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

[LEUNG Clarence]

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<mailto: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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