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 ******************************************************
