[Wien] to Dr. Cottenier

[Ali Afshar]

Dear Dr. Cottenier,

Hello. Thank you for considering my question about LDA+U. By the sentence " I did whatever was said in the userguide! " I did not mean that the userguide is not complete but I cannot understand it. Please excuse me for that. Here let me explain you ( for the special case of gadolinium) what I did.First I ran the scf and after that in order to run LDA+U, I generated the two files Gd.indm and Gd.inorb in the corresponding directory, and then changed the data as follows:

 

Gd.indm

-9.    Emin cutoff energy

1      number of atoms for which density matrix is calculated

1 1 3  index of 1st atom, number of L's, L1

0 0    r-index, (l,s)index 



 

Gd.inorb

1 1 0        nmod, natorb, ipr

BROYD 0.2    BROYD/PRATT, mixing

1 1 3        iatom nlorb, lorb

1            nsic 0..AFM, 1..SIC, 2..HFM

0.7 0.05     U J (Ry)

The values written for U and J are not the exact ones.Next according to the instructions given in the userguide I tried to run the program by (for inctance)the following command:

                                   runsp_lapw -cc 0.0001 -orb 

and the program just stopped in first cycle of scf giving empty lapwdm. I also ran x lapwup/dn. I cannot find where I'm wrong.

Two more questions:

1. Is it O.K. we say that since in Gd L=0 then because of "orbital angular momentum quenching" the spin-orbit coupling does not play a major role in calculations?

2. When including SO it asks for the case.struture to be modified. How should this be done?

Thank you very much again.

Ali Afshar

afshar_130 at yahoo.com


			
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