Hello,
I generated the binaries using the "configure" and "make install" commands on my amd-opteron-ubuntu-gfortran system. When I run the "make check" command it clears the five tests but gives the error in "~/abinit-5.6.4/tests/tutorespfn/Refs/trf2_7.out" after testing a lots of ".out" files.
Can I still use the executables in "~/abinit-5.6.4/src/main/" directory. Or can I remove this error.
Kindly help.
Kind regards,
Vikas Sharma,
Research Scholar,
Physics Department,
IIT Delhi, New Delhi-16, India.
--- On Thu, 5/2/09, matthieu verstraete <matthieu.jean.verstraete@gmail.com> wrote:
From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
Subject: Re: [abinit-forum] can not print DOS file with high ecut and nstep?
To: forum@abinit.org
Date: Thursday, 5 February, 2009, 5:35 AM
Are you sure
the calculation finished? The pdos needs a lot of memory (which is a function of cutoff too) and it may have segfaulted. Can you run it in a debugger? You can also try to reduce the number of atoms the pdos is calculated for even further. Check the estimation of memory in the output (I am not sure the estimation is accurate though, for the pdos case).
Matthieu On Wed, Feb 4, 2009 at 10:04 PM, <mariesto@gmail.com> wrote:
Dear All,
I found a strange problem in PDOS calculation. I started with a trial
calculation with a very low value of nstep and cutoff. It was done properly,
DOS file was printed. But when I performed calculation again with higher nestep
and cutoff, the calculation finished without DOS files printed.
at the end of the log file there is a message:
ioarr: writing density data
ioarr: file name is PDOSAlCNT1xo_DS2_DEN
ioarr: data written to disk file PDOSAlCNT1xo_DS2_DEN
bonds_lgth_angles : about to open file PDOSAlCNT1xo_DS2_GEO
-----
my input file is:
ndtset 2
#Definition of the k-p oint grids
kptopt1 0
nkpt1 2
kpt 0 0 0
0.5 0.5 0.5
kptopt2 1
ngkpt2 2 2 2
nshiftk2 1
shiftk2 0.0 0.0 0.0
iscf2 -3
getwfk -1 # This is to speed up the calculation, by restarting
# from previous wavefunctions, transferred from the old
# to the new k-points.
vacwidth 6 angstrom
#Definition of the unit cell
acell 3.5387061936E+01 1.4995212959E+01 3.7782884614E+01
rprim 9.9999878089E-01 1.4741341193E-03 -5.1492152439E-04
1.4924079754E-03 9.9999325546E-01 3.3558527960E-03
-5.1802348645E-04 3.3347305139E-03 9.9999430560E-01
#Definition of the atom types
ntypat 3 # There is only one type of atom
znucl 6 1 13 # 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
prtden1 1 # to the type(s) of atom. Here, the only type is
Silicon.
prtgeo 2
enunit 2
prtvol 3
nband 100
getden2 1
getwfk2 -1
dosdeltae 0.00005
prtdos2 3
natsph2 3
iatsph2 8 9 12
ratsph2 0.8 0.8 0.8 angstrom
tolwfr2 1.0d-16
#Definition of the atoms
natom 53 # There are two atoms
typat 36*1 16*2 1*3 # They both are of type 1, that is, Silicon.
