[Wien] Virtual-crystal

[Jihoon Park]

Dear Users,


If the MULT=2, should I increase NE in case.in2 by 2x?
For example, if the original NE is 632 and x = 0.1, the new NE is 632.2?

And the transition metals such as Fe, Co, Ni, etc work for VCA?


------ If you change for example the electrons at a transition metal atom,
then you should change the number of d electrons in case.inst
(they are different for each TM atom, and the occupation of d3/2 and d5/2
depends on kind of atom as well as spin polarised or not).

I have case.inst file as below,

Fe
Ar 3
3,  2, 2.0 N
3,  2, 2.0 N
3, -3, 2.5 N
3, -3, 0.0 N
4, -1, 1.0 N
4, -1, 0.5 N

If x = 0.1 [MULT=2, Total # of atoms = 64, # of sublattice = 11,
particularly the Fe atom above include 12 Fe atoms (This atom has 12
different positions)], should I change the d electrons in the line "3, -3,
2.5 N" to "3, -3, 2.6 N"?
But if so, total increase in electrons = 2.4 (0.1 * 2 f.u. per u.c. * 12 Fe
atoms). Then in this case, what it should be?

------ Did you check what numbers change in the input files when you go
from x=0.0 to x=1.0 (or from one atom to a neighbouring) ?

No, I have not checked yet. Should I check it and see what changes and
difference?

Thank you so much for your help.


All my best,
Jihoon Park

On Fri, Aug 24, 2012 at 1:50 PM, Jihoon Park <maximumenergyproduct at gmail.com>
wrote:
>
> 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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