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- From: Louise Dash <lkd500@york.ac.uk>
- To: forum@abinit.org
- Subject: {Spam?} Abinit 5.4.4 segfaults when compiled with intel compiler (64 bit)
- Date: Tue, 13 Nov 2007 11:05:25 +0000
I've been having problems using Abinit(v 5.4.4 and 5.4.3) compiled with the intel fortran compiler 9.1 on linux (64 bit). The same code compiled with gfortran or pgi runs just fine.
The code segfaults in the first SCF cycle, with no error message either in the output or log files. I've run it with gdb where the backtrace shows:
(gdb) run < ./test.files >& test.log
Starting program: abinis < ./test.files >& test.log
Program received signal SIGSEGV, Segmentation fault.
0x00000000008c5b62 in prcref_pma_ ()
(gdb) backtrace
#0 0x00000000008c5b62 in prcref_pma_ ()
#1 0x00000000008b51fd in newvtr_ ()
#2 0x0000000000467b4c in scfcv_ ()
#3 0x00000000004ce351 in brdmin_ ()
#4 0x000000000042b1c4 in gstate_ ()
#5 0x0000000000410df1 in driver_ ()
#6 0x000000000040872a in MAIN__ ()
#7 0x00000000004032ea in main ()
Sample input and output is attached, although I've reproduced the same behaviour with other large systems.
Any idea where the problem is?
(Obviously for me the solution is to run the pgi- or gfortran-compiled version, but wanted to report the problem nonetheless!)
Best wishes
Louise
--
Dr Louise Dash mailto:lkd500@york.ac.uk
European Theoretical Spectroscopy Facility <http://www.etsf.eu>
Department of Physics tel: +44 (0)1904 432208
University of York, Heslington, York YO10 5DD, UK
# molecule in a big box
#
# In this input file, the location of the information on this or that line
# is not important : a keyword is located by the parser, and the related
# information should follow.
# The "#" symbol indicate the beginning of a comment : the remaining
# of the line will be skipped.
#irdwfk 1 # Read input wavefunctions
#Specific to ground state calculation
#######################################################################
#Common input variables
#Definition of the unit cell
acell 40 50 25 # The keyword "acell" refers to the
# lengths of the primitive vectors (in Bohr)
#Definition of the atom types
ntypat 4 # There is only one type of atom
znucl 6 8 1 7 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Hydrogen.
#Definition of the atoms
natom 77 # There are two atoms
typat 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2 2 2 2 2 2 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3 3 3 # They both are of type ...
xangst -3.1742952661E-02 -7.2546458777E-03 0.0000000000E+00
1.3585875979E+00 6.0984382698E-02 0.0000000000E+00
-7.7637195649E-01 1.1802731810E+00 0.0000000000E+00
2.0903583688E+00 1.2427096240E+00 0.0000000000E+00
-8.8102738322E-02 2.3870465860E+00 0.0000000000E+00
1.3146332542E+00 2.3829775617E+00 0.0000000000E+00
-2.1990734305E+00 1.1811548143E+00 0.0000000000E+00
2.0853036898E+00 -1.1710130269E+00 0.0000000000E+00
2.0219528460E+00 3.6276523615E+00 0.0000000000E+00
-2.9108945176E+00 2.1986619367E-02 0.0000000000E+00
1.3797197445E+00 4.8321242186E+00 0.0000000000E+00
3.4452003556E+00 -1.2176051799E+00 0.0000000000E+00
2.0720674427E+00 6.0886065171E+00 0.0000000000E+00
-4.3395667754E+00 2.3300757271E-03 0.0000000000E+00
4.1637687803E+00 -2.4618862601E+00 0.0000000000E+00
-5.0365621970E+00 1.2209961817E+00 0.0000000000E+00
-6.4259832564E+00 1.1998771904E+00 0.0000000000E+00
-7.1414777355E+00 -1.4152673913E-02 0.0000000000E+00
-6.4116344342E+00 -1.2176055383E+00 0.0000000000E+00
-5.0113885789E+00 -1.2287187468E+00 0.0000000000E+00
3.4781568108E+00 6.0930162922E+00 0.0000000000E+00
4.1579556414E+00 7.3079364322E+00 0.0000000000E+00
3.4530670899E+00 8.5302962245E+00 0.0000000000E+00
2.0446707907E+00 8.4986849937E+00 0.0000000000E+00
1.3379254820E+00 7.2876621855E+00 0.0000000000E+00
3.4608318653E+00 -3.6829073972E+00 0.0000000000E+00
