[Wien] Using in1new option

[Nandan Tandon]

Thank you for your reply.

Yes, atoms 2 and 4 are the metals, i am sorry that i forgot to mention 
this.

In both the cases the esepermin and eseper0 are identical. Do the 
different linearization energies for the 2 metal atoms in 
*.in1c and *.in1c(with in1new) option affect the results too?

Secondly, i dont understand how to check whether the default 
esepermin and esper0 are correct.

Nandan.

On Tue, 31 Jan 2006, Stefaan Cottenier wrote:

>
> Hard to give a full answer without knowing the kind of TM and its
> position, but inspection of your in1-files shows the following:
>
> * there is probably no compelling reason to use in1new, as the new
> global linearization energy of 0.31 Ry is almost identical to the
> default one (0.30 Ry)
>
> * Probably atom 2 and 4 are your metal? Both schemes treat it in the
> same way, with an s and p LO.
>
> * Ga is treated differently. This is the default scheme:
>
> 2   -1.09      0.010 CONT 1
> 2    0.30      0.000 CONT 1
> 0    0.30      0.000 CONT 1
> 1    0.30      0.000 CONT 1
>
> and this is in1new:
>
> 0    0.081     0.000 CONT 1
> 0   -0.555     0.000 CONT 1
> 1    0.259     0.000 CONT 1
> 2    0.266     0.000 CONT 1
> 2   -0.516     0.000 CONT 1
>
> The latter has an extra s-LO.
>
> I would check whether the default esepermin and esper0 are correct for
> your case. If not, put better values and see whether now you get the
> same moments as with the default linearization. If the results are still
> different, then the problem is probably not with linearization, but with
> a different starting situation (i.e. you might have stabilized a
> high-spin solution in one case, a low-spin solution in the other case --
> the total energy will then tell you which of both is the ground state).
>
> Stefaan
>
>
>> We are working on GaN system doped with transition metals. For a
>> particular calculation, using the in1new option gives
>> magnetic moment on the transition metal (TM) site which is about 2
>> mu_B
>> higher
>> than what is obtained without the in1new options for TM site in
>> the unit cell. The expected values by us were closer to the one
>> obtained
>> using the in1new options.
>> The total energies differs by 0.03Ry., and the linearization
>> energies in the in1 files are different as indicated in the
>> *.in1c files attached.
>>
>> I am not sure which results should be trusted because the magnetic
>> moment
>> which is of interest to me is so different in the two cases. I am
>> sending
>> the two *.in1c files as attachment. It should be add that some other
>>
>> calculations on a similar GaN doped system with the  linearization
>> energies generated during the initialization give the
>> expected/reported
>> magnetic moments.
>>
>> Looking forward to some advice.
>>
>> Regards,
>>
>> Nandan.
>>
>> --
>>
> ******************************************************************************
>> Nandan Tandon
>> Research Student
>> Department of Physics,
>> University of Pune
>> Pune-411007                             Tel.(O)+91-20-25692678 ext
>> 426
>> MAHARASHTRA, INDIA.                     Fax.(O)+91-20-25691684
>>
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-- 
******************************************************************************
Nandan Tandon
Research Student
Department of Physics,
University of Pune
Pune-411007                             Tel.(O)+91-20-25692678 ext 426
MAHARASHTRA, INDIA.                     Fax.(O)+91-20-25691684 
******************************************************************************