[QE-users] PDOS for isolated gas molecule

[Paolo Giannozzi]

On Thu, Feb 14, 2019 at 9:18 AM LEUNG Clarence <liangxy123 at hotmail.com>
wrote:

When I calculate the PDOS for isolated gas molecule by projwfc.x , it stop
> with an error :
>


>      Error in routine  blk2cyc_zredist (1):
>       nb less than the number of proc
>

you have 2x2  matrices (natomwfc x natomwfc), don't use parallel
diagonalization.
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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