Dear Fariba,
I think that test inside Environ has been set with a too tight threshold,
compared to the numerical precision of QE.
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
IF ( ABS(local_charge-charges%charge) .GT. 1.D-8 ) CALL
errore(sub_name,'Inconsistent integral of total charge',1)
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.
This should fix the error. Please let me know if there are other problems.
Best regards,
Oliviero Andreussi
--
Assistant Professor
Department of Physics
University of North Texas
Email: [email protected]<mailto:[email protected]>
Phone: +1-(940)-369-5316
Skype: olivieroandreussi
Web: https://sites.google.com/site/olivieroandreussi
On Nov 5, 2018, at 8:37 AM, Fariba Nazari
<[email protected]<mailto:[email protected]>> wrote:
Dear All,
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?
"Error in routine update_environ_charges (1):
Inconsistent integral of total charge"
Regards
Fariba
IASBS
On Sun, 04/11/2018 08:52 PM, Andrea Dal Corso
<[email protected]<mailto:[email protected]>> wrote:
Actually space group 33 has only 4a position that requires
all three x,y,z coordinates, so the list of wyckoff positions
does not contain any info on it.
This creates a problem when one gives both the wyckoff
letter and the x,y,z coordinates for this group. The easiest solution
for the moment is to remove the 4d letter from the input which is
wrong anyway, because it should be 4a.
Andrea
Quoting Thomas Brumme
<[email protected]><mailto:<[email protected]>>:
> Dear Maxim,
>
> please answer also to the list as others also might be able to help.
> Maybe even better than me. Space group 33 is not implemented.
> If you check the file 'Modules/wypos.f90' you'll see that the case
> 33 is missing. I have no idea why, but maybe there is an equivalent
> space group? Another simple solution is to use the tools of the
> Bilbao side:
>
> http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php<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>
>
> Upload your cif and get the VASP output which you can easily use
> as an input for QE.
>
> Thomas
>
>
> On 11/01/18 18:09, Максим Арсентьев wrote:
>> Dear Thomas,
>>
>> I tried PWSCF v.5.4.0 and now the error is:
>>
>> Error in routine wypos (1):
>> group not recognized
>>
>> --
>> Best wishes,
>> Maxim Arsent'ev, Ph.D. (Chemistry)
>> Laboratory of research of nanostructures
>> Institute of Silicate Chemistry of RAS
>>
>
> --
> Dr. rer. nat. Thomas Brumme
> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
> Leipzig University
> Phillipp-Rosenthal-Strasse 31
> 04103 Leipzig
>
> Tel: +49 (0)341 97 36456
>
> email: [email protected]<mailto:[email protected]>
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