Dear Geoffrey, Ultrasoft pseudopotentials are not implemented, according to line 58 of epsilon.f90: " ! USPP are not implemented (dipole matrix elements are not trivial at all)"
Alexandra On 09/05/2014 10:50, H.Y Geoffrey Tse wrote: > > Dear users, > > I have a quick question to ask ? if I wish to perform epsilon.x in > investigating the optical properties, is it not the right choice to > use the ultrasoft, but with the norm-conserving pseudopotential when > running the scf calculation instead? > > Best, > > Geoffrey > > +----------------------------------------------------------------------------- > > H.Y Geoffrey Tse, Postdoctoral, > > Room N202, Physics Building > > Peking University > > Haidian District > > Beijing 100871 > > P.R China > > Tel: (+86) 18811792348 > > Email: geoffrey.tse at pku.edu.cn > > +----------------------------------------------------------------------------- > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Alexandra Carvalho (??? Research Fellow NUS Graphene Research Centre, Office S16-06-07 Singapore -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/a4eef99e/attachment.html
