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{SPAM?} Question about running bug in PAW method


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  • From: "张�s" <zhangting1980323@gmail.com>
  • To: forum@abinit.org
  • Subject: {SPAM?} Question about running bug in PAW method
  • Date: Thu, 31 Aug 2006 16:00:29 +0800
  • Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:to:subject:mime-version:content-type; b=QjYCWeC/iqoV9RW4TMEWGFgNb5kH/ATLIYA1fbyCIvNj3miVFaMOHiTXIIP5sOfA1d8imld7MoNjr8phZgDZobZ0VmUe8FykG3WSSqJ/1uchDlQ2nQVSDNuVZBNFkk17eDDVCREKzedTku/VGZLVzz9ihKTTjfwrh9ql37QFckc=
Dear ABINIT users:
 
      I'm trying the PAW method to calculate a simple single point energy task, but the code got interrupted by a bug:
-----------------------------------------------------------------------------------------------------------
 mkeuler: BUG -
  error in rot !
  Action : contact ABINIT group.

 Delivered    2 WARNINGs and   1 COMMENTs to log file.

 leave_new : decision taken to exit ...
-----------------------------------------------------------------------------------------------------------

   What happened? The examples in Tutorials run quite ok by abinis, but my job fails. In the attachment are the input file, the .files file, and the log.Thanks!

Attachment: ecut.in
Description: Binary data

Attachment: ecut.files
Description: Binary data

ABINIT

Give name for formatted input file:
ecut.in
Give name for formatted output file:
ecut.out
Give root name for generic input files:
ecuti
Give root name for generic output files:
ecuto
Give root name for generic temporary files:
ecut

Version 4.6.5 of ABINIT
(sequential version, prepared for a P6/Linux computer)

Copyright (C) 1998-2005 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).

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

Starting date : Thu 31 Aug 2006.

- input file -> ecut.in
- output file -> ecut.out
- root for input files -> ecuti
- root for output files -> ecuto

instrng : 85 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is C.abinit.paw
read the values zionpsp= 4.0 , pspcod= 7 , lmax= 1

iofn2 : deduce mpsang = 2, n1xccc = 1.

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

symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 6, is more symmetric
than the real one, iholohedry= 3, obtained by taking into
account the atomic positions.
symspgr : the symmetry operation no. 1 is the identity
symspgr : the symmetry operation no. 2 is an inversion
symplanes : the symmetry operation no. 3 is an a,b, or c plane
symaxes : the symmetry operation no. 4 is a 2-axis
symaxes : the symmetry operation no. 5 is a 2_1-axis
symplanes : the symmetry operation no. 6 is a mirror plane
symplanes : the symmetry operation no. 7 is a mirror plane
symaxes : the symmetry operation no. 8 is a 2-axis
symspgr : spgroup= 51 Pm m a (=D2h^5)
getkgrid : length of smallest supercell vector (bohr)= 4.629560E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 62 and mkmem = 62, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 62 and mkqmem = 62, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 62 and mk1mem = 62, ground state wf handled in
core.

Symmetries : space group Pm m a (# 51); Bravais oP (primitive ortho.)
getkgrid : length of smallest supercell vector (bohr)= 4.629560E+01
Simple Lattice Grid
symkpt : found identity, with number 1

inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 4
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00

getng is called for the coarse grid:
For input ecut= 1.000000E+01 best grid ngfft= 15 15 36
max ecut= 1.007023E+01
getng: value of mgfft= 36 and nfft= 8100
getng: values of ngfft(4),ngfft(5),ngfft(6) 15 15 36
getmpw: optimal value of mpw= 372

getng is called for the fine grid:
For input ecut= 2.000000E+01 best grid ngfft= 20 20 54
max ecut= 2.265801E+01
getng: value of mgfft= 54 and nfft= 21600
getng: values of ngfft(4),ngfft(5),ngfft(6) 21 21 54

iofn2 : deduce lmnmax = 8, lnmax = 4,
lmnmaxso= 8, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 ixc =
1
lmnmax = 8 lnmax = 4 mband = 12 mffmem =
1
P mgfft = 36 mkmem = 62 mpssoang= 2 mpw =
372
mqgrid = 1201 natom = 4 nfft = 8100 nkpt =
62
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 1 ntypat = 1 occopt =
4
================================================================================
P This job should need less than 9.175 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 4.225 Mbytes ; DEN or POT disk file : 0.064 Mbytes.
WARNING: You are using PAW formalism;
Above estimations do not take PAW
specific data into account !
================================================================================

