<div dir="ltr"><div>It might be the same problem described (and fixed) here: <a href="https://gitlab.com/QEF/q-e/issues/34">https://gitlab.com/QEF/q-e/issues/34</a><br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, May 18, 2018 at 5:28 AM, yyyu200 <span dir="ltr"><<a href="mailto:yyyu200@163.com" target="_blank">yyyu200@163.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Hi all,</div><div>I have get <span style="font-family:arial;white-space:pre-wrap">electron localization function </span>(ELF) and plot the result using VESTA. It looks strange beause the ELF scatters instead of smooth isosurfaces. Attached is my pp.x input and the plot. I test both ultrasoft and norm-conserving pseudopotentials in the scf run but the results are alike. Any suggestions?</div><div><br></div><div>Best,</div><div>Zhenyu</div><div><br></div><div><a href="https://imgsa.baidu.com/forum/pic/item/0f8c981fa8d3fd1ffed1899a3c4e251f94ca5fba.jpg" target="_blank">https://imgsa.baidu.com/forum/<wbr>pic/item/<wbr>0f8c981fa8d3fd1ffed1899a3c4e25<wbr>1f94ca5fba.jpg</a> </div><div><br></div><div style="zoom:1"><div><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">&INPUTPP</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">prefix = 'rutile' ,</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">outdir = './output/' ,</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">filplot = '001_filplot_elf' ,</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">plot_num = 8,</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">/</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">&PLOT</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">nfile = 1 ,</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">filepp(1) = '001_filplot_elf',</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">weight(1) = 1.0,</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">fileout = '001_elf.cube' ,</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">iflag = 3 ,</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">output_format = 6 ,</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">interpolation = 'fourier' ,</span><br style="box-sizing:content-box;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">/</span></div><div><br></div></div></div></div><br>______________________________<wbr>_________________<br>
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