[Wien] error in lapw2 (update)

[Jorissen Kevin]

if you have done
x lapw2 -up
you must also do
x tetra -up !
 
 
I suspect the whole problem is just improper use of flags -up, -dn, -so?
 
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Angelica
Verzonden: wo 16-2-2005 14:36
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: RE: [Wien] error in lapw2 (update)



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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