<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p>Thanks, Gavin. You are right about the mixer patch. It works now.</p>
<p><br>
</p>
<p><br>
</p>
<p>Fhokrul</p>
<br>
<br>
<div style="color: rgb(0, 0, 0);">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo@crimson.ua.edu><br>
<b>Sent:</b> Wednesday, October 4, 2017 2:24 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] mixer error with gfortran</font>
<div> </div>
</div>
<div>
<p>It looks like you are using WIEN2k 14.2. Do you have the mixer write patch applied:<br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13760.html" id="LPlnk560599" previewremoved="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13760.html</a></p>
<div id="LPBorder_GT_15071488554180.6354609210815036" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_15071488554150.5666816248402906" role="presentation" cellspacing="0" style="width: 90%; background-color: rgb(255, 255, 255); position: relative; overflow: auto; padding-top: 20px; padding-bottom: 20px; margin-top: 20px; border-top: 1px dotted rgb(200, 200, 200); border-bottom: 1px dotted rgb(200, 200, 200);">
<tbody>
<tr valign="top" style="border-spacing: 0px;">
<td id="TextCell_15071488554160.9835415420707814" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;">
<div id="LPRemovePreviewContainer_15071488554160.6608255801172143"></div>
<div id="LPTitle_15071488554160.7037660783477995" style="top: 0px; color: rgb(0, 120, 215); font-weight: normal; font-size: 21px; font-family: wf_segoe-ui_light, "Segoe UI Light", "Segoe WP Light", "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; line-height: 21px;">
<a id="LPUrlAnchor_15071488554170.20101789163319306" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13760.html" target="_blank" style="text-decoration: none;">Re: [Wien] (no subject) - The Mail Archive</a></div>
<div id="LPMetadata_15071488554170.16452090104774153" style="margin: 10px 0px 16px; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 14px;">
www.mail-archive.com</div>
<div id="LPDescription_15071488554170.2008484304426048" style="display: block; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 20px; max-height: 100px; overflow: hidden;">
Ok, thanks. I will make that change to "write(21" in my WIEN2k code to be consistent with the next release. Chibani, if it helps, attached is the new mixer.patch file.</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
<p></p>
<p><br>
</p>
<p>There might have been other bugs too [ <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/" id="LPlnk96310" previewremoved="true">
http://susi.theochem.tuwien.ac.at/reg_user/updates/</a> ]. Have you tried a new WIEN2k version? The new version might have a code fix.</p>
<div id="LPBorder_GT_15071488554670.20019437019523267" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_15071488554650.3917075793052447" role="presentation" cellspacing="0" style="width: 90%; background-color: rgb(255, 255, 255); position: relative; overflow: auto; padding-top: 20px; padding-bottom: 20px; margin-top: 20px; border-top: 1px dotted rgb(200, 200, 200); border-bottom: 1px dotted rgb(200, 200, 200);">
<tbody>
<tr valign="top" style="border-spacing: 0px;">
<td id="TextCell_15071488554660.6482039596901852" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;">
<div id="LPRemovePreviewContainer_15071488554660.4787494979184914"></div>
<div id="LPTitle_15071488554660.06491312439947561" style="top: 0px; color: rgb(0, 120, 215); font-weight: normal; font-size: 21px; font-family: wf_segoe-ui_light, "Segoe UI Light", "Segoe WP Light", "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; line-height: 21px;">
<a id="LPUrlAnchor_15071488554660.7159116403969268" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/" target="_blank" style="text-decoration: none;">WIEN2k-Update information:</a></div>
<div id="LPMetadata_15071488554660.8668733057686653" style="margin: 10px 0px 16px; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 14px;">
susi.theochem.tuwien.ac.at</div>
<div id="LPDescription_15071488554660.7045868288291774" style="display: block; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 20px; max-height: 100px; overflow: hidden;">
WIEN2k-Update information: Current version: WIEN2k_17.1 . Version 17.1 is an important update. There are a couple of bug fixes (some of them can be severe) and ...</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
<p></p>
<p><br>
</p>
<div class="moz-cite-prefix">On 10/4/2017 8:17 AM, Md. Fhokrul Islam wrote:<br>
</div>
<blockquote type="cite">
