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Oleg,</div>
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Thank for your quick reply</div>
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I edited the </div>
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GaAs1.inop</div>
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500 1 number of k-points, first k-point </div>
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-5.0 5.0 9999 Emin, Emax for matrix elements, NBvalMAX</div>
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2 number of choices (columns in *outmat): 2: hex or tetrag. case</div>
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1 Re xx</div>
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3 Re zz</div>
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ON ON/OFF writes MME to unit 4</div>
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and it worked, but what is "NBvalMAX"</div>
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And where I see the "Effective Mass"</div>
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Saludos </div>
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Pablo</div>
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<b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Oleg Rubel <rubelo@mcmaster.ca><br>
<b>Enviado:</b> martes, 28 de julio de 2026 04:40 p. m.<br>
<b>Para:</b> A Mailng list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Asunto:</b> Re: [Wien] Effective Mass</div>
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<div style="font-size: 11pt;">Dear Pablo,<br>
<br>
It seems that the error message points to the source of the problem 😉<br>
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`.<br>
<br>
Best regards,<br>
Oleg<br>
<br>
> -----Original Message-----<br>
> From: Wien <wien-bounces@zeus.theochem.tuwien.ac.at> On Behalf Of<br>
> delamora<br>
> Sent: Tuesday, July 28, 2026 6:30 PM<br>
> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
> Subject: [Wien] Effective Mass<br>
><br>
> Caution: External email.<br>
> Dear WIEN2k community,<br>
><br>
> I am trying to calculate the "Effective Mass"<br>
> I am doing the example "GaAs" that is in the article;<br>
><br>
> Perturbation approach to ab initio effective mass calculations Computer<br>
> Physics Communications 261 (2021) 107648<br>
><br>
> In section "2.3. Sample work flow"<br>
><br>
> After doing the GaAs.struct file I do the following instructions; init_lapw -b -vxc<br>
> 13 -rkmax 7 -numk 500 run_lapw -ec 0.00001 -cc 0.0001 save_lapw -d<br>
> noSOC init_so_lapw run_lapw -ec 0.00001 -cc 0.0001 -so x lapw1 x lapwso ln<br>
> -sf GaAs1.vsp GaAs1.vspup ln -sf GaAs1.vsp GaAs1.vspdn ln -s case.vectorso<br>
> case.vectorsoup cp /home/Programas/WIEN2k/SRC_templates/case.inop<br>
> GaAs1.inop x optic -so -up<br>
><br>
> x mstar -up -settol 0.00001<br>
><br>
><br>
> *** Here I get an error;<br>
> Detected input arguments = 2<br>
> Input mommat file = ./GaAs1.mommat2up<br>
> Degeneracy tolerance dEtol = 0.00001 [Ha] Confirming text-to-number<br>
> conversion dEtol = 1.00000E-05 [Ha] The input file ./GaAs1.mommat2up<br>
> was found.<br>
> number of lines in mommat file = 0<br>
> The file ./GaAs1.mommat2up is too short and most likely useless. Stopping<br>
> 0.003u 0.008s 0:00.01 0.0%    0+0k 0+0io 0pf+0w<br>
><br>
> Saludos<br>
><br>
> Pablo<br>
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