next maximum= 1.0929E+00 at reduced coord. 0.5000 0.5000 0.5185
, Minimum= 1.2441E-02 at reduced coord. 0.5000 0.4167 0.0000
,Next minimum= 1.2441E-02 at reduced coord. 0.4167 0.5000 0.0000
Spin down density [el/Bohr^3]
, Maximum= 7.6730E-01 at reduced coord. 0.0000 0.0000 0.0000
,Next maximum= 7.6234E-01 at reduced coord. 0.5000 0.5000 0.5185
, Minimum= 1.5460E-02 at reduced coord. 0.0000 0.0000 0.4815
,Next minimum= 1.5460E-02 at reduced coord. 0.0000 0.0000 0.5185
Magnetization (spin up - spin down) [el/Bohr^3]
, Maximum= 3.3342E-01 at reduced coord. 0.0000 0.0000 0.0000
,Next maximum= 3.3053E-01 at reduced coord. 0.5000 0.5000 0.5185
, Minimum= -3.7297E-03 at reduced coord. 0.5000 0.0000 0.2593
,Next minimum= -3.7297E-03 at reduced coord. 0.0000 0.5000 0.2593
Relative magnetization (=zeta, between -1 and 1)
, Maximum= 2.4335E-01 at reduced coord. 0.5000 0.5000 0.7778
,Next maximum= 2.4335E-01 at reduced coord. 0.5000 0.5000 0.2222
, Minimum= -1.2163E-01 at reduced coord. 0.5000 0.2917 0.0000
,Next minimum= -1.2163E-01 at reduced coord. 0.2917 0.5000 0.0000

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

Kinetic energy = 1.65689501555296E+01
Hartree energy = 3.85302609642010E+01
XC energy = -2.19253201272074E+01
Ewald energy = -1.66254964729524E+02
PspCore energy = 1.34065863885880E+01
Loc. psp. energy= -1.13340096743041E+02
Spherical terms = -1.51132123287594E+01
>>>>> Internal E= -2.48127796420213E+02

-kT*entropy = -1.96614154102723E-04
>>>>>>>>> Etotal= -2.48127993034367E+02

"Double-counting" decomposition of free energy:
Band energy = -2.72293350952518E+01
Ewald energy = -1.66254964729524E+02
PspCore energy = 1.34065863885880E+01
Dble-C XC-energy= -3.18414081161250E+01
Spherical terms = -3.62110690185482E+01
>>>>> Internal E= -2.48130190570861E+02

-kT*entropy = -1.96614154102723E-04
>>>> Etotal (DC)= -2.48130387185015E+02

>Total energy in eV = -6.75190606486956E+03
>Total DC energy in eV = -6.75197121302186E+03
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.62692631E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.62692631E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.76855176E-04 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -1.8840E+00
GPa]
- sigma(1 1)= 2.24391881E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.24391881E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.20325803E+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
chkexit 2
diemac 1.00000000E+05
diemix 8.00000000E-01
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -2.4812799303E+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
iprcch 0
iscf 4
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 5
natom 2
npband 4
npkpt 4
nband 24
ngfft 20 20 24
ngfftdg 24 24 27
nkpt 40
nloalg 4
nspden 2
nsppol 2
nstep 60
nsym 32
ntypat 1
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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 2.25000000E+01 Hartree
pawovlp -1.0000000000E+00
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 7.6269263141E-06 7.6269263141E-06 1.7685517561E-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= 119.9 wall= 119.9

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

Calculation completed.
.Delivered 4 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1919.0 wall= 1919.0

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