Biggest array : cg(disk), with 4.2251 MBytes.
memana : allocated an array of 4.225 Mbytes, for testing purposes.
memana : allocated 9.175 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 4.6295600000E+00 4.6295600000E+00 1.2600500000E+01 Bohr
amu 1.20110000E+01
ecut 1.00000000E+01 Hartree
iscf 17
kpt 0.00000000E+00 0.00000000E+00 1.25000000E-01
1.00000000E-01 0.00000000E+00 1.25000000E-01
2.00000000E-01 0.00000000E+00 1.25000000E-01
3.00000000E-01 0.00000000E+00 1.25000000E-01
4.00000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
1.00000000E-01 1.00000000E-01 1.25000000E-01
2.00000000E-01 1.00000000E-01 1.25000000E-01
3.00000000E-01 1.00000000E-01 1.25000000E-01
4.00000000E-01 1.00000000E-01 1.25000000E-01
5.00000000E-01 1.00000000E-01 1.25000000E-01
-4.00000000E-01 1.00000000E-01 1.25000000E-01
-3.00000000E-01 1.00000000E-01 1.25000000E-01
-2.00000000E-01 1.00000000E-01 1.25000000E-01
-1.00000000E-01 1.00000000E-01 1.25000000E-01
2.00000000E-01 2.00000000E-01 1.25000000E-01
3.00000000E-01 2.00000000E-01 1.25000000E-01
4.00000000E-01 2.00000000E-01 1.25000000E-01
5.00000000E-01 2.00000000E-01 1.25000000E-01
-4.00000000E-01 2.00000000E-01 1.25000000E-01
-3.00000000E-01 2.00000000E-01 1.25000000E-01
-2.00000000E-01 2.00000000E-01 1.25000000E-01
3.00000000E-01 3.00000000E-01 1.25000000E-01
4.00000000E-01 3.00000000E-01 1.25000000E-01
5.00000000E-01 3.00000000E-01 1.25000000E-01
-4.00000000E-01 3.00000000E-01 1.25000000E-01
-3.00000000E-01 3.00000000E-01 1.25000000E-01
4.00000000E-01 4.00000000E-01 1.25000000E-01
5.00000000E-01 4.00000000E-01 1.25000000E-01
-4.00000000E-01 4.00000000E-01 1.25000000E-01
5.00000000E-01 5.00000000E-01 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
1.00000000E-01 0.00000000E+00 3.75000000E-01
2.00000000E-01 0.00000000E+00 3.75000000E-01
3.00000000E-01 0.00000000E+00 3.75000000E-01
4.00000000E-01 0.00000000E+00 3.75000000E-01
5.00000000E-01 0.00000000E+00 3.75000000E-01
1.00000000E-01 1.00000000E-01 3.75000000E-01
2.00000000E-01 1.00000000E-01 3.75000000E-01
3.00000000E-01 1.00000000E-01 3.75000000E-01
4.00000000E-01 1.00000000E-01 3.75000000E-01
5.00000000E-01 1.00000000E-01 3.75000000E-01
-4.00000000E-01 1.00000000E-01 3.75000000E-01
-3.00000000E-01 1.00000000E-01 3.75000000E-01
-2.00000000E-01 1.00000000E-01 3.75000000E-01
-1.00000000E-01 1.00000000E-01 3.75000000E-01
2.00000000E-01 2.00000000E-01 3.75000000E-01
3.00000000E-01 2.00000000E-01 3.75000000E-01
4.00000000E-01 2.00000000E-01 3.75000000E-01
5.00000000E-01 2.00000000E-01 3.75000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 4.62956000E+01
kptopt 1
kptrlatt 10 0 0 0 10 0 0 0 4
P mkmem 62
natom 4
nband 12
ngfft 15 15 36
ngfftdg 20 20 54
nkpt 62
nstep 100
nsym 8
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 4
pawecutdg 2.00000000E+01 Hartree
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540400E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 51
symrel 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
-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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
toldfe 5.00000000E-08 Hartree
tsmear 5.00000000E-03 Hartree
typat 1 1 1 1
useylm 1
wtk 0.00500 0.02000 0.02000 0.02000 0.02000 0.01000
0.01000 0.02000 0.02000 0.02000 0.02000 0.02000
0.02000 0.02000 0.01000 0.01000 0.02000 0.02000
0.02000 0.02000 0.02000 0.01000 0.01000 0.02000
0.02000 0.02000 0.01000 0.01000 0.02000 0.01000
0.00500 0.00500 0.02000 0.02000 0.02000 0.02000
0.01000 0.01000 0.02000 0.02000 0.02000 0.02000
0.02000 0.02000 0.02000 0.01000 0.01000 0.02000
0.02000 0.02000
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 1.6669743612E+00
3.7241486538E-04 1.4142109591E+00 1.6669743612E+00
0.0000000000E+00 0.0000000000E+00 5.0009230835E+00
1.2245564092E+00 7.0742800028E-01 5.0009230835E+00
xcart 0.0000000000E+00 0.0000000000E+00 3.1501250000E+00
7.0376210044E-04 2.6724713957E+00 3.1501250000E+00
0.0000000000E+00 0.0000000000E+00 9.4503750000E+00
2.3140762379E+00 1.3368451737E+00 9.4503750000E+00
xred 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01
3.3343467660E-01 6.6656532340E-01 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 7.5000000000E-01
6.6656532340E-01 3.3343467660E-01 7.5000000000E-01
znucl 6.00000