4.1654975337E+00 -4.8846043737E+00 0.0000000000E+00
5.5757759648E+00 -4.9024179107E+00 0.0000000000E+00
6.2529567972E+00 -3.6685220674E+00 0.0000000000E+00
5.5678332484E+00 -2.4459803777E+00 0.0000000000E+00
-7.0124078354E+00 2.4854530101E+00 0.0000000000E+00
-7.0029818268E+00 -2.4988200484E+00 0.0000000000E+00
3.3420235763E+00 -6.0410338105E+00 0.0000000000E+00
7.6604261661E+00 -3.5426829534E+00 0.0000000000E+00
5.5710823178E+00 7.1847794175E+00 0.0000000000E+00
1.2262697558E+00 9.6532160089E+00 0.0000000000E+00
-8.4501140495E+00 -2.4062517143E+00 0.0000000000E+00
-8.4588569918E+00 2.4065451695E+00 0.0000000000E+00
2.0256620111E+00 1.0864930507E+01 0.0000000000E+00
6.2125664568E+00 8.4826859701E+00 0.0000000000E+00
8.3120367889E+00 -4.8381467272E+00 0.0000000000E+00
4.1430650140E+00 -7.2493105686E+00 0.0000000000E+00
-5.3893332189E-01 -1.0142981675E+00 0.0000000000E+00
-6.7053252513E-01 3.3521202226E+00 0.0000000000E+00
-2.7047224323E+00 2.1923338027E+00 0.0000000000E+00
1.4569557133E+00 -2.1120305958E+00 0.0000000000E+00
3.1484786777E+00 3.5495208678E+00 0.0000000000E+00
-2.3700466186E+00 -9.7069838791E-01 0.0000000000E+00
2.4890701751E-01 4.8781633093E+00 0.0000000000E+00
3.9988718708E+00 -2.2973769186E-01 0.0000000000E+00
-4.4956681020E+00 2.2088252503E+00 0.0000000000E+00
-8.2625308179E+00 -8.7458248487E-03 0.0000000000E+00
-4.4298953683E+00 -2.1967839119E+00 0.0000000000E+00
4.0561780635E+00 5.1263142773E+00 0.0000000000E+00
4.0077948753E+00 9.5047356739E+00 0.0000000000E+00
2.0758837316E-01 7.2742281351E+00 0.0000000000E+00
6.1396709453E+00 -5.8723244815E+00 0.0000000000E+00
2.3347964370E+00 -3.7138785178E+00 0.0000000000E+00
6.1242700320E+00 -1.4632806472E+00 0.0000000000E+00
-8.8401895109E+00 -1.8655633975E+00 -9.3034695064E-01
-8.8401895109E+00 -1.8655633975E+00 9.3034695064E-01
-8.8166576720E+00 -3.4824032036E+00 0.0000000000E+00
-8.8501020237E+00 1.8720187771E+00 9.3284441904E-01
-8.8501020237E+00 1.8720187771E+00 -9.3284441904E-01
-8.8141305762E+00 3.4862832404E+00 0.0000000000E+00
2.6890918433E+00 1.0934443949E+01 -9.3063004561E-01
2.6890918433E+00 1.0934443949E+01 9.3063004561E-01
1.2758124203E+00 1.1720156644E+01 0.0000000000E+00
5.9359079099E+00 9.0846325749E+00 9.3270004131E-01
5.9359079099E+00 9.0846325749E+00 -9.3270004131E-01
7.3267138110E+00 8.2564218360E+00 0.0000000000E+00
8.0434072859E+00 -5.4498873135E+00 -9.2904620808E-01
8.0434072859E+00 -5.4498873135E+00 9.2904620808E-01
9.4286972426E+00 -4.6195073930E+00 0.0000000000E+00
4.8063606811E+00 -7.3196037509E+00 9.2996022405E-01
4.8063606811E+00 -7.3196037509E+00 -9.2996022405E-01
3.3952283405E+00 -8.1057491774E+00 0.0000000000E+00
#Gives the number of band, explicitely (do not take the default)
nband 125 # For an insulator (if described correctly
#Definition of the planewave basis set
ecut 25.0 Ry # Maximal plane-wave kinetic energy cut-off, in Hartree
#Definition of the k-point grid
nkpt 1 # Only one k point is needed for isolated system,
# taken by default to be 0.0 0.0 0.0
#Definition of the SCF procedure
nstep 400 # Maximal number of SCF cycles
toldfe 1.0d-7 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
ntime 100 # Number of molecular dynamics time steps or
# Broyden structural optimization steps
tolmxf 27.8d-4 # TOLerance on the MaXimal Force below which BFGS
# structural relaxation iterations will stop
diemac 1.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
diemix 0.5 # function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescriptions for molecules
# in a big box
#Definition of the Structural Optimization
ionmov 2 #CG algorithm for simultaneous optimization
natfix 1
iatfix 4
.Version 5.4.4 of ABINIT
.(sequential version, prepared for a x86_64_linux_intel computer)
.Copyright (C) 1998-2007 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Thu 8 Nov 2007.
