[QE-users] 答复: PDOS for isolated gas molecule

[Paolo Giannozzi]

You sent an output from "projwfc.x", clearly showing that parallel
diagonalization (ScaLAPACK) is used for overlap matrices, whose size is
natomwfc x natomwfc. Iterative parallelization used in self-consistency is
a different story.

Paolo


On Thu, Feb 14, 2019 at 9:39 AM LEUNG Clarence <liangxy123 at hotmail.com>
wrote:

> Dear Paolo,
>
> Thanks for your reply.
> But I am not sure, You mean that diagonalization in scf uses 'cg' ? In my
> scf, diagonalization used the default option 'david' .
>
> Clarence
> ------------------------------
> *发件人:* users <users-bounces at lists.quantum-espresso.org> 代表 Paolo
> Giannozzi <p.giannozzi at gmail.com>
> *发送时间:* 2019年2月14日 16:28
> *收件人:* Quantum Espresso users Forum
> *主题:* Re: [QE-users] PDOS for isolated gas molecule
>
>
> 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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-- 
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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