[Wien] Effective Mass

[delamora]

Oleg,
    Thank you, and sorry for my late reply

Pablo

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Hi Pablo,

Regarding NBvalMAX: The manual says, "optional input. Setting this to the number of occupied bands (see case.output2) will reduce cpu-time of optics (for large cases, MM only between occupied and empty bands)." For the purpose of m*, I would definitely not try to set it to the number of valence bands, as the name might suggest. Your setting 9999 is conservative. The reader of the WIEN2k mommat file assumes that the data are presented as a triangular matrix p(i,j), with i=1,...,n_max and j=i,...,n_max. It will very likely fail if either index does not extend all the way to nmax.

This tutorial (https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k)) should help with extraction of m* from output data.

Best regards,
Oleg

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