[Wien] Adding U value to s orbital

[Peter Blaha]

It is completely unphysically to do LDA+U for a Sn-s orbital.

Wien2k does not support this.

Am 04.06.2020 um 18:17 schrieb shamik chakrabarti:
> Dear Wien2k users,
> 
>                                  I am trying to add a U = 1.75 eV = 
> 0.1287 Ry to the s orbital of Sn atom. I have modified case.inorb as below;
> 
> 
> 1  1   0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>    1  1 0                          iatom nlorb, lorb
>    1                              nsic 0..AFM, 1..SIC, 2..HFM
> 
>     0.1287 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J 
> and J=0
> 
> *Is the modification is correct?*
> 
> However, *I am not getting orb -up/dn during SCF cycle*.The iterations 
> are moving as below;
> 
>   cycle 2 (Thu Jun  4 20:51:18 IST 2020) (39/98 to go)
> 
>  >   lapw0   (20:51:18) 8.5u 0.1s 0:06.65 131.2% 0+0k 0+608io 0pf+0w
>  >   lapw1  -up   -orb   (20:51:25) 50.8u 23.7s 0:27.58 270.6% 0+0k 
> 0+31760io 0pf+0w
>  >   lapw1  -dn   -orb   (20:51:53) 46.3u 20.6s 0:25.11 266.8% 0+0k 
> 0+29896io 0pf+0w
>  >   lapw2 -up       -orb (20:52:18) 10.4u 6.1s 0:12.68 130.9% 0+0k 
> 0+1616io 0pf+0w
>  >   lapw2 -dn       -orb (20:52:31) 9.7u 5.3s 0:11.26 134.5% 0+0k 
> 0+1528io 0pf+0w
>  >   lcore -up (20:52:42) 0.0u 0.0s 0:00.02 50.0% 0+0k 0+240io 0pf+0w
>  >   lcore -dn (20:52:43) 0.0u 0.0s 0:00.02 50.0% 0+0k 0+240io 0pf+0w
>  >   mixer  -orb (20:52:43) 0.0u 0.0s 0:00.12 108.3% 0+0k 0+1408io 0pf+0w
> :ENERGY convergence:  0 0.0001 0
> :CHARGE convergence:  0 0.0000 0
> 
> Looking forward to listen from you.
> 
> with regards,
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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