[Wien] Optical properties

[Chukwuemeka Okoye]

Dear all,
I will appreciate some clarifications on the calculation of optical
properties of half metal in which the majority (spin up) channel is
semiconducting and metallic in the spin down channel. After calculating
optic -up(-dn) the following steps were followed. (i) For spin down
(metallic) channel: Calculate joint -dn (with switch 6); Calculate joint
-dn (with switch 4)
*Question*:How can the intraband and interband contributions be extracted
separately for this metallic spin down channel?
(ii) For the semiconducting spin up channel, switch 4 was used to calculate
joint -up.
*Question*: Where are the interband contributions written or does the new
outcome overwrite the earlier one?
(iii) joint-updn_lapw
*Question*: Is it necessary to use switch 6 in inkram, since we have both
semiconducting and metallic channels mixed in (iii) above? If 1 is used in
line 3 of inkram, shall we regard the outcome of x kram  as 'sum' of both
intraband and interband transitions?

Thanks for your kind assistance.

Chukwuemeka Okoye


*--Chukwuemeka M I Okoye*

*Department of Physics and Astronomy,*

*University of Nigeria, *

*Nsukka, Enugu State,*
*Nigeria*
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng
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[Wien] Fwd: Survey on the use of simulation codes

[pblaha]

Dear wien2k users,

Recently I got a request for a survey of DFT codes and was also asked to 
forward it to the WIEN2k community.


Please see below.
Peter Blaha

*--*
*
**What is your experience with simulation codes ?*
*


Over the last decades, the field of computational materials science has 
greatly advanced and is now rich with an impressive diversity and very 
advanced capabilities. In the jungle of all the possibilities that are 
out there, it is sometimes difficult to know which would be the better 
(combination of) tools for our task, what the current and future needs 
of the community are, and what the general (or specific) feelings are 
with respect to this situation.
With this survey, we hope to be able to paint a more precise picture of 
the needs of our community and pave the way for the development of new 
open-source codes/libraries that will fill the existing gaps and be 
beneficial to all of us.
*Whether you are a user, a developer, and/or a project manager, we want 
to hear from you !*
*The results of this survey will be publicly available*- but don't 
worry, it's all anonymous.
If you would like to help us (and, really, help the community), please 
follow this link to the survey: https://forms.office.com/r/ta3CSj8g3Q 



Filling this survey will take you about 5 to 15 minutes, depending on 
how much you have to tell us.

Feel free to share this message with your colleagues!
We thank you in advance for your time,
On behalf of Matgenix ,
David Waroquiers
Guido Petretto
Gian-Marco Rignanese
Geoffroy Hautier
Guillaume Brunin
With help from
Xavier Gonze
Samuel Poncé
Matteo Giantomassi
*
*
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