On Sun, Mar 25, 2018 at 10:22 AM, LEUNG Clarence <[email protected]> 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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