<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr"><div><div><div>Dear Dr. Gupta,<br><br></div> When you calculated the energy for each one of the supercells generated by phonopy, did you use the "-fc" option for force convergence in the "run_lapw" command ?<br></div> All the best,<br></div> Luis<br><br><br></div><div class="gmail_extra"><br><div class="gmail_quote">2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA <span dir="ltr"><<a href="mailto:pg201381002@iitj.ac.in" target="_blank">pg201381002@iitj.ac.in</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear sir<br><div class="gmail_quote"><div dir="ltr"><div>I want to calculate the phonon spectrum of ZnS using the phonopy 1.10.0. so in this order, i followed these steps:<br></div><div>mkstruct <br></div><div>init_lapw<br>phonopy --wien2k -c ZnS.struct -d --dim="2 2 2"<br></div><div>so it generate the four files <br>ZnS.structS-001<br></div><div>ZnS.structS-002<br>ZnS.structS-003<br>ZnS.structS-004<br></div><div>after this process, i calculated the scf file of each struct file by making directory of each struct file separetly then copy into the ZnS directory then i would like to compute the total force so i gave the command " phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf "<br></div> which showing the following error <br><br>[ambeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf<br> _ <br> _ __ | |__ ___ _ __ ___ _ __ _ _ <br> | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |<br> | |_) | | | | (_) | | | | (_) || |_) | |_| |<br> | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |<br> |_| |_| |___/<br> 1.10.0<br><br>**********************************************************<br>**** Wien2k FORCE_SETS support is experimental. ****<br>**** Your feedback would be appreciated. ****<br>**********************************************************<br>It is assumed that there is no symmetrically-equivalent atoms in <br>'1.scf' at wien2k calculation.<br><br>Drift force of 1.scf<br> 0.00053796 -0.00033949 -0.08833666<br>This drift force was subtracted from forces.<br>2.scf does not contain necessary information.<br>Plese check if there are "FGL" lines with<br>"total forces" are required.<br>FORCE_SETS could not be created.<br> _ <br> ___ _ __ __| |<br> / _ \ '_ \ / _` |<br> | __/ | | | (_| |<br> \___|_| |_|\__,_|<span class="HOEnZb"><font color="#888888"><span><font color="#888888"><br><div><div><div><div><div><br>-- <br><div data-smartmail="gmail_signature"><div dir="ltr"><b style="background-color:rgb(255,255,255)"><font color="#0000ff">Goutam Kumar Gupta</font></b><div><div><b style="background-color:rgb(255,255,255)"><font color="#0000ff">Mob:8561995547</font></b></div></div></div></div>
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