[Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

[Peter Blaha]

I guess you did everything right.

> After convergence I checked the case.dmatup files and case.dmatdn files 
> and from this file I can see that the occupancy of f electrons is 0.

Where do you "see" that the occupancy is zero ???

I see 0.9755 electrons in m-3, very little in m=-2,
       0.9637              m-1,
       0.8154              m0
       and very little for positive m values for spin-up

and for spin-dn it is more or less the opposite, which yields a 
nonmagnetic state as requested when using runsp_c, but with 6 4f 
electrons occupied and basically you have your 2+ state.

Values of ~0.9 correspond to charges inside spheres and these are 
actually "fully occupied states" ("1").

I recommend to run:    x lapwdm -up -so   and check the scfdmup file. 
You should see there the spin/orbital magnetic moments and also the 
density matrices are printed in a better readable way.



> 
> case.dmatup
>    1 atom density matrix
>      3  0.000000  0.000000 -3.873579 L, Lx,Ly,Lz in global orthogonal system
>    9.75544909E-01  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    4.89941545E-03  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    5.08865453E-03  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00   -1.70985033E-03  0.00000000E+00
>    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    9.63702371E-01  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    4.26550825E-02  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    8.15368166E-01  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00
>    4.89941545E-03  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    2.51575769E-03  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00   -1.70985033E-03  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    5.37754752E-03  0.00000000E+00
>    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    4.26550825E-02  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    4.07877186E-03  0.00000000E+00
> 
> case.dmatdn
>    1 atom density matrix
>      3  0.000000  0.000000  3.873579 L, Lx,Ly,Lz in global orthogonal system
>    4.07877186E-03  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    4.26550825E-02  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    5.37754752E-03  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00   -1.70985033E-03  0.00000000E+00
>    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    2.51575769E-03  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    4.89941545E-03  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    8.15368166E-01  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00
>    4.26550825E-02  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    9.63702371E-01  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00   -1.70985033E-03  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    5.08865453E-03  0.00000000E+00
>    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    4.89941545E-03  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
>    9.75544909E-01  0.00000000E+00
> ~
> Now if I want to perform calculations for Sm2+, so I have to put 
> occupancy 1 for ml=-3, -2,-1,0,1,2 and 0 for ml=3. Now my question is 
> there are 14 terms for ml=-3, -2 and so on. Which term should be 
> replaced by 1 among the 14 terms and after replacing it how to do non 
> magnetic GGA+U+SO calculations for the set occupancy. Any suggestion 
> would be of great help to me.
> 
> Anup Pradhan Sakhya (Ph.D.)
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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