[Pw_forum] about U

[Marino Vetuschi Zuccolini]

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
Tel. ++39 010 3538136 Fax. ++39 010 352169
Corso Europa 26, 16132 - Genova - Italy