- input file -> test.in
- output file -> test.out
- root for input files -> test-xi
- root for output files -> test-xo
Symmetries : space group Pm (# 6); Bravais mP (primitive monocl.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 7 xclevel =
1
lmnmax = 1 lnmax = 1 mband = 125 mffmem =
1
P mgfft = 160 mkmem = 1 mpssoang= 2 mpw =
52764
mqgrid = 3001 natom = 77 nfft = 1638400 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 2 n1xccc = 2501 ntypat = 4 occopt =
1
================================================================================
P This job should need less than 573.776 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 100.641 Mbytes ; DEN or POT disk file : 12.502 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 4.0000000000E+01 5.0000000000E+01 2.5000000000E+01 Bohr
amu 1.20110000E+01 1.59994000E+01 1.00794000E+00
1.40067400E+01
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 1.25000000E+01 Hartree
iatfix 4
ionmov 2
istwfk 2
P mkmem 1
natfix 1
natom 77
nband 125
ngfft 128 160 80
nkpt 1
nstep 400
nsym 2
ntime 100
ntypat 4
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
spgroup 6
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1
toldfe 1.00000000E-07 Hartree
tolmxf 2.78000000E-03
typat 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1
1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
xangst -3.1742952661E-02 -7.2546458777E-03 0.0000000000E+00
1.3585875979E+00 6.0984382698E-02 0.0000000000E+00
-7.7637195649E-01 1.1802731810E+00 0.0000000000E+00
2.0903583688E+00 1.2427096240E+00 0.0000000000E+00
-8.8102738322E-02 2.3870465860E+00 0.0000000000E+00
1.3146332542E+00 2.3829775617E+00 0.0000000000E+00
-2.1990734305E+00 1.1811548143E+00 0.0000000000E+00
2.0853036898E+00 -1.1710130269E+00 0.0000000000E+00
2.0219528460E+00 3.6276523615E+00 0.0000000000E+00
-2.9108945176E+00 2.1986619367E-02 0.0000000000E+00
1.3797197445E+00 4.8321242186E+00 0.0000000000E+00
3.4452003556E+00 -1.2176051799E+00 0.0000000000E+00
2.0720674427E+00 6.0886065171E+00 0.0000000000E+00
-4.3395667754E+00 2.3300757271E-03 0.0000000000E+00
4.1637687803E+00 -2.4618862601E+00 0.0000000000E+00
-5.0365621970E+00 1.2209961817E+00 0.0000000000E+00
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-6.4116344342E+00 -1.2176055383E+00 0.0000000000E+00
-5.0113885789E+00 -1.2287187468E+00 0.0000000000E+00
3.4781568108E+00 6.0930162922E+00 0.0000000000E+00
4.1579556414E+00 7.3079364322E+00 0.0000000000E+00
3.4530670899E+00 8.5302962245E+00 0.0000000000E+00
2.0446707907E+00 8.4986849937E+00 0.0000000000E+00
1.3379254820E+00 7.2876621855E+00 0.0000000000E+00
3.4608318653E+00 -3.6829073972E+00 0.0000000000E+00
4.1654975337E+00 -4.8846043737E+00 0.0000000000E+00
5.5757759648E+00 -4.9024179107E+00 0.0000000000E+00
6.2529567972E+00 -3.6685220674E+00 0.0000000000E+00
5.5678332484E+00 -2.4459803777E+00 0.0000000000E+00
-7.0124078354E+00 2.4854530101E+00 0.0000000000E+00
-7.0029818268E+00 -2.4988200484E+00 0.0000000000E+00
3.3420235763E+00 -6.0410338105E+00 0.0000000000E+00
7.6604261661E+00 -3.5426829534E+00 0.0000000000E+00
