[Wien] qtl with spin-orbit

Zhiyong Zhang zyzhang at stanford.edu
Sat Jun 19 19:55:30 CEST 2010


Dear All, 

I have a question about the qtl output files with spin-orbit interaction. I produced the case.qtlup files with the following sequence of calculations: 

 lapw1 -band -up -orb
 lapw1 -band -dn -orb
 lapwso -up -orb
 lapw2 -band -qtl -up -so


but when I run the following, in order, 

 lapw1 -band -dn -orb
 lapw1 -band -up -orb
 lapwso -dn -orb

I got the following error: 

ERROR IN OPENING UNIT:           9
FILENAME: 
 ./1-quintuple-so.vector            


The file .vector actually doesn't exist. 

When I checked the .qtlup component, it seems like that only the spin-up projections are produced. What do I need to do to obtain the spin-dn projection? 

Thank you very much for your help!

Zhiyong 


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