You have to remove the line:
1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX
On 05/02/2017 10:31 AM, Chukwuemeka Okoye wrote:
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.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng>
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