Dear Amir,
There are a couple of small problems in your input ('ntyp', not 'ntyp',
the default mode for k points in 'tpiba', you shoudl add 'automatic' after
'K_POINTS'), but as such I have no problem in reading the namelist
'control'; thus a question, how did you try to start pw.x?
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Fri, 16 Oct 2015, Mofrad, Amir Mehdi (MU-Student) wrote:
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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