<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hello,<div class=""><br class=""></div><div class="">Have you tried the batch mode of init_lapw?</div><div class=""><br class=""></div><div class=""><blockquote class="">
<tt class=""><b class="">init_lapw -h</b></tt>
</blockquote><div class="">
<br class="webkit-block-placeholder"></div><pre class="">PROGRAM: /zeus/WIEN2k/init_lapw
PURPOSE: initialisation of the l/apw-package WIEN2k
to be called within the case-directory
has to be located in WIEN-executable directory
needs case.struct file
USAGE: init_lapw [OPTIONS] [FLAGS]
FLAGS:
-h/-H -> help
-b -> batch (non-interactive) mode (see possible options below, SGROUP is always ignored)
-sp -> in batch mode: select spin-polarized calculation
OPTIONS:
-red X -> in batch mode: RMT reduction by X % (default: RMT not changed)
-vxc X -> in batch mode: VXC option (default: 13 = PBE )
-ecut X -> in batch mode: energy seperation between core/valence (default: -6.0 Ry)
-rkmax X -> in batch mode: RKMAX (default: 7.0, not changed)
-lvns L -> in batch mode: LVNS_max (default: 4)
-fermit X -> in batch mode: use TEMP with smearing by X Ry (default: TETRA)
-fermits X -> in batch mode: use TEMPS with smearing by X Ry (default: TETRA)
-mix X -> in batch mode: set mixing to X (default: 0.2, not changed)
-numk X -> in batch mode: use X k-points in full BZ (default: 1000)
-s PROGRAM -> start with PROGRAM ($next)
-e PROGRAM -> exit after PROGRAM ($stopafter)
</pre><div class="">Best</div><div class=""><br class=""></div><div class="">
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<div><br class=""><blockquote type="cite" class=""><div class="">Le 28 juil. 2020 à 21:25, Ilias Miroslav, doc. RNDr., PhD. <<a href="mailto:miroslav.ilias@umb.sk" class="">miroslav.ilias@umb.sk</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><div style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class="">Hello,</div><div style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class=""><br class=""></div><div style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class="">I appreciate the web interface for wien2k.</div><div style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class=""><br class=""></div><div style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class="">However, I would like to use pure online commands, without manually entering any data into web interface.</div><div style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class=""><br class=""></div><div style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class="">I tried this sequence of commands below (extracted from web interface with the TiC example), but without success.<br class=""></div><div style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class=""><br class=""></div><div style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class="">inp=TiC.struct<div class=""> instgen_lapw < $inp</div><div class=""> x -d nn</div><div class=""> x sgroup</div><div class=""> x symmetry</div><div class=""> instgen_lapw -s -up</div><div class=""> #kgen 30 1</div><div class=""> x -d kgen</div><div class=""> dstart</div><div class=""> run_lapw -ec 0.0001 -NI</div><br class="">Any help, please ?<br class=""></div><div style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class="">Miro<br class=""></div><span style="caret-color: rgb(0, 0, 0); font-family: Papyrus; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Papyrus; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Papyrus; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Wien mailing list</span><br style="caret-color: rgb(0, 0, 0); font-family: Papyrus; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" style="font-family: Papyrus; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">Wien@zeus.theochem.tuwien.ac.at</a><br style="caret-color: rgb(0, 0, 0); font-family: Papyrus; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" style="font-family: Papyrus; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br style="caret-color: rgb(0, 0, 0); font-family: Papyrus; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Papyrus; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">SEARCH the MAILING-LIST at: </span><a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" style="font-family: Papyrus; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a></div></blockquote></div><br class=""></div></body></html>