[Wien] in1_st file

[Rocquefelte]

Hi Marcos,

I am not sure to understand exactly the way you proceed.

When you are running the script "init_lapw", the different files are 
opened progressively and you can change the values easily without 
opening yourself the files.

I recommend you to check the init-lapw script and more specifically the 
following lines which define the editor your system will use to open the 
different files.

#alias editor emacs
if($?EDITOR) then
    alias editor '$EDITOR'
else
  alias editor emacs
endif

Regards

Xavier


Marcos Veríssimo Alves a écrit :
> 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 
> <mailto: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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