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Dear Fariba,
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<div class="">I think that test inside Environ has been set with a too tight threshold, compared to the numerical precision of QE. </div>
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<div class="">The easiest solution is to comment out that line of the code: in the file Environ/src/utils_charges.f90, find the subroutine update_environ_charges and put an exclamation mark in front of the line</div>
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</div>
<div class=""> IF ( ABS(local_charge-charges%charge) .GT. 1.D-8 ) CALL errore(sub_name,'Inconsistent integral of total charge',1)</div>
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</div>
<div class="">In my code it is line 228, but I am not 100% sure this is the same as the version of the code you are using. </div>
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</div>
<div class="">This should fix the error. Please let me know if there are other problems.</div>
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</div>
<div class="">Best regards,</div>
<div class=""><br class="">
<div class="">
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Oliviero Andreussi<br class="">
--<br class="">
Assistant Professor<br class="">
Department of Physics<br class="">
University of North Texas<br class="">
<a href="mailto:oliviero.andreussi@unt.edu" class="">Email: oliviero.andreussi@unt.edu</a> </div>
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Phone: +1-(940)-369-5316<br class="">
Skype: olivieroandreussi<br class="">
Web: <a href="https://sites.google.com/site/olivieroandreussi" class="">https://sites.google.com/site/olivieroandreussi</a></div>
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<div><br class="">
<blockquote type="cite" class="">
<div class="">On Nov 5, 2018, at 8:37 AM, Fariba Nazari <<a href="mailto:nazari@iasbs.ac.ir" class="">nazari@iasbs.ac.ir</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class=""><font face="Source Sans Pro, sans-serif" style="caret-color: rgb(0, 0, 0); font-family: "Source Sans Pro", sans-serif; font-size: 13.333333015441895px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="font-size: 10pt;" class="">Dear
All,</span></font>
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I wish to run pw.x with --environ for 2D graphene sheet. The job Crashes by the following error. Would you please let me know What does it mean?</div>
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<div class=""><font face="Source Sans Pro, sans-serif" class=""><span style="font-size: 13.3333px;" class=""><br class="">
</span></font></div>
<div class=""><font face="Source Sans Pro, sans-serif" class=""><span style="font-size: 13.3333px;" class=""> "Error in routine update_environ_charges (1):</span></font></div>
<div class=""><font face="Source Sans Pro, sans-serif" class=""><span style="font-size: 13.3333px;" class=""> Inconsistent integral of total charge"</span></font></div>
</div>
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Regards</div>
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Fariba </div>
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IASBS</div>
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<br class="">
<br class="">
On Sun, 04/11/2018 08:52 PM, Andrea Dal Corso <<a href="mailto:dalcorso@sissa.it" class="">dalcorso@sissa.it</a>> wrote:<br class="">
<blockquote style="margin-left: 10px; padding-left: 10px; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204);" class="">
<div sourcesanspro?,sans-serif;font-size:10pt;?="" class="">Actually space group 33 has only 4a position that requires<br class="">
all three x,y,z coordinates, so the list of wyckoff positions<br class="">
does not contain any info on it.<br class="">
This creates a problem when one gives both the wyckoff<br class="">
letter and the x,y,z coordinates for this group. The easiest solution<span class="Apple-converted-space"> </span><span class="Apple-converted-space"> </span><br class="">
for the moment is to remove the 4d letter from the input which is<span class="Apple-converted-space"> </span><span class="Apple-converted-space"> </span><br class="">
wrong anyway, because it should be 4a.<br class="">
<br class="">
<br class="">
Andrea<br class="">
<br class="">
<br class="">
Quoting Thomas Brumme<span class="Apple-converted-space"> </span><a href="mailto:<thomas.brumme@uni-leipzig.de>" target="_blank" class=""><thomas.brumme@uni-leipzig.de></a>:<br class="">
<br class="">
> Dear Maxim,<br class="">
><br class="">
> please answer also to the list as others also might be able to help.<br class="">
> Maybe even better than me. Space group 33 is not implemented.<br class="">
> If you check the file 'Modules/wypos.f90' you'll see that the case<br class="">
> 33 is missing. I have no idea why, but maybe there is an equivalent<br class="">
> space group? Another simple solution is to use the tools of the<br class="">
> Bilbao side:<br class="">
><br class="">
><span class="Apple-converted-space"> </span><a href="https://na01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.cryst.ehu.es%2Fcgi-bin%2Fcryst%2Fprograms%2Fmcif2vesta%2Findex.php&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C890e90fdd6b6455fb26308d6432c44d1%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C636770254757721164&sdata=047vYITADyhPwNGU6ZiwbekVI9UbpL6VlDMD9dIJv0U%3D&reserved=0" originalsrc="http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php" shash="sqmwGCpdNa8DUobl8o555C0SXqUqjNhGFay09nBmpMCgNvDxIi93f1k5sVH63EP8xE/h7Wbd7YQ73sACzvArX6qMMF6Mtb0mc/r46UVyDuEpsaurkLIeG4lAtK4JbF2G8mi8MkUJMgnIlROs+d5Ajmbg9ntm7B4UsFZMePbgKwg=" data-saferedirecturl="redir.hsp?url=%68%74%74%70%3A%2F%2F%77%77%77%2E%63%72%79%73%74%2E%65%68%75%2E%65%73%2F%63%67%69%2D%62%69%6E%2F%63%72%79%73%74%2F%70%72%6F%67%72%61%6D%73%2F%6D%63%69%66%32%76%65%73%74%61%2F%69%6E%64%65%78%2E%70%68%70" target="_blank" class="">http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php</a><br class="">
><br class="">
> Upload your cif and get the VASP output which you can easily use<br class="">
> as an input for QE.<br class="">
><br class="">
> Thomas<br class="">
><br class="">
><br class="">
> On 11/01/18 18:09, Максим Арсентьев wrote:<br class="">
>> Dear Thomas,<br class="">
>><br class="">
>> I tried PWSCF v.5.4.0 and now the error is:<br class="">
>><br class="">
>> Error in routine wypos (1):<br class="">
>> group not recognized<br class="">
>><br class="">
>> --<span class="Apple-converted-space"> </span><br class="">
>> Best wishes,<br class="">
>> Maxim Arsent'ev, Ph.D. (Chemistry)<br class="">
>> Laboratory of research of nanostructures<br class="">
>> Institute of Silicate Chemistry of RAS<br class="">
>><br class="">
><br class="">
> --<span class="Apple-converted-space"> </span><br class="">
> Dr. rer. nat. Thomas Brumme<br class="">
> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry<br class="">
> Leipzig University<br class="">
> Phillipp-Rosenthal-Strasse 31<br class="">
> 04103 Leipzig<br class="">
><br class="">
> Tel: +49 (0)341 97 36456<br class="">
><br class="">
> email:<span class="Apple-converted-space"> </span><a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank" class="">thomas.brumme@uni-leipzig.de</a><br class="">
<br class="">
<br class="">
<br class="">
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