[Wien] SELECT - problem

[Peter Blaha]

I tried your struct file and sgroup does NOT complain anymore !

Anyway, I suggest you use setrmt and use the suggested RMT values. It is 
not good to use identical RMTs for Mn and O and maybe Ca is a little bit 
large already ?

For the future: we need additional infos like:

for which atom happened this SELECT error ?   With this info I could give 
more help. Eg. if the problem is in Ca I'd suggest to reduce RKMAX (do you 
use the default ?) or reduce RMT of Ca.   By the way, I assume you are 
using the default case.in1 (besides the small change for the  0.3) ?

grep :DIS case.scf    (to see if there was divergence or not)



> I've got this stupid error which actually has been described even in FAQ
> 'SELECT' - no energy limits found for L= 0
> 'SELECT' - E-bottom   -3.97000   E-top -200.00000
> 
> I've tried to follow the suggestions mentioned in FAQ to decrease the mixing
> parameter (up to 0.01) or to increase the default the E-parameters 0.30 to be
> closer to the Fermi energy (Fermi in my case is: ok F E R M I -
> ENERGY(TETRAH.M.) =  0.34584). But it does not help.
> 
> Torsten Andersen mentioned that my error can be a result of a mistake in
> .struct file. Actually there is a message of sgroup:
> " Number and name of space group: 14 (P 21/c) [unique axis c] cell choice 1
>      sgroup has also produced a new struct file based on your old one.
>      If you see warnings above, consider to use the newly generated
>      struct file, which you can view (edit) now."
> 
> But change of the .struct file by that just generated by sgroup does not help.
> Sgroup continue to argue about
> its own .struct_sgroup file. Could anybody explain what is the problem in my
> case ? Struct and inst files are attached.
> 
> Thank you in advance.
> Sergey Streltsov
> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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