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 <[email protected]> 代表 Paolo Giannozzi <[email protected]> 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 <[email protected]<mailto:[email protected]>> 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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