Dear Paolo, Thank you again for the comment! It seems the problem comes from 'mt' periodic corrections. CASINO wavefunction file is generated successfully with 'mp' correction, assume_isolated = 'mp'. I am now ready for further testing.
Best, Samuel On Wed, Apr 15, 2015 at 4:55 PM, Paolo Giannozzi <[email protected]> wrote: > On Wed, 2015-04-15 at 14:09 +0200, Samuel Chang wrote: > > Dear Paolo, > > > > > > Thanks for replying. I used casino2upf.x to convert casino tabulated > > PPs to UPF format. But I don't think the problem comes from > > pseudopotentials because the same error message can be reproduced with > > other PPs/functionals. > > in fact it isn't related to a specific pseudopotential but a specific > option, assume_isolated = 'mt'. Likely it is just a problem in the > recalculation of energy terms, needed only for checking purposes, that > might not affect the final results. I cannot guarantee this, though. > > Paolo > > > > > Best, > > Samuel > > > > On Wed, Apr 15, 2015 at 1:24 PM, Paolo Giannozzi > > <[email protected]> wrote: > > On Sun, 2015-04-12 at 17:59 +0200, Samuel Chang wrote: > > > > > Error in routine pw2casino (1): > > > Mismatch in computed energy > > > > > H 1 H.UPF > > > > which pseudopotential are you using? > > > > P. > > > > -- > > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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