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<p>Hi Prof Blaha and Wien2k users,</p>
<p><br>
</p>
<p>I am trying to do anisotropy calculation of some magnetic impurities in bulk Sb2Se3 topological</p>
<p>insulator using force theorem. It works fine if I chose magnetization axis in the xy-plane (1 1 0 in</p>
<p>case.inso file) but it <span style="font-size: 12pt;">crashes when magnetization is along z-axis (0 0 1 in case inso)</span><span style="font-size: 12pt;">. I tried with </span></p>
<p><span style="font-size: 12pt;">two different types </span><span style="font-size: 12pt;">of impurity (Mn and Cr) but in both </span><span style="font-size: 12pt;">cases I get the same error message:</span></p>
<p><span style="font-size: 12pt;"></span></p>
<p><br>
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<p>Output file:</p>
<p><br>
</p>
<div style="color: rgb(0, 0, 0);"><font size="2"><span style="font-size:10pt;">
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<div>** LAPWSO crashed!</div>
<div>51852.372u 93.264s 1:56:04.17 745.8% 0+0k 376+11416648io 12pf+0w</div>
<div>error: command /pfs/nobackup/home/e/eisfh/SRC/Wien2k_16/lapwsopara -up -c uplapwso.def failed</div>
<div><br>
</div>
<div>Error file:</div>
<div>(15 more lapw1 lines above)</div>
<div>
<div> LAPW1 END</div>
<div> LAPW1 END</div>
<div> LAPW1 END</div>
<div>LAPWSO END</div>
<div>LAPWSO END</div>
<div>LAPWSO END</div>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 13.3333px;">
LAPWSO END</div>
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LAPWSO END</div>
</div>
<div></div>
<div>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</div>
<div>Image PC Routine Line Source</div>
<div>lapw2c 00000000006E4A9C Unknown Unknown Unknown</div>
<div>lapw2c 0000000000712E75 Unknown Unknown Unknown</div>
<div>lapw2c 0000000000425390 fermi_ 43 fermi_tmp_.F</div>
<div>lapw2c 0000000000454D31 MAIN__ 375 lapw2_tmp_.F</div>
<div>lapw2c 000000000040366E Unknown Unknown Unknown</div>
<div>libc-2.23.so 00002B2573B34830 __libc_start_main Unknown Unknown</div>
<div>lapw2c 0000000000403569 Unknown Unknown Unknown</div>
<div><br>
</div>
I have checked the the size of case.scfso files and clearly 4 of them are much smaller (I have used
</div>
<div class="PlainText">9 k-points for both calculations). I have checked one of the files case.scfso_1 and it is incomplete.</div>
<div class="PlainText">It didn't write out energy eigenvalues. The corresponding output files from lapw1, case.scf1up_1 (dn)</div>
<div class="PlainText">are fine. So I am not sure what is the problem. Any help will be much appreciated.</div>
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<div>-rw-r--r-- 1 eisfh folk 15898 Mar 5 17:10 1Mn.scfso_1</div>
<div>-rw-r--r-- 1 eisfh folk 77237 Mar 5 19:04 1Mn.scfso_2</div>
<div>-rw-r--r-- 1 eisfh folk 77349 Mar 5 19:05 1Mn.scfso_3</div>
<div>-rw-r--r-- 1 eisfh folk 77237 Mar 5 18:59 1Mn.scfso_4</div>
<div>-rw-r--r-- 1 eisfh folk 15898 Mar 5 17:10 1Mn.scfso_5</div>
<div>-rw-r--r-- 1 eisfh folk 77237 Mar 5 18:59 1Mn.scfso_6</div>
<div>-rw-r--r-- 1 eisfh folk 15898 Mar 5 17:10 1Mn.scfso_7</div>
<div>-rw-r--r-- 1 eisfh folk 15898 Mar 5 17:10 1Mn.scfso_8</div>
<div>-rw-r--r-- 1 eisfh folk 77250 Mar 5 19:04 1Mn.scfso_9</div>
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<div class="PlainText">Thanks,</div>
<div class="PlainText">Fhokrul</div>
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