To whom it may concern,
I am a new user to Quantum Espresso and I am willing to do some DFT
calculations and vibrational frequency calculations on zeolite (which has a
crystalline structure). When I run my Pw file I got the following error. I
looked for the error everywhere on the internet and I was not able to solve it.
I should say that my operating system is Linux and I could run all the examples
of QE that have come with the installation. I also provide my input file below.
ERROR:
task # 0
from read_namelists : error # 5010
reading namelist control
INPUT FILE :
&control
calculation='scf',
prefix='sod',
verbosity='high',
pseudo_dir='../../pseudo',
outdir='./',
/
&system
ibrav=1
ntype=2
nat=3
a=8.848
ecutwfc=20
/
&electrons
mixing_beta=0.7
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
O 16.00 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
Si 0.25 0.0 0.5
Si 0.25 0.5 0.0
O 0.1366 0.4338 0.1490
K_POINTS
6 6 6 1 1 1
I would really appreciate it if you would help me.
Best regards,
Amir M. Mofrad
Graduate Research Assistant
Chemical Engineering Department
University of Missouri
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