[Pw_forum] Phonones

[Eyvaz Isaev]

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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