<html><head></head><body><div style="color:#000; background-color:#fff; font-family:Helvetica Neue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1461654630766_7611">In addition to Dr. Abo's suggestion, one may use this command:</div><div id="yui_3_16_0_ym19_1_1461654630766_8048" dir="ltr"><span id="yui_3_16_0_ym19_1_1461654630766_7955" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%">printf</span><span id="yui_3_16_0_ym19_1_1461654630766_7956" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%"> </span><span id="yui_3_16_0_ym19_1_1461654630766_7957" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%">‘2000\n1\n</span><span id="yui_3_16_0_ym19_1_1461654630766_7961" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%">’
| x kgen<br></span></div><div id="yui_3_16_0_ym19_1_1461654630766_7934"><br></div><div id="yui_3_16_0_ym19_1_1461654630766_7933">This is pretty useful as it allows communicating with WIEN2k through script.</div><div id="yui_3_16_0_ym19_1_1461654630766_8262"><br></div><div id="yui_3_16_0_ym19_1_1461654630766_8261">This is, for example, how I set up antiferromagnetic case for three atoms:<br></div><div id="yui_3_16_0_ym19_1_1461654630766_7795" dir="ltr"><span id="yui_3_16_0_ym19_1_1461654630766_7758" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%">printf</span><span id="yui_3_16_0_ym19_1_1461654630766_7759" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%"> </span><span id="yui_3_16_0_ym19_1_1461654630766_7760" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%">‘u\</span><span id="yui_3_16_0_ym19_1_1461654630766_7761" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%">nd</span><span id="yui_3_16_0_ym19_1_1461654630766_7762" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%">\</span><span id="yui_3_16_0_ym19_1_1461654630766_7763" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%">nn</span><span id="yui_3_16_0_ym19_1_1461654630766_7764" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%">\n’
| </span><span id="yui_3_16_0_ym19_1_1461654630766_7765" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%">instgen_lapw</span><span id="yui_3_16_0_ym19_1_1461654630766_7766" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%"> -ask -s</span></div><div id="yui_3_16_0_ym19_1_1461654630766_8260" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1461654630766_8401" dir="ltr">Best regards,<br><span id="yui_3_16_0_ym19_1_1461654630766_7766" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%"></span></div><div id="yui_3_16_0_ym19_1_1461654630766_8259" dir="ltr"><span id="yui_3_16_0_ym19_1_1461654630766_7766" style="font-size:14.0pt;font-family:Arial;mso-ascii-font-family:Arial;mso-fareast-font-family:"ＭＳ Ｐゴシック";mso-bidi-font-family:"ＭＳ Ｐゴシック";color:black;mso-color-index:1;mso-font-kerning:12.0pt;language:en-US;mso-style-textfill-type:solid;mso-style-textfill-fill-themecolor:text1;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:100.0%">Yevgen<br></span></div><div id="yui_3_16_0_ym19_1_1461654630766_7794"><br></div><div id="yui_3_16_0_ym19_1_1461654630766_7793"><br></div><div id="yui_3_16_0_ym19_1_1461654630766_7739"><br></div><div id="yui_3_16_0_ym19_1_1461654630766_7610"><br></div><div id="yui_3_16_0_ym19_1_1461654630766_7609">------------------------------</div><div class="qtdSeparateBR"><br><br></div><div style="display: block;" id="yui_3_16_0_ym19_1_1461654630766_6487" class="yahoo_quoted"><div id="yui_3_16_0_ym19_1_1461654630766_6486" style="font-family: Helvetica Neue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"><div id="yui_3_16_0_ym19_1_1461654630766_6485" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"><div id="yui_3_16_0_ym19_1_1461654630766_6489" class="y_msg_container"><br>Message: 6<br>Date: Sun, 24 Apr 2016 10:15:13 +0530<br>From: "Dr. K. C. Bhamu" <<a id="yui_3_16_0_ym19_1_1461654630766_7738" ymailto="mailto:kcbhamu85@gmail.com" href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>><br>To: A Mailing list for WIEN2k users <<a id="yui_3_16_0_ym19_1_1461654630766_7796" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>Subject: Re: [Wien] how to increase number of k points through script<br> [Revised]<br>Message-ID:<br> <CAJYci+QBT-o6B7KSYW4s1=<a id="yui_3_16_0_ym19_1_1461654630766_7935" ymailto="mailto:kZQYRvb3qYaqRMSaLRJ3aUpUzdgA@mail.gmail.com" href="mailto:kZQYRvb3qYaqRMSaLRJ3aUpUzdgA@mail.gmail.com">kZQYRvb3qYaqRMSaLRJ3aUpUzdgA@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>Thank you Gavin<br>Its working<br><br>Sincerely<br>Bhamu<br><br><br><br><br>On Sun, Apr 24, 2016 at 2:07 AM, Gavin Abo <<a id="yui_3_16_0_ym19_1_1461654630766_7620" ymailto="mailto:gsabo@crimson.ua.edu" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br><br>> Have you tried creating a temporary file (e.g., named kgenpt) containing<br>> the number of k-points value followed by redirecting the file as input to<br>> "x kgen"? That might work. For example, if want "x kgen" to run with 2000<br>> k-points, you could try adding to the job script:<br>><br>> echo "2000" > kgenpt<br>> x kgen < kgenpt<br>><br>> On 4/23/2016 2:03 PM, Dr. K. C. Bhamu wrote:<br>><br>> Yes, agreed!!!<br>><br>> Then how to increase the k-points for optic program through job script?<br>> Because in job file we can mention only "x kgen" but then what about the<br>> number that we need to define?<br>><br>> Sincerely<br>> Bhamu<br>><br>><br>> ------------------------------------------------<br>> Dr. K. C. Bhamu<br>> (UGC-Dr. D. S. Kothari Postdoc Fellow)<br>> Department of Physics<br>> Goa University, Goa-403 206<br>> India<br>> Mob. No. +91-9975238952<br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a id="yui_3_16_0_ym19_1_1461654630766_7584" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> SEARCH the MAILING-LIST at:<br>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>><br><br></div> </div> </div> </div></div></body></html>