[QE-users] Environ-Crash

[Fariba Nazari]

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 <dalcorso at sissa.it> 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 <thomas.brumme at uni-leipzig.de>:
> 
> > 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
> >
> > 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: thomas.brumme at uni-leipzig.de
> 
> 
> 
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