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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 :
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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>
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