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

[Andrea Dal Corso]

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