Dear Prof. Blaha, Thanks for your quick response. The job is running ok now.
I would however like to know the relationship(if any) between removal of RLO and SO calculation. Specifically, has the removal of RLO any effect on SO calculation? Best regards Chukwuemeka Okoye *------------------------------Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: [email protected] On Tue, May 2, 2017 at 9:37 AM, Peter Blaha <[email protected]> wrote: > 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: [email protected] <mailto:[email protected]> >> >> >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> [email protected]/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: [email protected] WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > [email protected]/index.html >
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