Thanks Dear Amandeep...It woked.. MOHNISH On Tue, Mar 30, 2010 at 10:27 AM, Amandeep Kaur <ackaur at ucdavis.edu> wrote:
> 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Mohnish Pandey Y6927262,4th Year dual degree student, Department of Chemical Engineering, IIT KANPUR 09235721300 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100330/15224e5e/attachment.htm
