<div dir="ltr">   Thank you again !<br></div><div class="gmail_extra"><br><div class="gmail_quote">2016-11-07 16:23 GMT-02:00  <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">yes<br>
<br>
On Monday 2016-11-07 18:08, Luis Ogando wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Date: Mon, 7 Nov 2016 18:08:33<span class=""><br>
From: Luis Ogando <<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>><br>
Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br></span>
Subject: Re: [Wien] run_lapw -hf (complex case)<div><div class="h5"><br>
<br>
Dear Prof. Tran,<br>
<br>
   Thank you for your attention !  <br>
   So, the sequence is the same for the complex and real cases with<br>
non-spin-polarized systems. Am I right ?<br>
   All the best,<br>
                Luis<br>
<br>
<br>
2016-11-07 14:50 GMT-02:00 <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>>:<br>
     It is not necessary to include -c since the x script detects<br>
     automatically if the calculation is complex.<br>
<br>
<br>
     On Monday 2016-11-07 17:28, Luis Ogando wrote:<br>
<br>
           Date: Mon, 7 Nov 2016 17:28:50<br>
           From: Luis Ogando <<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>><br>
           Reply-To: A Mailing list for WIEN2k users<br>
           <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.<wbr>ac.at</a>><br>
           To: A Mailing list for WIEN2k users<br>
           <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.<wbr>ac.at</a>><br>
           Subject: [Wien] run_lapw -hf (complex case)<br>
<br>
           Dear Wien2k community,<br>
<br>
              On page 51 of the User Guide (Wien2k 14.2) one<br>
           can read the following sequence of commands<br>
           corresponding to " run_lapw -hf " for the<br>
           non-spin-polarized and real case:<br>
<br>
            x lapw0 -grr (semilocal exchange)<br>
            x lapw0 (semilocal exchange-correlation)<br>
            x lapw1 (semilocal orbitals)<br>
            x lapw2 (semilocal bands)<br>
            mv case.vectorhf case.vectorhf_old<br>
            x hf (hybrid orbitals)<br>
            cp case.klist_fbz case.klist, cp case.kgen_fbz<br>
           case.kgen<br>
            x lapw2 -hf (hybrid electron density and bands)<br>
            cp case.klist_ibz case.klist, cp case.kgen_ibz<br>
           case.kgen<br>
            x lcore<br>
            x mixer<br>
<br>
              I would like to know the correspondent sequence<br>
           for the non-spin-polarized but complex case. It<br>
           would be the same sequence but including " -c<br>
           " when appropriate ?<br>
              Thank you,<br>
                           Luis<br>
<br>
            <br>
<br>
<br>
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