[Wien] character plot, crystallography related and min_lapw

[Lawal Mohammed]

Dear Prof. Peter,
Thanks a lot. I got it now.
With kind regards
Lawal 

 

    On Thursday, October 11, 2018, 3:28:30 PM GMT+8, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:  
 
 > Thank you very much for your suggestion. Yes, I have tried different 
> size of heavier plotting but in vain. What I observed was, the program 
> does not read/recognise my jtype input for my case, because on w2web 
> only atom number and size are printed. However, I can plot the band 
> structure without editing the band character options.

2 possibilities:
a) your case.insp file is wrong
b) you did not run the    x lapw2 -qtl step properly.


> I am sorry for going back, in my previous mail I used *-i 150*, but the 
> scf circles terminate at 40 iterations. Why should it stops at 40 while 
> it's suppose to reach 150, because of -i 150?

For min_lapw the -i 150 switch means  150 geometry steps.
In each geometry step a  "run_lapw -i 40" is issued by default (unless 
you use -j ....) and apparently in your case the 40 scf cycles do not 
give converged forces.

As was mentioned before: usually run_lapw -min  (using MSR1a) is much 
more efficient then then the old min_lapw, but of course, if you have 
enough time to wait, you can still use the old way.

> 
> Many thanks for your time.
> 
> With kind regards.
> 
> */Lawal
> /*
> 
> 
> 
> On Thursday, October 11, 2018, 9:29:38 AM GMT+8, Gavin Abo 
> <gsabo at crimson.ua.edu> wrote:
> 
> 
>> 1) I tried to plot band character by editing case.insp as explained in 
>> the user guide, but band character for the selected orbital is not 
>> showing. I run a TiC example as test-case and it works fine, what 
>> could have been the problem?
> 
> The band character plot using the default "line switch" of 0.2 works 
> well for TiC but it does not always work well for other structures [ 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16414.html 
> ]. Have you tried increasing the "line switch" value?
> 
> 
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-- 

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:  http://www.imc.tuwien.ac.at/TC_Blaha
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