[Pw_forum] charge density

[vicky singh]

Hi

can anybody please suggest me. I am studying a system of Ni with 40 atoms
and then i am replacing one Ni with any other alloying elements. I want to
the charge density plot. I have got the charge density by two methods.
1) substituted the alloying element and performed scf through pw.x, and pp.x
2) relax the structure and then performed scf through pw.x, and pp.x.

what difference should i try to figure out which will suggest the right
method.

Thanks in advance
 vicky singh

On Wed, May 11, 2011 at 10:14 AM, vicky singh <kirtinandan07 at gmail.com>wrote:

> I am very new to analyse the charge density plot. Now I am plottting the
> charge density for the supersell by relaxing the structure and then
> performing scf and then pp.x and without relaxing i.e scf and pp.x. with the
> results what should i be careful about for both the case. How should i
> decide the correct approach. I tried to look for any paper but what i could
> get just mention the charge density plot. can anybody plese help.
>
>
> On Tue, May 10, 2011 at 12:44 AM, vicky singh <kirtinandan07 at gmail.com>wrote:
>
>> 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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>>>
>>
>
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