<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<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,Arial,Helvetica,sans-serif;" dir="ltr">
<p>Hi Gerhard,</p>
<p><br>
</p>
<p>Thanks for your reply. I did full SO initialization for each magnetization direction <span style="font-size: 12pt;">(M). </span></p>
<p><span style="font-size: 12pt;">And just to make sure, I repeated the same calculation twice but each time I got</span></p>
<p><span style="font-size: 12pt;">the same error. </span><span style="font-size: 12pt;">I understand 9 k-point may not give very accurate anisotropy and </span></p>
<p><span style="font-size: 12pt;">I will also </span><span style="font-size: 12pt;">test </span><span style="font-size: 12pt;">with larger k-mesh but my problem is lapwsopara fails only for M </span></p>
<p><span style="font-size: 12pt;">along 001 and </span><span style="font-size: 12pt;">as I mentioned
</span><span style="font-size: 12pt;">for some k-points it couldn't write case.scfso file.</span><span style="font-size: 12pt;"> </span></p>
<p><span style="font-size: 12pt;"><br>
</span></p>
<p><span style="font-size: 12pt;"><br>
</span></p>
<p><span style="font-size: 12pt;">Regards,</span></p>
<p><span style="font-size: 12pt;">Fhokrul</span></p>
<p><span style="font-size: 12pt;"><br>
</span></p>
<br>
<br>
<div style="color: rgb(0, 0, 0);">
<div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_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 Fecher, Gerhard <fecher@uni-mainz.de><br>
<b>Sent:</b> Monday, March 6, 2017 8:07 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] lapwsopara error</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">From your description, it seems you changed only the case.inso but you did not do a full SO initialisation (symmetso, kgen, etc.), did you ?<br>
<br>
By the way, calculation of magnetic anisotropy is a matter of brute force with respect to number of k points etc., and I think that 9 k points only are by far not enough.<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: Wien [wien-bounces@zeus.theochem.tuwien.ac.at] im Auftrag von Md. Fhokrul Islam [fislam@hotmail.com]<br>
Gesendet: Sonntag, 5. März 2017 22:14<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] lapwsopara error<br>
<br>
Hi Prof Blaha and Wien2k users,<br>
<br>
<br>
I am trying to do anisotropy calculation of some magnetic impurities in bulk Sb2Se3 topological<br>
<br>
insulator using force theorem. It works fine if I chose magnetization axis in the xy-plane (1 1 0 in<br>
<br>
case.inso file) but it crashes when magnetization is along z-axis (0 0 1 in case inso). I tried with<br>
<br>
two different types of impurity (Mn and Cr) but in both cases I get the same error message:<br>
<br>
<br>
Output file:<br>
<br>
<br>
** LAPWSO crashed!<br>
51852.372u 93.264s 1:56:04.17 745.8% 0+0k 376+11416648io 12pf+0w<br>
error: command /pfs/nobackup/home/e/eisfh/SRC/Wien2k_16/lapwsopara -up -c uplapwso.def failed<br>
<br>
Error file:<br>
(15 more lapw1 lines above)<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPWSO END<br>
LAPWSO END<br>
LAPWSO END<br>
LAPWSO END<br>
LAPWSO END<br>
forrtl: severe (24): end-of-file during read, unit 30, file /pfs/nobackup/home/e/eisfh/WIEN2k/Sb2Te3/Bulk/MAE_FT/001/1Mn/1Mn.energysoup_1<br>
Image PC Routine Line Source<br>
lapw2c 00000000006E4A9C Unknown Unknown Unknown<br>
lapw2c 0000000000712E75 Unknown Unknown Unknown<br>
lapw2c 0000000000425390 fermi_ 43 fermi_tmp_.F<br>
lapw2c 0000000000454D31 MAIN__ 375 lapw2_tmp_.F<br>
lapw2c 000000000040366E Unknown Unknown Unknown<br>
libc-2.23.so 00002B2573B34830 __libc_start_main Unknown Unknown<br>
lapw2c 0000000000403569 Unknown Unknown Unknown<br>
<br>
I have checked the the size of case.scfso files and clearly 4 of them are much smaller (I have used<br>
9 k-points for both calculations). I have checked one of the files case.scfso_1 and it is incomplete.<br>
It didn't write out energy eigenvalues. The corresponding output files from lapw1, case.scf1up_1 (dn)<br>
are fine. So I am not sure what is the problem. Any help will be much appreciated.<br>
<br>
-rw-r--r-- 1 eisfh folk 15898 Mar 5 17:10 1Mn.scfso_1<br>
-rw-r--r-- 1 eisfh folk 77237 Mar 5 19:04 1Mn.scfso_2<br>
-rw-r--r-- 1 eisfh folk 77349 Mar 5 19:05 1Mn.scfso_3<br>
-rw-r--r-- 1 eisfh folk 77237 Mar 5 18:59 1Mn.scfso_4<br>
-rw-r--r-- 1 eisfh folk 15898 Mar 5 17:10 1Mn.scfso_5<br>
-rw-r--r-- 1 eisfh folk 77237 Mar 5 18:59 1Mn.scfso_6<br>
-rw-r--r-- 1 eisfh folk 15898 Mar 5 17:10 1Mn.scfso_7<br>
-rw-r--r-- 1 eisfh folk 15898 Mar 5 17:10 1Mn.scfso_8<br>
-rw-r--r-- 1 eisfh folk 77250 Mar 5 19:04 1Mn.scfso_9<br>
<br>
<br>
Thanks,<br>
Fhokrul<br>
<br>
<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" id="LPlnk378485" previewremoved="true">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
<div id="LPBorder_GT_14887896586440.8611647751278511" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_14887896586420.23962758526719363" 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_14887896586430.18636066440390797" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;">
<div id="LPRemovePreviewContainer_14887896586430.7519618110292932"></div>
<div id="LPTitle_14887896586430.6140084248298558" 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_14887896586440.7980217723310599" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank" style="text-decoration: none;">Wien -- A Mailing list for WIEN2k users</a></div>
<div id="LPMetadata_14887896586440.38080730379754635" 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;">
zeus.theochem.tuwien.ac.at</div>
<div id="LPDescription_14887896586440.5669091970744489" 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;">
A Mailing list for WIEN2k users. Please post questions, suggestions or comments about WIEN2k ONLY in this list. Please follow the following "Nettiquette" (depending ...</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" id="LPlnk536907" previewremoved="true">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</div>
</span></font></div>
</div>
</body>
</html>