[Pw_forum] charge density

[vicky singh]

Thanks for your advice.


On Mon, May 9, 2011 at 4:23 PM, Masoud Nahali <masoudnahali at gmail.com>wrote:

>
>
> On Mon, May 9, 2011 at 12:29 PM, vicky singh wrote:
>
>>
>>
>> Hi
>>
>>
>> I am studying the effect of alloying on a supercell with 40 atoms. I am
>> replacing one Ni with different alloying elements. To get the charge
>> density
>> should i relax the system and the perform the scf or simple scf will give
>> the effect of alloying.
>>
>> Thanks in advance.
>>
>>
>> vicky singh
>> research student
>> Bangalore
>>
>
>   Dear Vicky
>
> Atoms with different sizes have different strain effects in your system and
> certainly their electronic states aren't same. So if I were you I do a relax
> calculation. Also, if you want to decrease the cost of your calculations,
> sometimes it may be good to fix the positions of some side atoms. I hope it
> helps.
>
> Best Wishes
>
>  Masoud
>
> --------------
> Masoud Nahali, Sharif University of Technology
>
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