[Pw_forum] PWscf_ERROR_5010 PLEASE_HELP

[Victor Meng'wa]

D
On Oct 16, 2015 11:29 PM, "Mofrad, Amir Mehdi (MU-Student)" <
amzf5 at mail.missouri.edu> 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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>
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