Hi Xavier,<div><br></div><div>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, </div>
<div><br></div><div>1) init_lapw opens the case.inX_st with the editor (whatever is set)</div><div>2) the user changes the quantities according to his needs</div><div>3) user saves the files</div><div>4) user closes the editor</div>
<div>5) **only then** would init_lapw copy the case.inX_st files to case.inX</div><div>6) and executes kgen.</div><div><br></div><div>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).</div>
<div><br></div><div>Cheers,</div><div><br></div><div>Marcos</div><div><br></div><div><br></div><div><br><div class="gmail_quote">2010/7/21 Rocquefelte <span dir="ltr"><<a href="mailto:Xavier.Rocquefelte@cnrs-imn.fr">Xavier.Rocquefelte@cnrs-imn.fr</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div bgcolor="#ffffff" text="#000000">
Hi Marcos,<br>
<br>
I am not sure to understand exactly the way you proceed. <br>
<br>
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. <br>
<br>
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. <br>
<br>
#alias editor emacs<br>
if($?EDITOR) then<br>
alias editor '$EDITOR'<br>
else<br>
alias editor emacs<br>
endif<div><div></div><div class="h5"><br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
Marcos Veríssimo Alves a écrit :
<blockquote type="cite">Hi Xavier,
<div><br>
</div>
<div>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?</div>
<div><br>
</div>
<div>Marcos<br>
<br>
<div class="gmail_quote">2010/7/20 Rocquefelte <span dir="ltr"><<a href="mailto:Xavier.Rocquefelte@cnrs-imn.fr" target="_blank">Xavier.Rocquefelte@cnrs-imn.fr</a>></span><br>
<blockquote class="gmail_quote" style="border-left:1px solid rgb(204, 204, 204);margin:0pt 0pt 0pt 0.8ex;padding-left:1ex">
<div bgcolor="#ffffff" text="#000000">Hello Marcos,<br>
<br>
First you can change the values or RKMAX and GMAX during the
initialization process in the case.inX_st files.<br>
Before "x kgen" the init-lapw script copy the case.inX_st files in
case.inX<br>
<br>
Concerning your second question I am not sure that you really wants to
modify emin and emax of the case.in2_st file<br>
<br>
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. <br>
<br>
Finally, the number of occupied bands will be given by the number of
electrons in case.in2 file such as NBAND = NELECT/2. <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
Marcos Veríssimo Alves a écrit :
<blockquote type="cite">
<div>
<div> Hi all,
<div><br>
</div>
<div>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:</div>
<div><br>
</div>
<div>
<div>"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</div>
<div>in Bi2Te3 , eigenstates were calculated up to 10.0 Ry and
included in the SO calculation."</div>
</div>
<div><br>
</div>
<div>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?</div>
<div><br>
</div>
<div>Thanks in advance for your attention,</div>
<div><br>
</div>
<div>Marcos Verissimo Alves</div>
<div>Universidad de Cantabria</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
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