[Wien] Fatband calculation using relativistic basis

[Santu Baidya]

Thanks for your suggestion Prof. Blaha. It has helped me to understand.

Santu


On 25 September 2013 13:48, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:

> The numbers are ok, but if all your eigenvalues have such small partial
> charges for atom 3, you will never see anything.
>
>
>  I checked case.qtlup file at Fermi level (0.5Ry) and I find that there
>> are near zero numbers corresponding to JATOM 3 d-levels ....
>>
>> 0.52203  3 0.00190    0.00004 0.00140 0.00090 0.00000 0.00000 0.00029
>> 0.00000 0.00021 0.00046 0.00000 0.00025 0.00000 0.00007 0.00000 0.00000
>> 0.00004 0.00000 0.00010 0.00000
>>
>
> The partial charge of this state for atom 3 is only 0.0019 !
> The p-charge is 0.0014 and it has 3 contributions (0.00090, 0.00029 and
> 0.00021)
> and of course also the d-charge is VERY small.
> If all your charges of atom 3 are that small, it is rather clear that you
> see "nothing". To plot such charges, you would maybe need a "radius-factor
> of 100, but basically this state does NOT have any significant contribution
> of atom 3.
>
>
>
>
>
>> But for without spin-orbit calculation I got non-zero values for JATOM 3
>> d-level at Fermi level....
>>
>
> Of course the p (and d) charges can be decomposed into relativistic
> qu.numbers, but the output will be meaningless.
>
>>
>> 0.52230  3 0.02796    0.00005 0.00388 0.00067 0.00099 0.00221 0.00737
>> 0.00007 0.00251 0.00113 0.00203 0.00162 0.00113
>>
>> How can it be possible!!!
>>
>> Am I missing something.  Can you give some suggestion?
>>
>> Thank you very much,
>>
>> Santu Baidya
>>
>>
>>
>>
>>
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>>
>>
> --
>
>                                       P.Blaha
> ------------------------------**------------------------------**
> --------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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-- 
*"The happiest people do not always have the best of all,* * they simply
appreciate  what they find on their way!!!" SANTU
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