[Pw_forum] espresso 4.3.1 - segmentation fault in file set_irr.f90
Andrea Dal Corso
dalcorso at sissa.it
Thu Jun 2 18:28:49 CEST 2011
Thank you for reporting the problem. There was actually a bug in
PW/divide_class.f90 that appears in your case.
I have commited the correction in the svn version.
HTH,
Andrea
On Thu, 2011-06-02 at 17:06 +0530, Meenakshi Sundaram wrote:
> Dear all,
>
> I think that the input file for pw.x would also be necessary. I have
> pasted it below:
>
> &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='SrSnO3',
> tstress = .true.
> tprnfor = .true.
> pseudo_dir = '/home/test/omkar/pseudo',
> outdir='/home/test/omkar/phonon/tmp'
> /
> &system
> ibrav= 0, nat= 5, ntyp= 3,celldm(1)=7.75862,
> ecutwfc =50.0, ecutrho=300.0,
> occupations='smearing', smearing='fermi-dirac', degauss=0.003
> /
> &electrons
> mixing_mode = 'plain'
> mixing_beta = 0.5
> conv_thr = 1.0d-10
> /
> &ions
> /
>
> CELL_PARAMETERS {cubic}
> 1.000 0.000 0.000
> 0.000 1.000 0.000
> 0.000 0.000 1.000
>
>
> ATOMIC_SPECIES
> Sr 87.62 Sr.pw91-nsp-van.UPF
> Sn 118.710 Sn.pw91-n-van.UPF
> O 15.9994 O.pw91-van_ak.UPF
>
> ATOMIC_POSITIONS {crystal}
> Sr 0.00000000000000 0.00000000000000 0.00000000000000
> Sn 0.50000000000000 0.50000000000000 0.50000000000000
> O 0.50000000000000 0.50000000000000 0.00000000000000
> O 0.50000000000000 0.00000000000000 0.50000000000000
> O 0.00000000000000 0.50000000000000 0.50000000000000
>
> K_POINTS {automatic}
> 14 14 14 0 0 0
>
> Regards
> M. Meenakshi Sundaram
> R&D Assistant
> JNCASR
>
>
> On 06/02/2011 04:48 PM, Meenakshi Sundaram wrote:
> > Dear All,
> > I am trying to run a phonon calculation using the following input file
> > for ph.x
> >
> > phonon at all dynpoints
> > &inputph
> > tr2_ph=1.0d-14,
> > prefix='SrSnO3',
> > ldisp=.true.,
> > nq1=4, nq2=4, nq3=4,
> > amass(1)=87.62,
> > amass(2)=118.710,
> > amass(3)=15.9994,
> > outdir='/home/test/omkar/phonon/tmp',
> > fildyn='SrSnO3.dynpoint',
> > /
> >
> > The error is pasted below:
> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > Image PC Routine Line Source
> > ph.x 0000000000454B53 set_irr_ 292
> > set_irr.f90
> > ph.x 0000000000428ACB init_representati 91
> > init_representations.f90
> > ph.x 00000000004083EB check_initial_sta 156
> > check_initial_status.f90
> > ph.x 00000000004050E0 MAIN__ 89
> > phonon.f90
> > ph.x 000000000040502C Unknown Unknown Unknown
> > libc.so.6 0000003249C1D994 Unknown Unknown Unknown
> > ph.x 0000000000404F39 Unknown Unknown Unknown
> >
> > When I tried using a lower version 4.0.4 it ran fine.
> >
> > A couple of other observations. When I lowered or increased the size of
> > the q point mesh, the program executed without any problems in 4.3.1
> >
> > I also tried localizing the problem, and I find that the 15th element of
> > num_rap_mode array gets some strange value of -1 after a call to
> > find_mode_sym.
> >
> > Hope this information would be useful. If you need the input file for
> > pw.x please let me know.
> >
> > Thank you for any help.
> >
> > Regards
> > M. Meenakshi Sundaram
> > R&D Assistant
> > JNCASR
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
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Andrea Dal Corso Tel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
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