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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="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html</a>
].</p>
<p><br>
</p>
<p>I would probably try the Update 2, Update 4, or try compiling
with -O0 as Intel suggested on the webpage:<br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3">https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3</a><br>
</p>
<p><br>
</p>
<p>However, as Prof. Blaha and you have hinted at, the problem may
be more likely coming from something else:</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17287.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17287.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10561.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10561.html</a><br>
</p>
<br>
Kind Regards,<br>
<br>
Gavin<br>
<br>
<div class="moz-cite-prefix">On 4/19/2018 2:45 AM, Md. Fhokrul Islam
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CY1PR13MB009346C6603E7D213394A4F4D3B50@CY1PR13MB0093.namprd13.prod.outlook.com">
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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);"><br>
</span></div>
<div style="font-style: normal; font-variant-ligatures: normal;
font-variant-caps: normal; font-weight: 400; font-size: 12pt;
font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont;
color: rgb(0, 0, 0);">
<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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font-variant-caps: normal; font-weight: 400; font-size: 12pt;
font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont;
color: rgb(0, 0, 0);">
<span style="font-size: 12pt; font-family: Calibri, Helvetica,
sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);"><br>
</span></div>
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font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont;
color: rgb(0, 0, 0);">
<span style="font-size: 12pt; font-family: Calibri, Helvetica,
sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);">----------</span></div>
<div style="font-style: normal; font-variant-ligatures: normal;
font-variant-caps: normal; font-weight: 400; font-size: 12pt;
font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont;
color: rgb(0, 0, 0);">
<span style="font-size: 12pt; font-family: Calibri, Helvetica,
sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);">
<div>case.scf2up</div>
<div><br>
</div>
<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>
<br>
</span></div>
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color: rgb(0, 0, 0);">
<span style="font-size: 12pt; font-family: Calibri, Helvetica,
sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);"><br>
</span></div>
<div style="font-style: normal; font-variant-ligatures: normal;
font-variant-caps: normal; font-weight: 400; font-size: 12pt;
font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont;
color: rgb(0, 0, 0);">
<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-variant-ligatures: normal; font-variant-caps:
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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color: rgb(0, 0, 0);">
<span style="font-size: 12pt; font-family: Calibri, Helvetica,
sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);"><br>
</span></div>
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font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont;
color: rgb(0, 0, 0);">
<span style="font-size: 12pt; font-family: Calibri, Helvetica,
sans-serif, serif, EmojiFont; color: rgb(0, 0, 0);"><br>
</span></div>
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color: rgb(0, 0, 0);">
<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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color: rgb(0, 0, 0);">
<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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