You need to give the title (a line header ) at the beginning of phonon input file.
On Mon, Mar 29, 2010 at 9:47 PM, mohnish pandey <mohnish.iitk at gmail.com>wrote: > Dear QE users, > I am trying to do the example 2(phonon dispersion > relation) but I am getting some error. I am pasting my input and output file > below. Please tell me where I am going wrong. > Thanks a lot in advance. > MOHNISH > > *INPUT FOR SCF CALCULATION* > > &control > calculation='scf', > restart_mode='restart', > prefix='si' > pseudo_dir = '/home/rajpala/Desktop/phonon', > outdir='/home/rajpala/Desktop/phonon' > / > &system > ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1, > ecutwfc = 30.0 > / > &electrons > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Si 28.086 SiPBE-rrkj.UPF > ATOMIC_POSITIONS > Si 0.00 0.00 0.00 > Si 0.25 0.25 0.25 > K_POINTS (automatic) > 6 6 6 0 0 0 > > *INPUT FOR PH.X * > > &INPUTPH > amass(1)=28.086 > outdir='/home/rajpala/Desktop/phonon' > prefix='si' > tr2_ph=1.0d-14 > fildyn='si.dynG > epsil=.true. > / > 0.0 0.0 0.0 > > *OUTPUT* > > Program PHONON v.4.1.1 starts ... > Today is 29Mar2010 at 11:24:23 > > Parallel version (MPI) > > Number of processors in use: 1 > > Ultrasoft (Vanderbilt) Pseudopotentials > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from phq_readin : error # 1 > reading inputph namelist > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > p0_16851: p4_error: : 0 > > -- > Mohnish Pandey > Y6927262,4th Year dual degree student, > Department of Chemical Engineering, > IIT KANPUR > 09235721300 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Amandeep Kaur Graduate Student Department of Physics University of California,Davis -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100329/86e4d86b/attachment.htm