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1.2262697558E+00 9.6532160089E+00 0.0000000000E+00
-8.4501140495E+00 -2.4062517143E+00 0.0000000000E+00
-8.4588569918E+00 2.4065451695E+00 0.0000000000E+00
2.0256620111E+00 1.0864930507E+01 0.0000000000E+00
6.2125664568E+00 8.4826859701E+00 0.0000000000E+00
8.3120367889E+00 -4.8381467272E+00 0.0000000000E+00
4.1430650140E+00 -7.2493105686E+00 0.0000000000E+00
-5.3893332189E-01 -1.0142981675E+00 0.0000000000E+00
-6.7053252513E-01 3.3521202226E+00 0.0000000000E+00
-2.7047224323E+00 2.1923338027E+00 0.0000000000E+00
1.4569557133E+00 -2.1120305958E+00 0.0000000000E+00
3.1484786777E+00 3.5495208678E+00 0.0000000000E+00
-2.3700466186E+00 -9.7069838791E-01 0.0000000000E+00
2.4890701751E-01 4.8781633093E+00 0.0000000000E+00
3.9988718708E+00 -2.2973769186E-01 0.0000000000E+00
-4.4956681020E+00 2.2088252503E+00 0.0000000000E+00
-8.2625308179E+00 -8.7458248487E-03 0.0000000000E+00
-4.4298953683E+00 -2.1967839119E+00 0.0000000000E+00
4.0561780635E+00 5.1263142773E+00 0.0000000000E+00
4.0077948753E+00 9.5047356739E+00 0.0000000000E+00
2.0758837316E-01 7.2742281351E+00 0.0000000000E+00
6.1396709453E+00 -5.8723244815E+00 0.0000000000E+00
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-8.8501020237E+00 1.8720187771E+00 9.3284441904E-01
-8.8501020237E+00 1.8720187771E+00 -9.3284441904E-01
-8.8141305762E+00 3.4862832404E+00 0.0000000000E+00
2.6890918433E+00 1.0934443949E+01 -9.3063004561E-01
2.6890918433E+00 1.0934443949E+01 9.3063004561E-01
1.2758124203E+00 1.1720156644E+01 0.0000000000E+00
5.9359079099E+00 9.0846325749E+00 9.3270004131E-01
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4.8063606811E+00 -7.3196037509E+00 9.2996022405E-01
4.8063606811E+00 -7.3196037509E+00 -9.2996022405E-01
3.3952283405E+00 -8.1057491774E+00 0.0000000000E+00
xcart -5.9985486928E-02 -1.3709293843E-02 0.0000000000E+00
2.5673584768E+00 1.1524378120E-01 0.0000000000E+00
-1.4671303689E+00 2.2303930648E+00 0.0000000000E+00
3.9502048201E+00 2.3483808423E+00 0.0000000000E+00
-1.6649004629E-01 4.5108642951E+00 0.0000000000E+00
2.4842968052E+00 4.5031749536E+00 0.0000000000E+00
-4.1556465124E+00 2.2320591102E+00 0.0000000000E+00
3.9406528612E+00 -2.2128939096E+00 0.0000000000E+00
3.8209371166E+00 6.8552694399E+00 0.0000000000E+00
-5.5007934170E+00 4.1548689018E-02 0.0000000000E+00
2.6072924464E+00 9.1313913751E+00 0.0000000000E+00
6.5104851178E+00 -2.3009403184E+00 0.0000000000E+00
3.9156399792E+00 1.1505798800E+01 0.0000000000E+00
-8.2005927066E+00 4.4032049747E-03 0.0000000000E+00
7.8683826426E+00 -4.6522907825E+00 0.0000000000E+00
-9.5177231638E+00 2.3073483831E+00 0.0000000000E+00
-1.2143348438E+01 2.2674392735E+00 0.0000000000E+00
-1.3495437048E+01 -2.6744677632E-02 0.0000000000E+00
-1.2116233094E+01 -2.3009409957E+00 0.0000000000E+00
-9.4701519200E+00 -2.3219419161E+00 0.0000000000E+00
6.5727637922E+00 1.1514132067E+01 0.0000000000E+00
7.8573974021E+00 1.3809998396E+01 0.0000000000E+00
6.5253510911E+00 1.6119923629E+01 0.0000000000E+00
