[Wien] Formation energy of impurity charge states

[Marcelo Barbosa]

Thank you very much for your help!

Best regards,
Marcelo

> On 11 Apr 2019, at 16:16, SM Alay-e-Abbas <alayabbas at gmail.com> wrote:
> 
> --> 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 set 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 <mailto: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 <mailto: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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