[Pw_forum] HSE Functional

[Paolo Giannozzi]

On Fri, Feb 26, 2016 at 12:45 AM, Francisco Wellery Nunes Silva <
wellery at fisica.ufc.br> 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
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