[Pw_forum] Segmentation Fault in Subroutine divide_class.f90

[Surender]

Thank you very much.

> Sorry it is the 0.866025 in cell parameters that has too few digits. It
> should be \sqrt{3}/2. 0.8660254 is sufficient in my PC to find the
> correct classes.
>
> Andrea
>
> On Tue, 2015-12-15 at 17:19 +0530, Surender wrote:
>> Dear Andrea,
>> Thank you for your reply, as per your suggestion, I tried the following
>> atomic positions
>>
>> ATOMIC_POSITIONS crystal
>>  Ni   0.0000000   0.0000000   0.000000
>>  Ni   0.0000000   0.0000000   0.500000
>>  As   0.3333333   0.6666667   0.250000
>>  As   0.6666667   0.3333333   0.750000
>>
>> ATOMIC_POSITIONS crystal
>>  Ni   0.00000000   0.00000000   0.000000
>>  Ni   0.00000000   0.00000000   0.500000
>>  As   0.33333333   0.66666667   0.250000
>>  As   0.66666667   0.33333333   0.750000
>>
>> ATOMIC_POSITIONS crystal
>>  Ni   0.000000000   0.000000000   0.000000
>>  Ni   0.000000000   0.000000000   0.500000
>>  As   0.333333333   0.666666667   0.250000
>>  As   0.666666667   0.333333333   0.750000
>>
>> ATOMIC_POSITIONS crystal
>>  Ni   0.0000000000   0.0000000000   0.000000
>>  Ni   0.0000000000   0.0000000000   0.500000
>>  As   0.3333333333   0.6666666667   0.250000
>>  As   0.6666666667   0.3333333333   0.750000
>>
>> But unfortunately I got the same error (for all the atomic positions),
>> did
>> I miss something?
>>
>>
>> > 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
>> >
>> >
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>> >
>>
>>
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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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