[Pw_forum] about U

[Matteo Cococcioni]

Hi Marino,

I think this was part of the Vlab tutorial from summer 2006. It's linked 
from the QE webpage
(or at least it was last time I checked).

Matteo


Marino Vetuschi Zuccolini wrote:
> Good morning
> ... to the sunny (I hope) side of this World,
>
> Matteo does this example is "public"? It doesn't seems to me that it  
> is into the QE distribution...or I'm wrong...I'm interested to see  
> your method @ work.
>
> Thanks
>
> m.
>
>
> On 31 Oct 2008, at 16:24, Matteo Cococcioni wrote:
>
>   
>> Dear Qianjin
>>
>> yes it is the number of atoms in the supercell.
>>
>> Matteo
>>
>>
>> wangqj1 wrote:
>>     
>>> Dear Matteo
>>> In your example of cacualating U of Fe ,with your method ,you get  
>>> the file U_bcc8 , the file's content is as following :
>>> 8 2.23515829445925
>>> 64 2.76703414230193
>>> 96 2.79787678572939
>>> 96 2.79787678572939
>>> 144 2.81842571395673
>>> 96 2.79787678572939
>>> 144 2.81842571395673
>>> 144 2.81842571395673
>>> 216 2.83209352287300
>>> I know the second column is the U of cacualating ,but I don't know  
>>> the first column symbolized , is it the numbers of atoms in the  
>>> suppercell ? Can you tell me ?
>>> Qianjin Wang
>>>
>>>
>>>
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>
>
> *******************************************************
> Marino Vetuschi Zuccolini
> zucco at dipteris.unige.it
> Researcher / Geochemist
> Laboratory of Geochemistry
>
> DIPartimento per lo studio della TErra e delle sue RISorse -  
> Università  di Genova
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