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
scf.out
Description: Binary data
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