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

[Meenakshi Sundaram]

Dear Andrea,

That was indeed helpful. I just replaced my file PW/divide_class.f90 
with the recent one and it works.

Regards
M. Meenakshi Sundaram
R & D Assistant
JNCASR

On 06/02/2011 09:58 PM, Andrea Dal Corso wrote:
> 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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