[Wien] in1_st file
Rocquefelte
Xavier.Rocquefelte at cnrs-imn.fr
Wed Jul 21 13:32:03 CEST 2010
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
> <mailto: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
>> <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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