[Wien] about effective mass

[Dr. K. C. Bhamu]

You can use Wien2k_19.1 too. You need to specify the path of mstar code.

Bhamu

On Fri, Mar 19, 2021 at 9:43 AM Ramazan KATIRCI <ramazankatirci at sivas.edu.tr>
wrote:

> Sorry, I forgot to send th name of the article: Its name is "Perturbation
> approach to ab initio e ective mass calculations"
>
> ----- Original Message -----
> From: "Ramazan KATIRCI" <ramazankatirci at sivas.edu.tr>
> To: "wien" <wien at zeus.theochem.tuwien.ac.at>
> Sent: Friday, March 19, 2021 7:11:57 AM
> Subject: Re: [Wien] about effective mass
>
> In the article below, it says hat WIEN2k version 20.1 wasused. This
> version is not availabe on the website. I could not find this version.
> Where can I find it.
>
> Best regards
>
>
> ----- Original Message -----
> From: "Rubel, Oleg" <rubelo at mcmaster.ca>
> To: "wien" <wien at zeus.theochem.tuwien.ac.at>
> Sent: Thursday, March 18, 2021 11:27:40 PM
> Subject: Re: [Wien] about effective mass
>
> It can be related to "WIEN2k compatibility note" in README.md (
> https://github.com/rubel75/mstar)
>
> ________________________________________
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Ramazan
> KATIRCI <ramazankatirci at sivas.edu.tr>
> Sent: Thursday, March 18, 2021 13:36
> To: wien
> Subject: Re: [Wien] about effective mass
>
> Hello,
>
> Thank you so much, your suggesions about the scratch solved my problem.
> But another problem emerged. I added the bash output error below. This
> problem emerged when the mstar program run. The other script (scf, optic
> etc.) completed normally. Thank you in advance for your help.
>
> The bash output:
>  The input file w2_3.mommat2up was found.
>   number of lines in mommat file = 327804
>  Entering the main loop...
>  ERROR reading the line from mommat file containing
>       1   1-0.129114E-16-0.348249E-10 0.671895E-17-0.174125E-10
> 0.313031E-16-0.174125E-10   0.00000000
> line number 5
>  while expecting something like this
>       1  32 0.270604E-02 0.659085E-03
> 0.555417E-03-0.308709E-02-0.132694E-11-0.600436E-11   2.35217055
> (base) -bash-4.2$
>
>
> Sincerely
> Ramazan
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