[Pw_forum] espresso 4.3.1 - segmentation fault in file set_irr.f90
Andrea Dal Corso
dalcorso at sissa.it
Fri Jun 10 11:48:23 CEST 2011
On Fri, 2011-06-10 at 17:42 +0800, Huiqun Zhou wrote:
> Andrea,
>
> Could you please send me the related files for solving the problem, too?
> I installed 4.3.1 and am working on a system with same structure as
> Meenakshi's.
>
> Or, if you prefer to recommend me to get the snapshot by svn, please let
> know.
>
This is what you have to do. Take the svn version and copy
PW/divide_class.f90 into the espresso-4.3.1/PW directory and
recompile.
Andrea
> Thanks!
>
> zhou huiqun
> @earth sciences, nanjing university, china
>
> ----- Original Message -----
> From: "Andrea Dal Corso" <dalcorso at sissa.it>
> To: <pw_forum at pwscf.org>
> Sent: Friday, June 03, 2011 12:28 AM
> Subject: Re: [Pw_forum] espresso 4.3.1 - segmentation fault in file
> set_irr.f90
>
>
> > 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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> >
>
>
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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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