[Wien] FERMI ERROR
Chukwuemeka Okoye
cmi.okoye at unn.edu.ng
Tue May 2 10:31:27 CEST 2017
Dear Wien Users,
I am running a spin -orbit calculation in which I removed RLO as shown in
case.inso below:
WFFIL
4 1 0 llmax,ipr,kpot
-12.0000 3.50000 emin,emax (output energy window)
0. 0. 1. direction of magnetization (lattice vectors)
0 number of atoms for which RLO is added
1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX times
2 1 2 number of atoms for which SO is switch off;
atoms
Then the following:
LAPW0 END
LAPW1 END
LAPWSO END
FERMI - Error
> stop error
When RLO is added, the job runs without any hitch.
Please, I need your kind assistance to overcome this challenge.
Chukwuemeka Okoye
*------------------------------Chukwuemeka M I Okoye*
*Department of Physics and Astronomy,*
*University of Nigeria, *
*Nsukka, Enugu State,*
*Nigeria*
Telephone: +234 7038766990
E-mail: cmi.okoye at unn.edu.ng
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170502/799c9b5b/attachment.html>
More information about the Wien
mailing list