Dear Paolo, Thanks for your replay. If I do berry phase I get the polarization. (pw.scf.in and pw.nscf.in for input files and printscf and printnscf for output) I do not get the polarization when I include the electric field (pw.nscfEF,in for input and printnscfEF for output) even though I do not get any error or message about it. Any idea why is this so?
On Mon, Aug 4, 2014 at 4:31 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote: > On Mon, 2014-08-04 at 14:08 -0400, Nossa, Javier wrote: > > > I am trying to get the polarization due to a external electric field. > > To do so, I start with a bare scf calculation. Then a nscf including > > an external electric field (lberry= .true.). After the calculation is > > done, no polarization due to the external electric field is printed > > out. > > look at the examples (berry.in and berry.in1 in PW/tests/), carefully > check the output: the polarization calculation might have been disabled > for some specific reason. In such a case a message is usually issued. > > 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 > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- With best regards, Javier Francisco Nossa Postdoc at Geophysical Laboratory Carnegie Institution of Washington 5251 Broad Branch Road, N.W. Washington, DC 20015-1305 Tel.: 1.240.476.3993 E-mail: jnossa at carnegiescience.edu <dappleby at ciw.edu> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140811/e2fefd00/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: printnscf Type: application/octet-stream Size: 58021 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140811/e2fefd00/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: printscf Type: application/octet-stream Size: 66247 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140811/e2fefd00/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: pw.nscfEF.in Type: application/octet-stream Size: 1064 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140811/e2fefd00/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: pw.nscf.in Type: application/octet-stream Size: 1028 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140811/e2fefd00/attachment-0003.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: pw.scf.in Type: application/octet-stream Size: 1128 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140811/e2fefd00/attachment-0004.obj
