[Pw_forum] charge density

[vicky singh]

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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