[Wien] Formation energy of impurity charge states

[SM Alay-e-Abbas]

--> Since I need to calculate the electrostatic potential, is following
method the correct approach? Is it also correct for spin polarized
calculations?
*For electrostatic potentials you should be using case.vcoul. I don't think
that the magnetic order matters here since there is only one output for
electrostatic potential (*.vcoul). *

--> Create the case.in5 file with the correct plane and number of points to
be calculated
*and s**et ny = 1!*

--> Use “x lapw5 -d” to create the file lapw5.def and then change the unit
9 from “case.clmval” to “case.vtotal”
*for electrostatic potentials, it should be case.vcoul*.

--> Run lapw5 and get the values in case.rho
*The results you should be looking for are in case.rho_onedim*

On Thu, Apr 11, 2019 at 12:09 PM Marcelo Barbosa <
marcelo.b.barbosa at gmail.com> wrote:

> Dear Alay,
>
> Thank you very much for your help!
>
> I am able to use your method to select the appropriate plane and the
> number of points in that plane to be calculated using lapw5.
> I just not entirely sure that I correctly understood the rest of the
> procedure by reading the user’s guide.
>
> Since I need to calculate the electrostatic potential, is following method
> the correct approach? Is it also correct for spin polarized calculations?
>
> - Create the case.in5 file with the correct plane and number of points to
> be calculated
> - Set “iuntits” to ATU in case.in5 to get the values in Ry
> - Set “cnorm” to VAL in case.in5
> - Use “x lapw5 -d” to create the file lapw5.def and then change the unit 9
> from “case.clmval” to “case.vtotal”
> - Run lapw5 and get the values in case.rho
>
> Best regards,
> Marcelo
>
>
> On 4 Apr 2019, at 21:30, SM Alay-e-Abbas <alayabbas at gmail.com> wrote:
>
> Hello Marcelo,
>
> You may do this by selecting an appropriate atom centered plane (with
> reasonable width) and then setting npy = 1 in case.in5 before running
> lapw5. See section 8.13.3 of the userguide for more details.
>
> Best Regards,
>
> Alay
>
> On Thu, Apr 4, 2019 at 5:40 PM Marcelo Barbosa <
> marcelo.b.barbosa at gmail.com> wrote:
>
>> Dear Sirs,
>>
>> When comparing the formation energies of two charge states of an impurity
>> in a semiconductor as a function of the Fermi level, it is said that a
>> correction term must be added to align the electrostatic potential from the
>> supercell with the impurity (using a position far from the impurity) and
>> from a supercell of the pure bulk material with the same size (see e.g.
>> DOI: 10.1063/1.1682673).
>>
>> The electrostatic potential is calculated in LAPW0, but how can I find
>> the value corresponding to a specific position in my supercell?
>>
>>
>> Best regards,
>> Marcelo
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