[QE-users] CPMD simulation at given pressure and temperature

[Paolo Giannozzi]

On Sun, Mar 25, 2018 at 10:22 AM, LEUNG Clarence <liangxy123 at hotmail.com>
wrote:

 when I set the pressure, it will stop with any error.
>
> tabps= .true. ,
> /
> &PRESS_AI
> abivol=.true. ,
> P_ext = 0.01,
> /
>

these options are used for pressure applied to finite systems. It is an
exotic case for which no test is available and that must be considered
unmaintained. No later than a few days ago I noticed a mistake there:
https://gitlab.com/QEF/q-e/commit/5351289d29ba499312462c0c76c0e8dc80ca9569

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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