[Pw_forum] getting polarization due to electric field

[Nossa, Javier]

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://lists.quantum-espresso.org/pipermail/users/attachments/20140811/e2fefd00/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: printnscf
Type: application/octet-stream
Size: 58022 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140811/e2fefd00/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: printscf
Type: application/octet-stream
Size: 66248 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140811/e2fefd00/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pw.nscfEF.in
Type: application/octet-stream
Size: 1065 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140811/e2fefd00/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pw.nscf.in
Type: application/octet-stream
Size: 1029 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140811/e2fefd00/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pw.scf.in
Type: application/octet-stream
Size: 1129 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140811/e2fefd00/attachment-0004.obj>