Hi all,<div><br></div><div>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:</div>
<div><br></div><div><div>"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</div>
<div>in Bi2Te3 , eigenstates were calculated up to 10.0 Ry and included in the SO calculation."</div></div><div><br></div><div>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?</div>
<div><br></div><div>Thanks in advance for your attention,</div><div><br></div><div>Marcos Verissimo Alves</div><div>Universidad de Cantabria</div><div><br></div><div><br></div><div><br></div>