[QE-users] PBE0 hybrid functional calculation: Error in routine vcut_init (1): non-orthorombic case untested

[Paolo Giannozzi]

On 15/04/2023 17:05, jiale shen wrote:

>      Error in routine vcut_init (1):
>       non-orthorombic case untested

>      ibrav=  2

this means FCC lattice: the three axis are not orthogonal. The 
"exxdiv_treatment" you selected:

>      exxdiv_treatment='vcut_ws'

requires that the three axis are orthogonal (or, more exactly: nobody 
has ever tested that it works if axis are not orthogonal). Admittedly 
the error message could be more informative and more correctly spelled

Paolo

> I only made minor parameter tweaks based on the original one, which I 
> think should not be the key cause of this error. How can I modify my 
> parameters to run smoothly?I would appreciate it if anyone could solve 
> this problem.
> 
> --
> 
> Best Regards
> Jiale Shen
> Ph.D. Student**
> 
> Beijing Institute of Technology
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216