[Wien] (no subject)

[Jorissen Kevin]

Hello,
 
do you have valid qtl-files (i.e., a case.qtlup and case.qtldn which are nonzero and contain data for the required energy range) ?
Is there any useful information in case.outputt (the output file generated by tetra)?
 
As an aside : I think the relativistic LO is meant for heavier elements than Ni ?
 
good luck,
 
 
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 SENAPATI, Laxmidhar
Verzonden: di 22-2-2005 9:49
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] (no subject)



Dear Prof. Blaha and wien users,
       I am trying to do magnetic calculation for fccNi. I have problem in generating DOS. When I
run  x tetra -up, I get the folllowing message
STOP  LEGAL END TETRA
0.0u 0.0s 0:00 15% 46+350k 0+0io 14pf+0w.

The problem only occur when I take spin orbit coupling into account.
Could anyone please let me know what I am doing wrong?

Following is the content in file fccni.int
fcc Ni
  -0.50 0.002 1.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>de)
     6                      NUMBER OF DOS-CASES specified below
     0    1   total         atom, case=column in qtl-header, label
     1    2  Ni  tot
     1    3   Ni  d
     1    4   Ni  eg
     1    5   Ni t2g
     1    6   Ni p


The content in file fccni.inso

WFFIL
  4  0  0                      llmax,ipr,kpot
  -10.0000   1.50000           emin,emax (output energy window)
    0.  0.  1.                 direction of magnetization (lattice vectors)
  1                           number of atoms for which RLO is added
  1   -4.97      0.005        atom number,e-lo,de (case.in1), repeat NX times
  0 0                         number of atoms for which SO is switch off; atom



 
Laxmidhar Senapati
Post Doctoral Fellow
406 Latimer Hall#1460
University of California at Berkeley
Department of Chemistry and Pitzer Center for Theoretical Chemistry
Berkeley, CA 94720
Phone: 510-643-1659
email: senapl at berkeley.edu
           senapl at holmium.cchem.berkeley.edu

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