[Wien] Reproducing the Madsen and Novak effective U
Pablo de la Mora
delamora at servidor.unam.mx
Wed Oct 24 20:48:00 CEST 2007
Dear Wien users,
I am trying to reproduce effective U for NiO following the notes of
Madsen and Novak (june 2007) and I am using the WIEN2k-7.3
I find the following problems:
After running the normal runsp I find that the
NiO.incup
is empty and there is no
NiO.incdn
So my question is; if I create these two files NiO.incup and NiO.incdn
does the program uses them?
Also the NiO.inc starts with
5 0.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2 ( N,KAPPA,OCCUP)
2,-1,2 ( N,KAPPA,OCCUP)
2, 1,2 ( N,KAPPA,OCCUP)
2,-2,4 ( N,KAPPA,OCCUP)
3,-1,2 ( N,KAPPA,OCCUP)
5 0.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
In the notes it is:
7 1.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2 ( N,KAPPA,OCCUP)
2,-1,2 ( N,KAPPA,OCCUP)
2, 1,2 ( N,KAPPA,OCCUP)
2,-2,4 ( N,KAPPA,OCCUP)
3,-1,2 ( N,KAPPA,OCCUP)
3, 2,4 ( N,KAPPA,OCCUP)
3,-3,4 ( N,KAPPA,OCCUP)
so what do I do? Do I modify it accordingly?
The NiO.in2 file starts with
TOT (TOT,FOR,QTL,EFG,FERMI)
-9.0 176.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
in the notes it says that the 176.0 (22*8) should be replaced with 167.5
(21*8-0.5) and 168.5 (21*8+0.5) , Is this correct? or it should be 175.5
and 176.5?
Yours
Pablo de la Mora
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