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 > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum@pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > > Andrea Dal Corso Tel. 0039-040-3787428 > > SISSA, Via Bonomea 265 Fax. 0039-040-3787249 > > I-34136 Trieste (Italy) e-mail: dalco...@sissa.it > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalco...@sissa.it _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum