[Wien] in1_st file

[Rocquefelte]

Hello Marcos,

First you can change the values or RKMAX and GMAX during the 
initialization process in the case.inX_st files.
Before "x kgen" the init-lapw script copy the case.inX_st files in case.inX

Concerning your second question I am not sure that you really wants to 
modify emin and emax of the case.in2_st file

If your question is related to the following sentence " eigenstates were 
calculated up to 10.0 Ry and included in the SO calculation", then you 
have to change EMAX in the case.in1_st file.

Finally, the number of occupied bands will be given by the number of 
electrons in case.in2 file such as NBAND = NELECT/2.

Regards

Xavier


Marcos Veríssimo Alves a écrit :
> 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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