[QE-users] [EXT] Environ-Crash

Andreussi, Oliviero Oliviero.Andreussi at unt.edu
Mon Nov 5 18:17:47 CET 2018

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: oliviero.andreussi at unt.edu<mailto:oliviero.andreussi at unt.edu>
Phone: +1-(940)-369-5316
Skype: olivieroandreussi
Web: https://sites.google.com/site/olivieroandreussi

On Nov 5, 2018, at 8:37 AM, Fariba Nazari <nazari at iasbs.ac.ir<mailto:nazari at iasbs.ac.ir>> 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"

On Sun, 04/11/2018 08:52 PM, Andrea Dal Corso <dalcorso at sissa.it<mailto: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.


Quoting Thomas Brumme <thomas.brumme at uni-leipzig.de><mailto:<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<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: thomas.brumme at uni-leipzig.de<mailto:thomas.brumme at uni-leipzig.de>

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