Skip to content

Commit

Permalink
Update Readme
Browse files Browse the repository at this point in the history
  • Loading branch information
Neutrino155 committed Dec 11, 2023
1 parent 2ac9785 commit aab822a
Showing 1 changed file with 6 additions and 6 deletions.
12 changes: 6 additions & 6 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -190,12 +190,12 @@ TIP: If the `frohlichpolaron` errors or you interrupt the calculation whilst you
To calculate polaron properties for a material with multiple phonon modes the code requires a vector of phonon frequencies (at the gamma point), a vector of corresponding infrared activities for each phonon mode, and the unitcell volume of the material. The code uses this additional information to calculate the ionic dielectric contributions to the static dielectric function.
For example, for MAPIe:
```
volume = (6.29e-10)^3
m_eff = 0.12
ϵ_static = 24.1
ϵ_optic = 4.5
phonon_freqs = [4.016471586720514, 3.887605410774121, 3.5313112232401513, 2.755392921480459, 2.4380741812443247, 2.2490917637719408, 2.079632190634424, 2.0336707697261187, 1.5673011873879714, 1.0188379384951798, 1.0022960504442775, 0.9970130778462072, 0.9201781906386209, 0.800604081794174, 0.5738689505255512]
ir_activities = [0.08168931020200264, 0.006311654262282101, 0.05353548710183397, 0.021303020776321225, 0.23162784335484837, 0.2622203718355982, 0.23382298607799906, 0.0623239656843172, 0.0367465760261409, 0.0126328938653956, 0.006817361620021601, 0.0103757951973341, 0.01095811116040592, 0.0016830270365341532, 0.00646428491253749]
julia> volume = (6.29e-10)^3
julia> m_eff = 0.12
julia> ϵ_static = 24.1
julia> ϵ_optic = 4.5
julia> phonon_freqs = [4.016471586720514, 3.887605410774121, 3.5313112232401513, 2.755392921480459, 2.4380741812443247, 2.2490917637719408, 2.079632190634424, 2.0336707697261187, 1.5673011873879714, 1.0188379384951798, 1.0022960504442775, 0.9970130778462072, 0.9201781906386209, 0.800604081794174, 0.5738689505255512]
julia> ir_activities = [0.08168931020200264, 0.006311654262282101, 0.05353548710183397, 0.021303020776321225, 0.23162784335484837, 0.2622203718355982, 0.23382298607799906, 0.0623239656843172, 0.0367465760261409, 0.0126328938653956, 0.006817361620021601, 0.0103757951973341, 0.01095811116040592, 0.0016830270365341532, 0.00646428491253749]
julia> MAPIe = material(ϵ_optic, ϵ_static, m_eff, phonon_freqs, ir_activities, volume)
Expand Down

0 comments on commit aab822a

Please sign in to comment.