[Wien] Virtual-crystal

[Jihoon Park]

Dear Dr. Gerhard H. Fecher and other users,


I am sorry that I send the same question multiple times.
I think my account setting has some problems, therefore, I thought that my
message was not sent.
That's why I tried to send multiple time.
Thank you for your answers.


All my best,
Jihoon Park


On Fri, Aug 24, 2012 at 10:27 AM, Jihoon Park <
maximumenergyproduct at gmail.com> wrote:

> Dear Users,
>
>
> I am trying to perform a calculation using "virtual-crystal" method.
> I have found the way to do this and it is as below.
>
> - run through inil_lapw using default atomic numbers
> - edit nuclear charges in case.struct
> - edit corresponding occupancies in case.inst
> - edit the total number of electrons in case.in2
> - run SCF circle But I do not understand a few things.
>
> First, I do not know how I should change the occupation number.
> I have looked up the manual, but still confused. Just say that I want to
> do x = 0.5 for example, then what should I edit?
> There are numbers like "1.0, 2.0, 3.0 and so on..."
>
> Second, if I want to add one more electron in the unit cell (two f.u.,
> therefore x = 0.5), should I just do the # of electron + one in case.in2?
> For example, if the current # of electrons is 25, should I put the # of
> electrons as 26?
>
>
> All my best,
> Jihoon Park
>
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