[Wien] SELECT - problem

Streltsov Sergey streltsov at optics.imp.uran.ru
Thu Nov 24 09:14:42 CET 2005


Dear, wien2k users

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
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