<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>Thanks a lot!<br><br>Tianji</div><div><br>On Feb 9, 2018, at 12:29 PM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br><br></div><blockquote type="cite"><div><div dir="ltr">line 232 of PWCOND/src/compbs.f90, no quick fix (and not even a slow one, unless somebody who knows the code has a look)<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Feb 9, 2018 at 4:26 PM, zhout2 <span dir="ltr"><<a href="mailto:zhout2@rpi.edu" target="_blank">zhout2@rpi.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Paolo,<br>
<br>
Thank you very much for your reply!<br>
Could you tell me which routine is involved, and is there a quick fix?<br>
<br>
Best wishes,<br>
Tianji<br>
<div><div class="h5"><br>
<br>
On 2018-02-09 08:12, Paolo Giannozzi wrote:<br>
> On Fri, Jan 26, 2018 at 4:27 PM, Paolo Giannozzi<br>
> <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br>
><br>
>> There are compiler options that catch invalid operations (e.g. -fpe0<br>
>> for Intel compiler)<br>
><br>
> well, no, -fpe-all=0. There is actually a division by zero. Thank you<br>
> for reporting this<br>
><br>
> Paolo<br>
><br>
> <br>
><br>
>> Paolo<br>
>><br>
>> On Fri, Jan 26, 2018 at 6:09 AM, zhout2 <<a href="mailto:zhout2@rpi.edu">zhout2@rpi.edu</a>> wrote:<br>
>><br>
>>> Dear QE community,<br>
>>><br>
>>> I was using pwcond.x to do conductance calculations for metals,<br>
>>> which were successful in many systems, but failed in a few others,<br>
>>> in which cases the calculated transmission coefficients are -NAN,<br>
>>> as below:<br>
>>><br>
>>> to transmit<br>
>>> Band j to band i transmissions and reflections:<br>
>>> j i |T_ij|^2 |R_ij|^2<br>
>>><br>
>>> 1 --> 1 -NAN -NAN<br>
>>> 1 --> 2 -NAN -NAN<br>
>>> ...<br>
>>> 1 --> 7 -NAN -NAN<br>
>>> Total T_j, R_j = -NAN -NAN<br>
>>><br>
>>> As the calculations were not interrupted and no error message was<br>
>>> given, I am struggling to find the cause of error. Could someone<br>
>>> offer some insight?<br>
>>><br>
>>> I have tried qe 5.1, 5.4 and 6.1, yet this error always appeared.<br>
>>> The crystal structure I used should be correct, because for some<br>
>>> other elements the calculations were successful. I'm attaching<br>
>>> both scf and pwcond files, though there was nothing wrong I could<br>
>>> notice with the scf step.<br>
>>><br>
>>> Thanks and best regards,<br>
>>><br>
>>> Tianji<br>
>>><br>
>>> Tianji Zhou<br>
>>> Department of Materials Science and Engineering<br>
>>> Rensselaer Polytechnic Institute<br>
>>><br>
>>> ______________________________<wbr>_________________<br>
>>> Pw_forum mailing list<br>
>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
</div></div>>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a> [1]<br>
<span class="">>><br>
>> --<br>
>><br>
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
</span>>> Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a> [2], fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a> [3]<br>
<span class="">><br>
> --<br>
><br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
><br>
><br>
><br>
</span>> Links:<br>
> ------<br>
> [1] <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
> [2] <a href="tel:+39%200432%20558216">tel:+39%200432%20558216</a><br>
> [3] <a href="tel:+39%200432%20558222">tel:+39%200432%20558222</a><br>
<div class="HOEnZb"><div class="h5">><br>
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</div>
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