On Fri, Feb 26, 2016 at 12:45 AM, Francisco Wellery Nunes Silva <
[email protected]> wrote:
>
> I'm trying to run a MoS2 band structure calculation using QE 5.1, with HSE
> as functional, also noncollinear spin and SOC are considered.
>
The SCF cycle goes fine apparently, however in the end of the calculation
> the program crashes, with the error.
>
> from calbec : error # 3 size mismatch
>
if you try the latest version (something that everybody should be in case
of trouble, and also in case of no trouble), you will get a different and
more explicit error:
PAW and hybrid XC not tested
and if you comment out that check, you get this other:
Noncolinear hybrid XC for USPP not implemented
If you comment out also this one, than you get the message
from calbec : error # 3 size mismatch
Moral of the story: if you have options B and C that add complexity to the
basic calculation A, implementing A+B and A+C does not guarantee that A+B+C
will work
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
