From aab822ae90024a487027e75f517e8092083765d9 Mon Sep 17 00:00:00 2001 From: Bradley Martin Date: Mon, 11 Dec 2023 16:13:40 +0000 Subject: [PATCH] Update Readme --- README.md | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index 22f2b57..f87c291 100644 --- a/README.md +++ b/README.md @@ -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)