[Wien] about the mstar program

[Rubel, Oleg]

Ramazan, it will help if you will make a table with data from the paper and your data. Otherwise it is unclear what does not agree? The expected output for the Si tutorial is also listed in
https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k)
"The effective masses in [100] direction are ... and well agree with results obtained from the band curvature ...". Can you reproduce that?

Thank you
Oleg

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
Sent: Wednesday, March 24, 2021 00:20
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] about the mstar program

Hii Ramazan
You can search my recent query about mstar.
Maybe you will find sufficient information there.

Regards
Bhamu


On Wed, Mar 24, 2021 at 9:47 AM Ramazan KATIRCI <ramazankatirci at sivas.edu.tr<mailto:ramazankatirci at sivas.edu.tr>> wrote:
Dear Wien2k users

I read the article of "Perturbation approach to ab initio effective mass calculations" completely and carefully. I implemented all the instructions in it to compare the results. But the data I acquired in minv-ij-up.data is different from the data presented in the article. Firstly I used default parameters in the bash file of mstar (E-max = 7  .inso file and Emax =10 in .in1 file). As I say the outputs in the minv_ij-up is completely different. Later, I changed the parameters of E-max=5 Ry .inso file and E-max=5  .in1 file as specified in the article. the outputs is  different again. Although I used the the same parameters as the article, why the results are so different. Actually I want this method to compare the effective mass with parabolic approximation method.

I have the other question. When I examined the minv_d-up.data and minv_c-up files, How can I understant which k points and band corresponding to the lowest conduction band and highest valance band.

The bash and minv-ij-up files were shared with this link above;

https://drive.google.com/drive/folders/1wkOCXyz__oLWz98cgrGUk3cLP2NCfzVB?usp=sharing


Thank you in advance for your help

Best regards
Ramazan Katırcı
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