On Wed, Dec 19, 2012 at 4:30 PM, farouk boutaiba <boutaiba_f at yahoo.fr>wrote:
> > > > Dear all, > > I try to calculate phonon for LiAu compound with QE 4.3.1. > > The input file are: > --------------------------------------------------------------------- > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='LiAu', > tprnfor = .true., > tstress =.true., > pseudo_dir = '/root/espresso-4.3.1/pseudo/', > outdir='/home/lpmf/tmp/' > > Here i can see your out directory which is not same as given in &inputph. > / > &system > ibrav= 2, celldm(1) =11.97, nat= 4, ntyp= 2, > lspinorb=.true., > noncolin=.true., > starting_magnetization=0.0, > occupations='smearing', > degauss=0.02, > smearing='mp', > ecutwfc =80.0, > ecutrho =240.0, > / > &electrons > mixing_beta = 0.7, > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Li > 6.941 Li.pz-mt_fhi.upf > Au 196.96 Au.pz-mt_fhi.upf > ATOMIC_POSITIONS > Li 0.00 0.00 0.00 > Au 0.25 0.25 0.25 > Au 0.50 0.50 0.50 > Li 0.75 0.75 0.75 > K_POINTS AUTOMATIC > 4 4 4 1 1 1 > ------------------------------------------------------------------------------- > and: > > phonons of AlAs > &inputph > tr2_ph=1.0d-14, > prefix='LiAu', > ldisp=.true., > nq1=4, nq2=4, nq3=4 > amass(1)=06.941, > amass(2)=196.96, > outdir='/root/tmp/', > > ????????????? > fildyn='LiAu.dyn', > / > --------------------------------------------------------------------------------- > For the first q-point it works, but for the last 5 q-points, i get the > following error message: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from davcio : error # 21 > error while writing to file > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > stopping > > Can someone help > me? > > Everyone can help you except you can give your proper affiliation. > Sincerely, > > BOUTAIBA Farouk > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121219/a04593e3/attachment.html