<html><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body dir="" style="font-size: 10pt; font-family: "Source Sans Pro", sans-serif; background-image: none; background-repeat: repeat; background-attachment: fixed;"><font face="Source Sans Pro, sans-serif"><span style="font-size: 10pt;">Dear All,</span></font><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;">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><div style=""><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"><br></span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> "Error in routine update_environ_charges (1):</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> Inconsistent integral of total charge"</span></font></div></div><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;">Regards</div><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;">Fariba </div><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;">IASBS</div><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;"> <br><!--axi-signature_placeholder--><br>On Sun, 04/11/2018 08:52 PM, Andrea Dal Corso <dalcorso@sissa.it> wrote:<br><blockquote style="margin-left: 10px; padding-left: 10px; border-left: 1px solid #ccc;"><div style="font-family: " source="" sans="" pro",="" sans-serif;="" font-size:="" 10pt;"="">Actually space group 33 has only 4a position that requires<br>all three x,y,z coordinates, so the list of wyckoff positions<br>does not contain any info on it.<br>This creates a problem when one gives both the wyckoff<br>letter and the x,y,z coordinates for this group. The easiest solution <br>for the moment is to remove the 4d letter from the input which is <br>wrong anyway, because it should be 4a.<br><br><br>Andrea<br><br><br>Quoting Thomas Brumme <a href="mailto:<thomas.brumme@uni-leipzig.de>" target="_blank"><thomas.brumme@uni-leipzig.de></a>:<br><br>> Dear Maxim,<br>><br>> please answer also to the list as others also might be able to help.<br>> Maybe even better than me. Space group 33 is not implemented.<br>> If you check the file 'Modules/wypos.f90' you'll see that the case<br>> 33 is missing. I have no idea why, but maybe there is an equivalent<br>> space group? Another simple solution is to use the tools of the<br>> Bilbao side:<br>><br>> <a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php" 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">http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php</a><br>><br>> Upload your cif and get the VASP output which you can easily use<br>> as an input for QE.<br>><br>> Thomas<br>><br>><br>> On 11/01/18 18:09, Максим Арсентьев wrote:<br>>> Dear Thomas,<br>>><br>>> I tried PWSCF v.5.4.0 and now the error is:<br>>><br>>> Error in routine wypos (1):<br>>> group not recognized<br>>><br>>> -- <br>>> Best wishes,<br>>> Maxim Arsent'ev, Ph.D. (Chemistry)<br>>> Laboratory of research of nanostructures<br>>> Institute of Silicate Chemistry of RAS<br>>><br>><br>> -- <br>> Dr. rer. nat. Thomas Brumme<br>> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry<br>> Leipzig University<br>> Phillipp-Rosenthal-Strasse 31<br>> 04103 Leipzig<br>><br>> Tel: +49 (0)341 97 36456<br>><br>> email: <a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a><br><br><br><br>_______________________________________________<br>users mailing list<br><a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" data-saferedirecturl="redir.hsp?url=%68%74%74%70%73%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%6D%61%69%6C%6D%61%6E%2F%6C%69%73%74%69%6E%66%6F%2F%75%73%65%72%73" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div></body></html>