3.8638678102E+00 1.6060187061E+01 0.0000000000E+00
2.5283127366E+00 1.3771685622E+01 0.0000000000E+00
6.5400243901E+00 -6.9596863244E+00 0.0000000000E+00
7.8716495130E+00 -9.2305644952E+00 0.0000000000E+00
1.0536689508E+01 -9.2642272015E+00 0.0000000000E+00
1.1816375818E+01 -6.9325019909E+00 0.0000000000E+00
1.0521679949E+01 -4.6222330210E+00 0.0000000000E+00
-1.3251530286E+01 4.6968254856E+00 0.0000000000E+00
-1.3233717711E+01 -4.7220855271E+00 0.0000000000E+00
6.3155092625E+00 -1.1415899414E+01 0.0000000000E+00
1.4476107455E+01 -6.6947005296E+00 0.0000000000E+00
1.0527819800E+01 1.3577265368E+01 0.0000000000E+00
2.3173139938E+00 1.8241934482E+01 0.0000000000E+00
-1.5968401279E+01 -4.5471567278E+00 0.0000000000E+00
-1.5984923045E+01 4.5477112778E+00 0.0000000000E+00
3.8279464228E+00 2.0531743025E+01 0.0000000000E+00
1.1740049137E+01 1.6029953288E+01 0.0000000000E+00
1.5707473072E+01 -9.1427722669E+00 0.0000000000E+00
7.8292581945E+00 -1.3699211570E+01 0.0000000000E+00
-1.0184363780E+00 -1.9167457457E+00 0.0000000000E+00
-1.2671228304E+00 6.3345891588E+00 0.0000000000E+00
-5.1111846412E+00 4.1429104617E+00 0.0000000000E+00
2.7532472744E+00 -3.9911593937E+00 0.0000000000E+00
5.9497624112E+00 6.7076223151E+00 0.0000000000E+00
-4.4787390126E+00 -1.8343541031E+00 0.0000000000E+00
4.7036609368E-01 9.2183926476E+00 0.0000000000E+00
7.5567726448E+00 -4.3414131820E-01 0.0000000000E+00
-8.4955814616E+00 4.1740747810E+00 0.0000000000E+00
-1.5613920345E+01 -1.6527213701E-02 0.0000000000E+00
-8.3712890085E+00 -4.1513199493E+00 0.0000000000E+00
7.6650656542E+00 9.6873300147E+00 0.0000000000E+00
7.5736346795E+00 1.7961347314E+01 0.0000000000E+00
3.9228517201E-01 1.3746298946E+01 0.0000000000E+00
1.1602296584E+01 -1.1097084987E+01 0.0000000000E+00
4.4121258235E+00 -7.0182132601E+00 0.0000000000E+00
1.1573193076E+01 -2.7651996672E+00 0.0000000000E+00
-1.6705537069E+01 -3.5254038901E+00 -1.7581009379E+00
-1.6705537069E+01 -3.5254038901E+00 1.7581009379E+00
-1.6661068338E+01 -6.5807883116E+00 0.0000000000E+00
-1.6724269003E+01 3.5376027896E+00 1.7628204692E+00
-1.6724269003E+01 3.5376027896E+00 -1.7628204692E+00
-1.6656292819E+01 6.5881205185E+00 0.0000000000E+00
5.0816471088E+00 2.0663104393E+01 -1.7586359099E+00
5.0816471088E+00 2.0663104393E+01 1.7586359099E+00
2.4109360612E+00 2.2147886199E+01 0.0000000000E+00
1.1217240253E+01 1.7167467513E+01 1.7625476348E+00
1.1217240253E+01 1.7167467513E+01 -1.7625476348E+00
1.3845482499E+01 1.5602376042E+01 0.0000000000E+00
1.5199836882E+01 -1.0298794435E+01 -1.7556428907E+00
1.5199836882E+01 -1.0298794435E+01 1.7556428907E+00
1.7817655504E+01 -8.7296038052E+00 0.0000000000E+00
9.0827053452E+00 -1.3832046433E+01 1.7573701306E+00
9.0827053452E+00 -1.3832046433E+01 -1.7573701306E+00
6.4160516954E+00 -1.5317645983E+01 0.0000000000E+00
xred -1.4996371732E-03 -2.7418587685E-04 0.0000000000E+00
6.4183961921E-02 2.3048756240E-03 0.0000000000E+00
-3.6678259222E-02 4.4607861295E-02 0.0000000000E+00
9.8755120503E-02 4.6967616845E-02 0.0000000000E+00
-4.1622511573E-03 9.0217285903E-02 0.0000000000E+00
