[Wien] in1_st file

[Marcos Veríssimo Alves]

Hi Xavier,

I am executing init_lapw as usual. The editor I am using is not emacs but
gVim (you could say I'm really hardcore with respect to that :) ). Indeed,
init_lapw does open the case.inX_st files with gVim, as expected. What I
understand **should** be happening, from what you imply, is that before the
execution of kgen,

1) init_lapw opens the case.inX_st with the editor (whatever is set)
2) the user changes the quantities according to his needs
3) user saves the files
4) user closes the editor
5) **only then** would init_lapw copy the case.inX_st files to case.inX
6) and executes kgen.

What is actually happening in my case is that init_lapw is opening the files
case.inX_st with the editor, as expected, but is not waiting for steps 2-4
to be executed. Instead, it jumps straight to step 5. The solution I found
was to execute init_lapw in the batch, non-interactive initialization mode.
It is a solution, albeit not the most pleasant one... and it seems to work,
at least for my non-spin-polarized case (at first I initialized the
calculation with spin-polarization but then I realized the calculation was
to be done without spin and re-initialized it from scratch).

Cheers,

Marcos



2010/7/21 Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr>

>  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>
>
>> 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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