[Pw_forum] espresso 4.3.1 - segmentation fault in file set_irr.f90

[Andrea Dal Corso]

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