[Pw_forum] Segmentation Fault in Subroutine divide_class.f90

[Andrea Dal Corso]

Please add more digits to 1/3 and 2/3. 

HTH,

Andrea

On Tue, 2015-12-15 at 16:34 +0530, Surender wrote:
> Dear All,
> 
> I am trying to run the following input file using QE-5.1.2 (compiled with
> Intel Compilers + Intel MKL + FFTW + OpenMPI) and running on Fedora 17
> (64-bit)
> 
> //================================//
> 
> &control
>     prefix='nias'
>     calculation = 'scf'
>     restart_mode='from_scratch'
>     verbosity='high'
>     pseudo_dir = './'
>     outdir='./tmp'
>     tprnfor=.true.
>     tstress=.true.
> /
> &system
>     ibrav= 0
>     celldm(1)=6.8067935
>     nat= 4
>     ntyp= 2
> !   nosym=.true.
>     ecutwfc=50.0
>     ecutrho=500.0
>     occupations='smearing'
>     smearing='mv'
>     degauss=0.005
> /
> &electrons
>     mixing_beta = 0.5
>     conv_thr = 1.0D-08
> /
> ATOMIC_SPECIES
>  Ni  10.0  Ni.pbe-n-rrkjus_psl.0.1.UPF
>  As  10.0  As.pbe-n-rrkjus_psl.0.2.UPF
> ATOMIC_POSITIONS crystal
>  Ni   0.000000   0.000000   0.000000
>  Ni   0.000000   0.000000   0.500000
>  As   0.333333   0.666667   0.250000
>  As   0.666667   0.333333   0.750000
> K_POINTS automatic
>  10 10 10 1 1 1
> CELL_PARAMETERS alat
>   1.000000   0.000000   0.000000
>  -0.500000   0.866025   0.000000
>   0.000000   0.000000   1.390616
> 
> //================================//
> 
> Unfortunately, QE crashes with segmentation fault in subroutine
> divide_class.f90, for exact message see the attached scf.out file. I tried
> the same input file with QE-5.2.0 and QE-5.2.1 as well but received the
> same error. To me, it appears to be related to symmetry because if I use
> the flag nosym=true , pw.x works fine but takes too long to complete.
> Please help.
> 
> Regards,
> Surender Kumar
> IIT Bombay, India
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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