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
