Hello all,
I'm trying to perform a simple graphene computation with the following input I
got from here:
https://lists.quantum-espresso.org/pipermail/users/2010-May/016890.html. It
works fine with qe-7.0, but consistently gives a SIGSEGV error with qe-7.1. Has
some syntax changed in the new version or is this just a bug?
&CONTROL
calculation = 'scf'
restart_mode='from_scratch'
prefix='graphene'
pseudo_dir='/home/milesj/qe-7.0_cp/pseudo/'
outdir='/home/milesj/nonmag/tmp/'
/
&SYSTEM
ibrav=4
celldm(1)=4.6595
celldm(3)=4.0571
nat=2
ntyp=1
ecutwfc=40.0
ecutrho=200.0
occupations='smearing'
smearing='gaussian'
nbnd = 8
degauss=0.02
/
&ELECTRONS
conv_thr = 1.0e-8
/
ATOMIC_SPECIES
C 12.011 C_FR_stringent_sol.upf
ATOMIC_POSITIONS (angstrom)
C 0.000000000 0.000000000 0.000000000
C 1.232850116 0.706423116 0.000000000
K_POINTS {automatic}
16 16 1 0 0 0
[cid:04fd52fe-fc90-4a6c-92b9-b1f46122be23]
Thanks,
Miles
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