# This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom
xangst
9.8145957067E+00 8.5456681885E-01 1.0613057594E+01
9.0437799742E+00 8.5580989888E-01 9.4288496728E+00
7.6139622581E+00 8.4125157802E-01 9.5282873251E+00
6.9957252433E+00 8.4185407530E-01 1.0808960069E+01
7.8072722393E+00 8.4818080914E-01 1.1939052255E+01
9.2015168898E+00 8.4678385452E-01 1.1839165697E+01
6.8481069589E+00 7.8494058250E-01 8.3259883839E+00
5.4161479102E+00 6.9826854869E-01 8.3995128847E+00
4.7770232977E+00 7.8692798888E-01 9.6797473869E+00
5.5375262346E+00 8.3183035180E-01 1.0889331634E+01
4.6498365602E+00 7.4818792272E-01 7.1970674463E+00
3.2153387811E+00 7.8567908728E-01 7.2773569508E+00
2.6090995930E+00 8.1315877409E-01 8.5451724159E+00
3.3371367219E+00 8.1792101523E-01 9.7288605854E+00
5.2904344830E+00 7.8982389514E-01 5.9371103402E+00
4.5231228163E+00 8.1165502868E-01 4.7454658443E+00
3.0951272624E+00 8.0770229841E-01 4.8390661564E+00
2.4829269918E+00 8.0645129111E-01 6.0963225426E+00
5.1507188683E+00 8.1506474176E-01 3.4698754409E+00
4.3416093068E+00 8.0427084872E-01 2.3366162771E+00
2.9503197073E+00 7.9906601591E-01 2.4304792160E+00
2.3300082972E+00 8.0508872809E-01 3.6566728621E+00
6.6058124153E+00 8.1543697609E-01 3.3956917905E+00
7.2958547007E+00 8.0603485435E-01 2.1869003874E+00
6.7176437848E+00 8.0206384054E-01 5.8647553893E+00
7.3583708906E+00 8.1826654824E-01 4.6014616551E+00
8.7895137762E+00 8.2108172883E-01 4.5463482018E+00
9.4321830815E+00 8.1065775191E-01 3.2903269515E+00
8.6911067310E+00 8.0208663263E-01 2.1356449972E+00
7.4786478417E+00 8.0985499148E-01 7.0532490767E+00
8.9088821673E+00 8.3281543975E-01 6.9837380765E+00
9.5231460748E+00 8.2849013391E-01 5.7315706294E+00
4.8515703498E+00 8.5095524347E-01 1.2097704707E+01
3.4528713188E+00 8.4537778489E-01 1.2144610296E+01
2.7060740328E+00 8.4643205172E-01 1.0995489008E+01
9.6445287396E+00 8.3936287791E-01 8.1737646280E+00
7.3591270362E+00 8.4018144949E-01 1.2930302884E+01
5.4042617671E+00 8.6454916047E-01 1.3034569494E+01
6.7447513257E+00 7.9788134500E-01 1.2487098761E+00
4.7934663999E+00 7.9063467921E-01 1.3465892952E+00
1.2396498672E+00 7.9593701657E-01 3.7453247235E+00
2.3499015500E+00 7.8507837222E-01 1.5180887203E+00
1.3898885091E+00 8.2457675539E-01 6.1495457363E+00
9.1938414690E+00 7.9318058184E-01 1.1665452929E+00
1.5164932342E+00 8.5000486033E-01 8.6026256960E+00
1.0525811211E+01 8.0724039192E-01 3.2691729387E+00
1.6130912666E+00 8.5227168929E-01 1.1026251820E+01
1.0616338660E+01 8.2556998047E-01 5.6778288790E+00
2.9511632795E+00 8.3550649721E-01 1.3114946552E+01
1.0737612807E+01 8.2443877710E-01 8.1149227041E+00
9.8060171872E+00 8.2930434239E-01 1.2748831433E+01
1.0904037869E+01 8.4509054979E-01 1.0517736960E+01
5.5228857445E+00 2.9056507460E+00 8.5813007362E+00
#Definition of the planewave basis set
# Maximal kinetic energy cut-off, in Hartree
ecut 24
#Definition of the SCF procedure
nstep 18 #2 Maximal number of SCF cycles
toldfe1 1.0d-8 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
diemac 12.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescription for bulk silicon.
---
thank a lot in advance
Ariesto
-- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Dr. Matthieu Verstraete European Theoretical Spectroscopy Facility (ETSF) Dpto. Fisica de Materiales,
U. del Pais Vasco, Centro Joxe Mari Korta, Av. de Tolosa, 72, Phone: +34-943018393 E-20018 Donostia-San Sebastian, Spain Fax : +34-943018390 Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500
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