[Pw_forum] espresso 4.3.1 - segmentation fault in file set_irr.f90
Meenakshi Sundaram
meenakshis at jncasr.ac.in
Thu Jun 2 13:36:38 CEST 2011
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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