[Pw_forum] Phonones

[Paul Jennings]

Thank you very much,
It now works.

Cheers,
Paul

On 21/02/2011 12:37, Eyvaz Isaev wrote:
> Hi,
>
> You could try in two ways:
>
> 1. K_POINTS  automatic
>      1 1 1 0 0 0
>
> This will give you only Gamma point, and G-point tricky will be avoided
> (hopefully).
>
> 2. You can specify in ph.in file
>
> ldisp=.true.
> nq1=2, nq2=2, nq3=2
> start_q=1
> last_q=1
>
> G-point is the first in the q-list generated.
>
> Bests,
> Eyvaz.
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
>
> Theoretical Physics Department, Moscow State Institute of Steel&  Alloys,
> Russia,
>
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
>
> ----- Original Message ----
> From: Paul Jennings<pcj994 at bham.ac.uk>
> To: pw_forum at pwscf.org
> Sent: Mon, February 21, 2011 3:00:15 PM
> Subject: [Pw_forum] Phonones
>
>
> Dear QE users
>
> I try to do a gamma point phonon calculations for say Au6. After doing a SCF
> calculation (at the gamme point)
> and using the input file for ph.x of the form:
>
> Phonons of Au6 at Gamma
>    &inputph
>     tr2_ph=1.0d-14,
>     amass(1)=196.97,
>     prefix="Au6_dos",
>     outdir="/scratch/heiless",
>     fildyn="Au6.dynG",
>    /
>    0.0 0.0 0.0
>
>
> the program comes up with the following error message:
>
> from phq_readin : error #         1
> cannot start from pw.x data file using Gamma-point tricks
>
> The procedure I used works well for solid Si but unfortunately I don't know what
> the problem for this small
> cluster is.
>
> Any help would be appreciated.
> Many thanks,
> Paul
>
>

-- 
******************************************************
Paul Jennings

Centre for Hydrogen and Fuel Cell Research
PEMFC Research group
School of Chemical Engineering
The University of Birmingham
Edgbaston, Birmingham B15 2TT (U.K.)

E: PCJ994 at bham.ac.uk
T: 07816644583
W: www.fuelcells.bham.ac.uk

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