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 >> [email protected] >> 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: [email protected] > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