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

chkinp: machine precision is 2.2204460492503131E-16

chkinp: Checking input parameters for consistency.

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


iofn2 : deduce lmnmax = 8, lnmax = 4,
lmnmaxso= 8, lnmaxso= 4.
Unit cell volume ucvol= 2.3388256E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees

Coarse grid specifications (used for wave-functions):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 36
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00701

Fine grid specifications (used for densities):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 54
ecut(hartree)= 20.000 => boxcut(ratio)= 2.12876
- pspatm: opening atomic psp file C.abinit.paw
Paw atomic data for element C - Generated by AtomPAW (N. Holzwarth)
6.00000 4.00000 20050812 znucl, zion, pspdat
7 7 1 0 350 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well

pspatm: WARNING -
Pseudopotential file pspxc= 7,
not equal to input ixc= 1.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.

Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.31000000
4 radial meshes are used:
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.67230E-05 BB= 0.35000E-01
- mesh 2: r(i)=step*(i-1), size= 619 , step= 0.25000E-02
- mesh 3: r(i)=AA*exp(BB*(i-2)), size= 365 , AA= 0.67230E-05 BB= 0.35000E-01
- mesh 4: r(i)=AA*exp(BB*(i-2)), size= 408 , AA= 0.67230E-05 BB= 0.35000E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
pspatm: atomic psp has been read and splines computed