6.2107420131E-02 9.0063499072E-02 0.0000000000E+00
-1.0389116281E-01 4.4641182205E-02 0.0000000000E+00
9.8516321529E-02 -4.4257878193E-02 0.0000000000E+00
9.5523427915E-02 1.3710538880E-01 0.0000000000E+00
-1.3751983543E-01 8.3097378036E-04 0.0000000000E+00
6.5182311159E-02 1.8262782750E-01 0.0000000000E+00
1.6276212795E-01 -4.6018806368E-02 0.0000000000E+00
9.7890999480E-02 2.3011597600E-01 0.0000000000E+00
-2.0501481767E-01 8.8064099494E-05 0.0000000000E+00
1.9670956606E-01 -9.3045815649E-02 0.0000000000E+00
-2.3794307910E-01 4.6146967662E-02 0.0000000000E+00
-3.0358371096E-01 4.5348785470E-02 0.0000000000E+00
-3.3738592620E-01 -5.3489355264E-04 0.0000000000E+00
-3.0290582736E-01 -4.6018819913E-02 0.0000000000E+00
-2.3675379800E-01 -4.6438838322E-02 0.0000000000E+00
1.6431909480E-01 2.3028264135E-01 0.0000000000E+00
1.9643493505E-01 2.7619996791E-01 0.0000000000E+00
1.6313377728E-01 3.2239847259E-01 0.0000000000E+00
9.6596695255E-02 3.2120374121E-01 0.0000000000E+00
6.3207818416E-02 2.7543371244E-01 0.0000000000E+00
1.6350060975E-01 -1.3919372649E-01 0.0000000000E+00
1.9679123783E-01 -1.8461128990E-01 0.0000000000E+00
2.6341723769E-01 -1.8528454403E-01 0.0000000000E+00
2.9540939545E-01 -1.3865003982E-01 0.0000000000E+00
2.6304199873E-01 -9.2444660419E-02 0.0000000000E+00
-3.3128825714E-01 9.3936509713E-02 0.0000000000E+00
-3.3084294277E-01 -9.4441710542E-02 0.0000000000E+00
1.5788773156E-01 -2.2831798827E-01 0.0000000000E+00
3.6190268637E-01 -1.3389401059E-01 0.0000000000E+00
2.6319549501E-01 2.7154530735E-01 0.0000000000E+00
5.7932849846E-02 3.6483868964E-01 0.0000000000E+00
-3.9921003196E-01 -9.0943134556E-02 0.0000000000E+00
-3.9962307612E-01 9.0954225556E-02 0.0000000000E+00
9.5698660570E-02 4.1063486051E-01 0.0000000000E+00
2.9350122842E-01 3.2059906576E-01 0.0000000000E+00
3.9268682680E-01 -1.8285544534E-01 0.0000000000E+00
1.9573145486E-01 -2.7398423139E-01 0.0000000000E+00
-2.5460909450E-02 -3.8334914913E-02 0.0000000000E+00
-3.1678070760E-02 1.2669178318E-01 0.0000000000E+00
-1.2777961603E-01 8.2858209233E-02 0.0000000000E+00
6.8831181860E-02 -7.9823187873E-02 0.0000000000E+00
1.4874406028E-01 1.3415244630E-01 0.0000000000E+00
-1.1196847532E-01 -3.6687082062E-02 0.0000000000E+00
1.1759152342E-02 1.8436785295E-01 0.0000000000E+00
1.8891931612E-01 -8.6828263641E-03 0.0000000000E+00
-2.1238953654E-01 8.3481495621E-02 0.0000000000E+00
-3.9034800863E-01 -3.3054427402E-04 0.0000000000E+00
-2.0928222521E-01 -8.3026398986E-02 0.0000000000E+00
1.9162664136E-01 1.9374660029E-01 0.0000000000E+00
1.8934086699E-01 3.5922694628E-01 0.0000000000E+00
9.8071293001E-03 2.7492597892E-01 0.0000000000E+00
2.9005741460E-01 -2.2194169974E-01 0.0000000000E+00
1.1030314559E-01 -1.4036426520E-01 0.0000000000E+00
2.8932982690E-01 -5.5303993344E-02 0.0000000000E+00
-4.1763842672E-01 -7.0508077802E-02 -7.0324037517E-02
-4.1763842672E-01 -7.0508077802E-02 7.0324037517E-02
-4.1652670845E-01 -1.3161576623E-01 0.0000000000E+00
-4.1810672508E-01 7.0752055791E-02 7.0512818769E-02
-4.1810672508E-01 7.0752055791E-02 -7.0512818769E-02
