[Wien] Local Rotation Problems

[Peter Blaha]

Once I see your exact description, it is trivial to find the solution. You wrote:

1. run the regular spin-polarized calculations;
2. NSYM=1 with identity in the first operation; (only change NSYM=1 in case.struct)
3. x kgen with full k-mesh;
4. back to the original structure file; (case.struct)
5. x lapw1 -up;
6. change Local Rotation Martrix; (case.struct is replaced by case.struct_rotate)
7. x lapw2 -qtl -up.
8. NSYM=1 with identity in the first operation; (only change NSYM=1 in case.struct)
9. x kgen with full k-mesh;
10. back to the original structure file; (case.struct)
11. x lapw1 -dn;
12. change Local Rotation Martrix; (case.struct is replaced by case.struct_rotate)
13. x lapw2 -qtl -dn.

With this procedure it is quite clear that you get different fermi energies. It has
nothing to do with loc.rot, but with the sequence of your steps.

step 11 must come immediately after step 5.

lapw2 -up needs the eigenvectors from both spins to be able to calculate a proper EF.

also steps 8,9,10, and 12 are then completely unnecessary, but you should do

1
2
3
4
5
11
6
7
13

-- 

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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