[Wien] in1_st file

[Marcos Veríssimo Alves]

Just tried it now - indeed it works perfectly. Thanks a lot!

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

>  Hi Marcos,
>
> I do not have gVim, but I have Vim. So I did the following:
>
> 1/ modify the init_lapw script in such a way:
>
> alias editor vim
> #if($?EDITOR) then
>
> #    alias editor '$EDITOR'
> #else
> #  alias editor emacs
> #endif
>
> 2/ execute init_lapw
>
> And it works perfectly (you can change and save the files and the script
> wait for the next step ...). Did you try this?
>
>
> Regards
>
> Xavier
>
>
> Marcos Veríssimo Alves a écrit :
>
> 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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