[Wien] RV: Effective Mass

[delamora]

Oleg,
Thank for your quick reply
I edited the
 GaAs1.inop

500 1       number of k-points, first k-point
-5.0 5.0 9999 Emin, Emax for matrix elements, NBvalMAX
2             number of choices (columns in *outmat): 2: hex or tetrag. case
1             Re xx
3             Re zz
ON            ON/OFF   writes MME to unit 4

and it worked, but what is "NBvalMAX"
And where I see the "Effective Mass"

Saludos

Pablo
________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Oleg Rubel <rubelo at mcmaster.ca>
Enviado: martes, 28 de julio de 2026 04:40 p. m.
Para: A Mailng list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Asunto: Re: [Wien] Effective Mass

Dear Pablo,

It seems that the error message points to the source of the problem 😉
The file with momentum matrix elements ` GaAs1.mommat2up` is empty (0 lines). I would check which files are created/modified as the result of ` x optic -so -up`.

Best regards,
Oleg

> -----Original Message-----
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of
> delamora
> Sent: Tuesday, July 28, 2026 6:30 PM
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Subject: [Wien] Effective Mass
>
>   Caution: External email.
> Dear WIEN2k community,
>
> I am trying to calculate the "Effective Mass"
> I am doing the example "GaAs" that is in the article;
>
> Perturbation approach to ab initio effective mass calculations Computer
> Physics Communications 261 (2021) 107648
>
> In section "2.3. Sample work flow"
>
> After doing the GaAs.struct file I do the following instructions; init_lapw -b -vxc
> 13 -rkmax 7 -numk 500 run_lapw -ec 0.00001 -cc 0.0001 save_lapw -d
> noSOC init_so_lapw run_lapw -ec 0.00001 -cc 0.0001 -so x lapw1 x lapwso ln
> -sf GaAs1.vsp GaAs1.vspup ln -sf GaAs1.vsp GaAs1.vspdn ln -s case.vectorso
> case.vectorsoup cp /home/Programas/WIEN2k/SRC_templates/case.inop
> GaAs1.inop x optic -so -up
>
> x mstar -up -settol 0.00001
>
>
> *** Here I get an error;
>  Detected input arguments = 2
>  Input mommat file = ./GaAs1.mommat2up
>  Degeneracy tolerance dEtol = 0.00001 [Ha]  Confirming text-to-number
> conversion dEtol =  1.00000E-05 [Ha]  The input file ./GaAs1.mommat2up
> was found.
>   number of lines in mommat file = 0
>  The file ./GaAs1.mommat2up is too short and most likely useless. Stopping
> 0.003u 0.008s 0:00.01 0.0%    0+0k 0+0io 0pf+0w
>
> Saludos
>
> Pablo
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