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

[Huiqun Zhou]

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.

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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