[Pw_forum] Segmentation Fault in Subroutine divide_class.f90

[Surender]

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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