[Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells

[Paolo Giannozzi]

On Tue, 2014-12-30 at 07:36 +0000, Mostafa Youssef wrote:

> I wonder whether applying finite homogeneous electric field in PWscf
> supports:
> 
> (1) USPP 
> (2) PAW PP
> (3) Non-orthorhombic cells

as a rule, any attempt to perform a calculation for a non-implemented
case should result in an error message (please report if it doesn't).
If I remember correctly: (1) is implemented; (2) is not; about (3),
the following remark in file Doc/release-notes indicates that it is:

Fixed in 4.3 version:
[...]
  * PW: corrected an old bug for Berry's phase finite electric field
        calculations with non-orthorhombic simulation cells.

Paolo

> Thank you,
> Mostafa Youssef
> MIT
> 
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222