[Wien] in1_st file

[Marcos Veríssimo Alves]

Hi all,

I am starting a calculation for Bi2Te3 (my first serious one...) in order to
reproduce all the results of the paper by Scheidemantel et alii, PRB 68
125210 (2003), and the calculations with BoltzTraP as described in the CPC
paper about the code. However, I am in doubt as to how to initialize the
calculation with the exact same parameters described in Section IV A of the
paper, namely exactly where to change the number of eigenstates. In the
paper, it says:

"An Rk max value of 10, and a Gmax value of 20, were used corresponding to
950 basis functions in the wave function expansion and 13 259 stars in the
interstitial region respectively. (...) Because of the large spin-orbit
(SO) effects
in Bi2Te3 , eigenstates were calculated up to 10.0 Ry and included in the SO
calculation."

I am initializing the calculation without the graphical interface since I am
having some problems using it (probably not related to the code anyway, but
to the configuration of my system, so I have to change things directly in
the files - which, I have to say, I like better... So, I think I see where
to change Gmax and the ranges of bands: in files in2_st and in1_st,
respectively. However, if I change them during the initialization process
with init_lapw, will the values of the number of basis functions and the
number of stars in the interstitial region be updated accordingly (the
default value for Gmax and RKmax are 14 and 7, respectively) ? And if I
change Emin and Emax in the in2_st file, how can I determine the value of
nband?

Thanks in advance for your attention,

Marcos Verissimo Alves
Universidad de Cantabria
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