<div id="divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:#000000; font-family:Calibri,Helvetica,sans-serif">
<p>Hi Marks,</p>
<p><br>
</p>
<p>Thanks you for your reply. I did check Tic.scf1up/dn, TiC.scf2up/dn and TiC.lapwso files but all of these</p>
<p>files look ok. There is no error. Only error message I got in TiC.dayfile that I mentioned earlier:</p>
<p><br>
</p>
<p><span style="font-size:12pt">Last three line of TiC.dayfile:</span></p>
<p><span style="font-size:12pt"><br>
</span></p>
<p><span style="font-size:12pt">> lcore -dn (15:43:38) 0.017u 0.003s 0:00.13 7.6% 0+0k 0+264io 0pf+0w</span><br>
</p>
<div>> mixer (15:43:38) 0.037u 0.007s 0:00.13 23.0% 0+0k 0+32io 0pf+0w</div>
<div>error: command /bionano2/Wien2k14.2/mixer mixer.def failed</div>
<div><br>
</div>
<p>As I mentioned earlier it occurs only when I do spin-orbit calculation.</p>
<p><br>
</p>
<p><br>
</p>
<p>Thanks,</p>
<p>Fhokrul</p>
<br>
<br>
<div style="color:rgb(0,0,0)">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">
<wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf of Laurence Marks <a class="moz-txt-link-rfc2396E" href="mailto:L-marks@northwestern.edu">
<L-marks@northwestern.edu></a><br>
<b>Sent:</b> Wednesday, October 4, 2017 11:38 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] mixer error with gfortran</font>
<div> </div>
</div>
<div>
<div dir="auto">Normally this means that one of the other programs (lapwso, lapw2 etc) crashed. Please check the *.error files & *.dayfile<br>
<br>
<div>---<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" id="LPlnk158145" previewremoved="true">http://www.numis.northwestern.edu</a>
<div id="LPBorder_GT_15071243360150.6701425275446076" style="margin-bottom:20px; overflow:auto; width:100%; text-indent:0px" contenteditable="false">
<table id="LPContainer_15071243360130.8669193534401509" cellspacing="0" style="width:90%; background-color:rgb(255,255,255); overflow:auto; padding-top:20px; padding-bottom:20px; margin-top:20px; border-top:1px dotted rgb(200,200,200); border-bottom:1px
dotted rgb(200,200,200)">
<tbody>
<tr valign="top" style="border-spacing:0px">
<td id="TextCell_15071243360140.004949716114749592" colspan="2" style="vertical-align:top; padding:0px; display:table-cell">
<div id="LPTitle_15071243360140.7616811971897837" style=""><a id="LPUrlAnchor_15071243360140.24252894412819215" href="http://www.numis.northwestern.edu/" target="_blank" style="text-decoration:none">Marks Group</a></div>
<div id="LPMetadata_15071243360140.1997821650021947" style=""><a class="moz-txt-link-abbreviated" href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div>
<div id="LPDescription_15071243360140.9124560241451638" style="display:block; color:rgb(102,102,102); font-weight:normal; font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; font-size:14px; line-height:20px; max-height:100px; overflow:hidden">
The Marks Research Group. Welcome to the Marks Research Group. We work on a wide range of different topics involving nanoscale materials, combining advanced ...</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu" id="LPlnk447474" previewremoved="true">
http://MURI4D.numis.northwestern.edu</a>
<div id="LPBorder_GT_15071243653750.7458775002930049" style="margin-bottom:20px; overflow:auto; width:100%; text-indent:0px" contenteditable="false">
<table id="LPContainer_15071243653730.9788862813345216" cellspacing="0" style="width:90%; background-color:rgb(255,255,255); overflow:auto; padding-top:20px; padding-bottom:20px; margin-top:20px; border-top:1px dotted rgb(200,200,200); border-bottom:1px
dotted rgb(200,200,200)">
<tbody>
<tr valign="top" style="border-spacing:0px">
<td id="ImageCell_15071243653730.5188014781016619" colspan="1" style="width:250px; display:table-cell; padding-right:20px">
<div id="LPImageContainer_15071243653730.8191680497174008" style="background-color:rgb(255,255,255); height:100px; margin:auto; display:table; width:250px">
<a id="LPImageAnchor_15071243653740.4360618680487134" href="http://muri4d.numis.northwestern.edu/" target="_blank" style="display:table-cell; text-align:center"><img id="LPThumbnailImageID_15071243653740.7806743196852457" height="100" width="250" style="display:inline-block; max-width:250px; max-height:250px; height:100px; width:250px; border-width:0px; vertical-align:bottom" src="http://www.numis.northwestern.edu/MURI/Images/Complexities.jpg"></a></div>
</td>
<td id="TextCell_15071243653740.6743130909708726" colspan="2" style="vertical-align:top; padding:0px; display:table-cell">
