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

[Meenakshi Sundaram]

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
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