[Wien] error in lapw2 (update)

Angelica angelica.strutz at gmail.com
Wed Feb 16 14:36:20 CET 2005


Hello Torsten Andersen,


<Well, it is missing a file. Is the file there?
   Yes, I have this file, case.vsp_st, and also case.vspup/dn.


<Are the errors persistent? 
I got the same error massage when I tried to do the el-dens or the DOS
analysis, in both cases options of spin up and down are missing. But I did
the calculations with the spin polarization on the previous version of
WIEN2k and they worked fine there.
  
<Do they appear if you start the program from a command line instead of
<w2web?
No, 'x lapw2 -up -qtl' works without any errors from the command line. But
then I got error in 'x tetra' (in DOS analysis).
 
<If you are doing a spin-polarized calculation, I do not think that DOS 
<makes any sense without -up/-dn, which also would explain the missing 
<file, since only vspup and vspdn should exist.

I found some "solution" for this problem and it is simple to run again the
SCF with spin polarization before doing the analysis.  

Angelica.





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