<div id="LPTitle_15071243653740.13278819730606983" style=""><a id="LPUrlAnchor_15071243653750.5467132530140995" href="http://muri4d.numis.northwestern.edu/" target="_blank" style="text-decoration:none">Understanding Corrosion in 4D</a></div>
<div id="LPMetadata_15071243653750.24673274459070282" style="">muri4d.numis.northwestern.edu</div>
<div id="LPDescription_15071243653750.026487367988955457" style="display:block; color:rgb(102,102,102); font-weight:normal; font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; font-size:14px; line-height:20px; max-height:100px; overflow:hidden">
HOME Vision; Foci. NiAl Alloys; MoSi Alloys; Aqueous Corrosion; Tools. Atomic 3D Tomography; In-Situ Microscopy; Multiscale Computation; Scanning Probe; Pico Scale ...</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
Partner of the CFW 100% gender equity project, <a href="http://www.cfw.org/100-percent" id="LPlnk236671" previewremoved="true">
www.cfw.org/100-percent</a>
<div id="LPBorder_GT_15071243675220.03278829034021591" style="margin-bottom:20px; overflow:auto; width:100%; text-indent:0px" contenteditable="false">
<table id="LPContainer_15071243675180.9382664203956956" cellspacing="0" style="width:90%; background-color:rgb(255,255,255); overflow:auto; padding-top:20px; padding-bottom:20px; margin-top:20px; border-top:1px dotted rgb(200,200,200); border-bottom:1px
dotted rgb(200,200,200)">
<tbody>
<tr valign="top" style="border-spacing:0px">
<td id="TextCell_15071243675200.7219327732877199" colspan="2" style="vertical-align:top; padding:0px; display:table-cell">
<div id="LPTitle_15071243675200.6542644628853909" style=""><a id="LPUrlAnchor_15071243675210.8999512512713135" href="http://www.cfw.org/100-percent" target="_blank" style="text-decoration:none">100 Percent Project - Chicago Foundation for Women</a></div>
<div id="LPMetadata_15071243675210.5720982019183345" style=""><a class="moz-txt-link-abbreviated" href="http://www.cfw.org">www.cfw.org</a></div>
<div id="LPDescription_15071243675220.22690332679108693" style="display:block; color:rgb(102,102,102); font-weight:normal; font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; font-size:14px; line-height:20px; max-height:100px; overflow:hidden">
The 100% Project About a year ago, we began a series of conversations with Chicagoans from every walk of life—women and men, young and old, …</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
Co-Editor, Acta Cryst A<br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Oct 4, 2017 06:36, "Md. Fhokrul Islam" <<a href="mailto:fislam@hotmail.com">fislam@hotmail.com</a>> wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex; border-left:1px #ccc solid; padding-left:1ex">
<div dir="ltr">
<div id="m_5383240467835612983divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:#000000; font-family:Calibri,Helvetica,sans-serif">
<p>Hi Wien2k users,</p>
<p><br>
</p>
<p>I am trying to do TiC calculation as mentioned in the userguide with Wien2k compiled with gfortran.</p>
<p>It works fine without spin-orbit (SO) coupling but if I add SO it crashes in the 1st cycle with 'mixer error'.</p>
<p><br>
</p>
<p><span>error: command /bionano2/Wien2k14.2/mixer mixer.def failed</span> </p>
<p><br>
</p>
<p>There is no other error message or error file. <span style="font-size:12pt">However, if I do the same TiC calculation in another </span></p>
<p><span style="font-size:12pt">machine with an intel compiled Wien2k, this problem </span><span style="font-size:12pt">does not arise. S</span><span style="font-size:12pt">o I am not sure </span><span style="font-size:12pt">why there </span></p>
<p><span style="font-size:12pt">is a mixer error with gfortran for TiC when I do spin-orbit calculation. </span></p>
<p><span style="font-size:12pt"><br>
</span></p>
<p><span style="font-size:12pt"></span></p>
<p style=""><span style="font-size:12pt">I tried another test </span><span style="font-size:12pt">calculation with </span><span style="font-size:12pt">GaAs but this one </span><span style="font-size:12pt">works fine with gfortran. </span></p>
<p style=""><span style="font-size:12pt"><br>
</span></p>
<p style=""><span style="font-size:12pt">Any suggestion will be appreciated.</span></p>
<p style=""><span style="font-size:12pt"><br>
</span></p>
<p style=""><span style="font-size:12pt"><br>
</span></p>
<p style=""><span style="font-size:12pt">Thanks,</span></p>
<p style=""><span style="font-size:12pt">Fhokrul</span></p>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</body>
</html>