[Wien] Formation energy of impurity charge states

[Marcelo Barbosa]

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 <mailto: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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