On Sat, Jan 7, 2017 at 9:50 AM, [email protected] <[email protected]> wrote:
> In the manual, I found increasing the diago_david_ndim can lead > to a faster calculation. Can I obtain a very high speed-up by endlessly > increasing > the value of diago_david_ndim as long as the memory of my machine is > enough > No. The manual is not very accurate, but it doesn't say that. My advice is quite the opposite: set diago_david_ndim to the minimum (2). What is lost in terms of H\psi computation is typically compensated by the reduced dimension on matrices to be diagonalized Paolo > > > Best regards! > Jiqiang Li > Fudan University, China > > ------------------------------ > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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