-4.1640732047E-01 1.3176241037E-01 0.0000000000E+00
1.2704117772E-01 4.1326208785E-01 -7.0345436396E-02
1.2704117772E-01 4.1326208785E-01 7.0345436396E-02
6.0273401531E-02 4.4295772398E-01 0.0000000000E+00
2.8043100632E-01 3.4334935026E-01 7.0501905394E-02
2.8043100632E-01 3.4334935026E-01 -7.0501905394E-02
3.4613706247E-01 3.1204752085E-01 0.0000000000E+00
3.7999592205E-01 -2.0597588869E-01 -7.0225715629E-02
3.7999592205E-01 -2.0597588869E-01 7.0225715629E-02
4.4544138760E-01 -1.7459207610E-01 0.0000000000E+00
2.2706763363E-01 -2.7664092865E-01 7.0294805224E-02
2.2706763363E-01 -2.7664092865E-01 -7.0294805224E-02
1.6040129238E-01 -3.0635291966E-01 0.0000000000E+00
znucl 6.00000 8.00000 1.00000 7.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 40.0000000 0.0000000 0.0000000 G(1)= 0.0250000 0.0000000
0.0000000
R(2)= 0.0000000 50.0000000 0.0000000 G(2)= 0.0000000 0.0200000
0.0000000
R(3)= 0.0000000 0.0000000 25.0000000 G(3)= 0.0000000 0.0000000
0.0400000
Unit cell volume ucvol= 5.0000000E+04 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 128 160 80
ecut(hartree)= 12.500 => boxcut(ratio)= 2.01062
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 6c.pspnc
- pspatm: opening atomic psp file 6c.pspnc
Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
0.83985002509544 0.99012430797080 0.51184907750884
rchrg,fchrg,qchrg
pspatm: epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is 8o.pspnc
- pspatm: opening atomic psp file 8o.pspnc
Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
0.56990156784787 3.95561236318184 0.63894027514378
rchrg,fchrg,qchrg
pspatm: epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is 01h.pspgth
- pspatm: opening atomic psp file 01h.pspgth
Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
1.00000 1.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2000000
cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= -0.00480358
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
- pspini: atom type 4 psp file is 7n.pspnc
- pspatm: opening atomic psp file 7n.pspnc
Troullier-Martins psp for element N Thu Oct 27 17:29:45 EDT 1994
7.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 9.676 16.205 1 1.4975844 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 17.792 24.348 0 1.4975844 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
0.67622446232424 2.19275283188720 0.59171052714445
rchrg,fchrg,qchrg
pspatm: epsatm= 1.31070843
--- l ekb(1:nproj) -->
0 5.141679
pspatm: atomic psp has been read and splines computed
9.29109766E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 125 bands with npw= 52764 for ikpt= 1
setup2: Arith. and geom. avg. npw (full set) are 105527.000 105527.000
================================================================================
BROYDEN STEP NUMBER 0
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -320.14748094704 -3.201E+02 7.091E-02 3.100E+04 2.031E-01
2.031E-01
- {Spam?} Abinit 5.4.4 segfaults when compiled with intel compiler (64 bit), Louise Dash, 11/13/2007
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