[Wien] Reproducing the Madsen and Novak effective U

[Pablo de la Mora]

Thank you Sergio,
    Now I will try it to apply to f-orbitals
    Saludos

             Pablo

Sergio Yuanuen Rodriguez escribió:
> Once you have created your supecell, use the instgen_lapw command to
> create the NiO.inst file and modify it accordingly.
>
> Next for the NiO.incup and NiO.incdn files you can create them in the
> initialization step, just use the init_lapw command with spin polarized
> and from there you can copy those files and rename them as NiO.incup_+.50
> and NiO.incdn_+.50, in this files you need to modify only the first atom
> and leave the others as they are.
>
> And for the NiO.in2_+.50 and NiO.in2_+.5-1 files the number of electrons
> are 167.5 and 168.5 since in part A of the notes you are puting 8.5 and
> 7.5 d electrons in the core which you have to substract from the valence
> ones.
>
> Sergio Y. Rodriguez
> Physics Department
> Texas A&M University
>
>
>   
>> 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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>>
>>
>>     
>
>
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