[QE-users] Total force not converge on gelatin

[Paolo Giannozzi]

On Tue, Mar 17, 2020 at 7:11 PM Ying Chunhua <chunhua.ying at wsu.edu> 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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