<div dir="ltr"><div>If I remember correctly ELF works only with norm conserving pseudopotentials.<br><br></div>Prasenjit<br></div><div class="gmail_extra"><br><div class="gmail_quote">On 3 May 2017 at 20:13, Rita Maji <span dir="ltr"><<a href="mailto:rita.maji@niser.ac.in" target="_blank">rita.maji@niser.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div><font color="#888888">Dear Dr. Pablo,<br></font></div><font color="#888888">The problem is coming only for ELF (plot_num =8) calculation , I have also done plot_num=9 and others which are working properly . <br></font></div><font color="#888888">Also I have used same no. of cores for the calculations.<br></font></div><font color="#888888">The elf plot is coming like this, please see the attachment , which I am not able to understand .<br><br></font></div><font color="#888888">Thanks,<br></font></div><font color="#888888">Rita<br></font><div><div><div><div><div><div><span class="m_2825210891143050935gmail-HOEnZb"><font color="#888888"></font></span></div></div></div></div></div></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Wed, May 3, 2017 at 7:15 PM, Pablo García Risueño <span dir="ltr"><<a href="mailto:garcia.risueno@gmail.com" target="_blank">garcia.risueno@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Dear Rita<br><br>By a coincidence, I had a very similar problem today (I use <span class="m_2825210891143050935m_-3814891966737878565gmail-m_-9150058348627814464gmail-il">plot_num=7 instead of 8</span>). Finally, everyth<span class="m_2825210891143050935m_-3814891966737878565gmail-m_-9150058348627814464gmail-il">ing went all right with the input file below.<br><br><br>&INPUTPP<br> filplot='wavefunction700.wfn',<br> kband=700,<br> outdir='./',<br> plot_num=7,<br> kpoint=1,<br> lsign=.true.,<br> spin_component=0,<br>/<br>&plot<br> iflag=3,<br> output_format=5<br> fileout = 'Si35H36-band700.xsf'<br>/<br><br></span></div><span class="m_2825210891143050935m_-3814891966737878565gmail-m_-9150058348627814464gmail-il">Please note that it is necessary that you run pw.x and pp.x with the same number of cores, e.g. using:<br><br> mpirun -np 32 /QE_files/pw.x < <a href="http://scf.in" target="_blank">scf.in</a><br> mpirun -np 32 /QE_files/pp.x < <a href="http://wfcs.in" target="_blank">wfcs.in</a><br><br></span></div><span class="m_2825210891143050935m_-3814891966737878565gmail-m_-9150058348627814464gmail-il">I hope that this can help you. Best regards.<br></span></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="m_2825210891143050935h5">2017-05-02 19:45 GMT+02:00 Rita Maji <span dir="ltr"><<a href="mailto:rita.maji@niser.ac.in" target="_blank">rita.maji@niser.ac.in</a>></span>:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="m_2825210891143050935h5"><div dir="ltr"><div><div><div><div><div>Hi All,<br></div>There is some problem in ELF calculation . following is the input file, can anybody help me .<br><br>&INPUTPP<br> outdir = './tmp'<br> prefix = 'nh3'<br> filplot = 'local'<br> plot_num = 8<br>/<br>&PLOT<br> iflag = 3<br> output_format = 5<br> fileout = 'diff.xsf'<br>/<br><br><br><br><br></div>Thanks,<br></div>Rita<br></div>NISER, BHUBANESWAR<br></div>INDIA<br></div>
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