You need to give the title (a line header ) at the beginning of phonon input file.<br><br><div class="gmail_quote">On Mon, Mar 29, 2010 at 9:47 PM, mohnish pandey <span dir="ltr"><<a href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Dear QE users,<br> 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.<br>
Thanks a lot in advance.<br>
MOHNISH<br><br><b>INPUT FOR SCF CALCULATION</b><br><br>&control<br> calculation='scf',<br> restart_mode='restart',<br> prefix='si'<br> pseudo_dir = '/home/rajpala/Desktop/phonon',<br>
outdir='/home/rajpala/Desktop/phonon'<br> /<br> &system<br> ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1,<br> ecutwfc = 30.0<br> /<br> &electrons<br> mixing_beta = 0.7<br> conv_thr = 1.0d-8<br>
/<br>ATOMIC_SPECIES<br> Si 28.086 SiPBE-rrkj.UPF<br>ATOMIC_POSITIONS<br> Si 0.00 0.00 0.00<br> Si 0.25 0.25 0.25<br>K_POINTS (automatic)<br> 6 6 6 0 0 0<br><br><b>INPUT FOR PH.X </b><br><br>&INPUTPH<br> amass(1)=28.086<br>
outdir='/home/rajpala/Desktop/phonon'<br> prefix='si'<br> tr2_ph=1.0d-14<br> fildyn='si.dynG<br> epsil=.true.<br> /<br>0.0 0.0 0.0<br><br><b>OUTPUT</b><br><br>Program PHONON v.4.1.1 starts ...<br>
Today is 29Mar2010 at 11:24:23 <br><br> Parallel version (MPI)<br><br> Number of processors in use: 1<br><br> Ultrasoft (Vanderbilt) Pseudopotentials<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from phq_readin : error # 1<br> reading inputph namelist<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>p0_16851: p4_error: : 0<br clear="all">
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<br>-- <br>Mohnish Pandey<br>Y6927262,4th Year dual degree student,<br>Department of Chemical Engineering,<br>IIT KANPUR<br>09235721300<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Amandeep Kaur<br>Graduate Student<br>Department of Physics<br>University of California,Davis<br>