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Hi Gavin,
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<div>The compilation was done with -O0 option. I guess the problem is something else.</div>
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<div>Thanks,</div>
<div>Fhokrul</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo@crimson.ua.edu><br>
<b>Sent:</b> Thursday, April 19, 2018 12:26 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation</font>
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<p>Sorry, I don't know which of the 2016/2017/2018 ifort/mkl versions are more stable as I mentioned before [
<a class="x_moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html" id="LPlnk116053" previewremoved="true">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html</a> ].</p>
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<p>I would probably try the Update 2, Update 4, or try compiling with -O0 as Intel suggested on the webpage:<br>
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<p><a class="x_moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3" id="LPlnk758594" previewremoved="true">https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3</a><br>
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<p>However, as Prof. Blaha and you have hinted at, the problem may be more likely coming from something else:</p>
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<p><a class="x_moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17287.html" id="LPlnk247325" previewremoved="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17287.html</a></p>
<p><a class="x_moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10561.html" id="LPlnk680766" previewremoved="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10561.html</a><br>
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Kind Regards,<br>
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Gavin<br>
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<div class="x_moz-cite-prefix">On 4/19/2018 2:45 AM, Md. Fhokrul Islam wrote:<br>
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Hi Gavin,</div>
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Thank you very much for detailed explanation. I am indeed using intel 2016.0.3.210. Could you please let me know which version is the least buggy version? </div>
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<span style="font-size:12pt; font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; color:rgb(0,0,0)">I am not sure if the problem is with lapwso. All the output files from lapw1 and </span><span style="font-size:12pt; font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; color:rgb(0,0,0)">lapwso
(case.scf1, case.scfso) look ok to me. But case.scf2 files have only these lines:</span></div>
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<span style="font-size:12pt; font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; color:rgb(0,0,0)">----------</span></div>
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<div>case.scf2up</div>
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<div> TEMP.-SMEARING WITH 0.00500 Ry</div>
<div> -S / Kb = -5.64060904</div>
<div> -(T*S)/2 = -0.00705076</div>
<div> Chem Pot = 0.25857200</div>
<div> Bandranges (emin - emax) and occupancy:</div>
<div>:WARN :BAN00001: 1 -9.849452 -7.837911 1.00000000</div>
<div>------------</div>
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<span style="font-size:12pt; font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; color:rgb(0,0,0)">It is bit confusing for me that I am encountering this problem only for this system. As I mentioned in my previous message, I have worked with different
systems </span><span style="font-style:normal; font-weight:400; font-size:16px; font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; color:rgb(0,0,0)">with spin-orbit coupling</span><span style="font-size:12pt; font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; color:rgb(0,0,0)"> (some </span><span style="font-size:12pt; font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; color:rgb(0,0,0)">supercells
containing</span><span style="font-size:12pt; font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; color:rgb(0,0,0)"> </span><span style="font-size:12pt; font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; color:rgb(0,0,0)">more </span><span style="font-size:12pt; font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; color:rgb(0,0,0)">than
25</span><span style="font-size:12pt; font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; color:rgb(0,0,0)">0 atoms) but I didn't have problem with this version of intel.</span></div>
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<span style="font-size:12pt; font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; color:rgb(0,0,0)">Thanks,</span></div>
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<span style="font-size:12pt; font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; color:rgb(0,0,0)">Fhokrul</span></div>
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