[Wien] in1_st file

[Marcos Veríssimo Alves]

Hi Xavier,

Thanks for the answer. However, it looks like the script copies the
case.inX_st files to case.inX BEFORE I edit them. In this case, I guess I
should copy them to case.inX and then run x lstart -up and x lstart -dn, to
prepare a spin-polarized calculation even if I want my system to be
non-magnetic, correct?

Marcos

2010/7/20 Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr>

>  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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>
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