On Tue, Mar 17, 2020 at 7:11 PM Ying Chunhua <[email protected]> wrote:
&ELECTRONS > > conv_thr = 1.00000e-04 > this value is too large and will give a non-negligible self-consistency error on forces. Try to lower it to at least conv_thr=1.0E-6 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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