Thanks Dear Amandeep...It woked..<br>MOHNISH<br><br><div class="gmail_quote">On Tue, Mar 30, 2010 at 10:27 AM, Amandeep Kaur <span dir="ltr"><<a href="mailto:ackaur@ucdavis.edu">ackaur@ucdavis.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">You need to give the title (a line header ) at the beginning of phonon input file.<br><br><div class="gmail_quote">
<div><div></div><div class="h5">On Mon, Mar 29, 2010 at 9:47 PM, mohnish pandey <span dir="ltr"><<a href="mailto:mohnish.iitk@gmail.com" target="_blank">mohnish.iitk@gmail.com</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div><div></div><div class="h5">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">

<font color="#888888">
<br>-- <br>Mohnish Pandey<br>Y6927262,4th Year dual degree student,<br>Department of Chemical Engineering,<br>IIT KANPUR<br>09235721300<br>
</font><br></div></div>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><font color="#888888"><br><br clear="all"><br>-- <br>Amandeep Kaur<br>Graduate Student<br>Department of Physics<br>University of California,Davis<br>
</font><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br><br clear="all"><br>-- <br>Mohnish Pandey<br>Y6927262,4th Year dual degree student,<br>Department of Chemical Engineering,<br>IIT KANPUR<br>09235721300<br>