2.59729724E+02 ecore*ucvol(ha*bohr**3)
wfconv: 12 bands initialized randomly with npw= 372, for ikpt= 1
wfconv: 12 bands initialized randomly with npw= 363, for ikpt= 2
wfconv: 12 bands initialized randomly with npw= 354, for ikpt= 3
wfconv: 12 bands initialized randomly with npw= 345, for ikpt= 4
wfconv: 12 bands initialized randomly with npw= 349, for ikpt= 5
wfconv: 12 bands initialized randomly with npw= 354, for ikpt= 6
wfconv: 12 bands initialized randomly with npw= 358, for ikpt= 7
wfconv: 12 bands initialized randomly with npw= 353, for ikpt= 8
wfconv: 12 bands initialized randomly with npw= 355, for ikpt= 9
wfconv: 12 bands initialized randomly with npw= 348, for ikpt= 10
wfconv: 12 bands initialized randomly with npw= 348, for ikpt= 11
wfconv: 12 bands initialized randomly with npw= 355, for ikpt= 12
wfconv: 12 bands initialized randomly with npw= 353, for ikpt= 13
wfconv: 12 bands initialized randomly with npw= 358, for ikpt= 14
wfconv: 12 bands initialized randomly with npw= 363, for ikpt= 15
wfconv: 12 bands initialized randomly with npw= 354, for ikpt= 16
wfconv: 12 bands initialized randomly with npw= 347, for ikpt= 17
wfconv: 12 bands initialized randomly with npw= 348, for ikpt= 18
wfconv: 12 bands initialized randomly with npw= 347, for ikpt= 19
wfconv: 12 bands initialized randomly with npw= 354, for ikpt= 20
wfconv: 12 bands initialized randomly with npw= 353, for ikpt= 21
wfconv: 12 bands initialized randomly with npw= 354, for ikpt= 22
wfconv: 12 bands initialized randomly with npw= 352, for ikpt= 23
wfconv: 12 bands initialized randomly with npw= 352, for ikpt= 24
wfconv: 12 bands initialized randomly with npw= 347, for ikpt= 25
wfconv: 12 bands initialized randomly with npw= 355, for ikpt= 26
wfconv: 12 bands initialized randomly with npw= 345, for ikpt= 27
wfconv: 12 bands initialized randomly with npw= 348, for ikpt= 28
wfconv: 12 bands initialized randomly with npw= 348, for ikpt= 29
wfconv: 12 bands initialized randomly with npw= 349, for ikpt= 30
wfconv: 12 bands initialized randomly with npw= 354, for ikpt= 31
wfconv: 12 bands initialized randomly with npw= 354, for ikpt= 32
wfconv: 12 bands initialized randomly with npw= 357, for ikpt= 33
wfconv: 12 bands initialized randomly with npw= 357, for ikpt= 34
wfconv: 12 bands initialized randomly with npw= 354, for ikpt= 35
wfconv: 12 bands initialized randomly with npw= 357, for ikpt= 36
wfconv: 12 bands initialized randomly with npw= 358, for ikpt= 37
wfconv: 12 bands initialized randomly with npw= 355, for ikpt= 38
wfconv: 12 bands initialized randomly with npw= 356, for ikpt= 39
wfconv: 12 bands initialized randomly with npw= 348, for ikpt= 40
wfconv: 12 bands initialized randomly with npw= 356, for ikpt= 41
wfconv: 12 bands initialized randomly with npw= 356, for ikpt= 42
wfconv: 12 bands initialized randomly with npw= 348, for ikpt= 43
wfconv: 12 bands initialized randomly with npw= 356, for ikpt= 44
wfconv: 12 bands initialized randomly with npw= 355, for ikpt= 45
wfconv: 12 bands initialized randomly with npw= 357, for ikpt= 46
wfconv: 12 bands initialized randomly with npw= 350, for ikpt= 47
wfconv: 12 bands initialized randomly with npw= 353, for ikpt= 48
wfconv: 12 bands initialized randomly with npw= 352, for ikpt= 49
wfconv: 12 bands initialized randomly with npw= 353, for ikpt= 50

setup2: Arith. and geom. avg. npw (full set) are 352.830 352.804
symatm: atom number 1 is reached starting at atom
1 3 3 1 3 1 1 3
symatm: atom number 2 is reached starting at atom
2 4 4 2 4 2 2 4
symatm: atom number 3 is reached starting at atom
3 1 1 3 1 3 3 1
symatm: atom number 4 is reached starting at atom
4 2 2 4 2 4 4 2

mkeuler: BUG -
error in rot !
Action : contact ABINIT group.

Delivered 2 WARNINGs and 1 COMMENTs to log file.

leave_new : decision taken to exit ...

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