[Pw_forum] Optical properties

Paul M. Grant w2agz at pacbell.net
Sun Dec 16 05:50:01 CET 2007

Dear Kesong,


I have successfully tested Andrea's epsilon.x against aluminum under
QE-3.2.3.  There is a problem with the off-diagonal elements (which should
be zero for a cubic symmetry) and I don't know if he's had a chance to fix
that yet.  For cubic systems, the code works fine.


-Paul Grant


Paul M. Grant, PhD

Principal, W2AGZ Technologies

Visiting Scholar, Applied Physics, Stanford University

EPRI Science Fellow (Retired)

IBM Research Staff Member Emeritus

 <mailto:w2agz at pacbell.net> w2agz at pacbell.net

 <http://www.w2agz.com/> http://www.w2agz.com




From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of yupiaofei(SDU)
Sent: Friday, December 14, 2007 7:45 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Optical properties


Dear Andrea,


According to your guidance, I compiled the epsilon.x successfully, but I
have two questions,


i.  I tested the epsilon.x, and it could read the outputfile by PWSCF3.2.
However, it can't read the save file by 

PW3.0. Is that true?


ii. The epsilon.x cann't support the ultra soft PP?





Kesong Yang


School of Physics and Microelectronics


Shandong University, Jinan 250100, People's Republic of China



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