Thank you Prof. Giannozzi. I tested running PWscf to calculate the ground
state of monoclinic ZrO2 under finite homogeneous electric field using PAW PP.
I could not find error messages in the output file to warn against using PAW
PP. After the first electronic step, I can see the Berry phase
Thank you Prof. Giannozzi. I tested running PWscf to calculate the ground
state of monoclinic ZrO2 under finite homogeneous electric field using PAW PP.
I could not find error messages in the output file to warn against using PAW
PP. After the first electronic step, I can see the Berry phase
On Tue, 2014-12-30 at 07:36 +, 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
>From the header of the file, bp_c_phase.f90, I can see that only USPP and NCPP
> are supported when applying a homogeneous electric field in PWscf. But I
>still could not resolve whether non-orthorhombic cells are supported. Any
>hints are appreciated.
Thank you,
Mostafa Youssef
MIT
Dear all,
I wonder whether applying finite homogeneous electric field in PWscf supports:
(1) USPP
(2) PAW PP
(3) Non-orthorhombic cells
Thank you,
Mostafa Youssef
MIT
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