Thank you for your reply. I changed the ntype to ntyp and also put {automatic}
next to the K_POINTS card (with one space). However, I still get the same
problem. The way I run is as follows:
pw.x <sod.scf.in > sod.scf.out
Amir M. Mofrad
Graduate Research Assistant
Chemical Engineering Department
University of Missouri
________________________________________
From: [email protected] <[email protected]> on behalf of Ari
P Seitsonen <[email protected]>
Sent: Friday, October 16, 2015 2:45 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] PWscf_ERROR_5010 PLEASE_HELP
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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