[QE-users] oscillating pressure during vc-relax

[Paolo Giannozzi]

On Tue, Jan 14, 2020 at 9:44 PM Matthew Marcus <mamarcus at lbl.gov> wrote:


> Is there interesting physics behind the oscillation?


unlikely. This kind of oscillation - that should not happen -  typically
indicates that there is some mismatch in the calculation of energy and
stresses. It may also be related to the usage of sophisticated smearing
functions, if you are using smearing.

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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