Steps to Calculate Transport Properties for Metallic Systems with BoltzTraP2 and VASP
I'm currently working on calculating transport properties, specifically carrier concentration and resistivity, for a metallic system using BoltzTraP2 in conjunction with VASP. I've followed the following steps:
1. Structure Optimization: I've optimized the crystal structure of my material.
2. Single Point Energy Calculation: After structure optimization, I performed single-point energy calculations.
3. DOS and Band Structure Calculations: Using a denser k-grid I calculated the Density of States (DOS) and found it metallic and the Band Structure.
4. BoltzTraP2 Calculations: I used BoltzTraP2 to analyze the band structure data. The first command, `btp2 interpolate -m 5 ./`, generated a file named 'interpolation.bt2' Then, I ran `btp2 integrate -t interpolation.bt2 300` to calculate transport properties at 300K. This generated several output files, with the 'interpolation.trace' file being the most important.
Output of trace
Ef[Ry] T[K] N[e/uc] DOS(ef)[1/(Ha*uc)] S[V/K] sigma/tau0[1/(ohm*m*s)] RH[m**3/C] kappae/tau0[W/(m*K*s)] cv[J/(mole-atom*K)] chi[m**3/mol]
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My question is threefold:
A. Fermi Level Selection: BoltzTraP2 provides two Fermi level values, one from DFT and one refined. For metallic systems, should I use the refined Fermi level or the DFT-based Fermi level to calculate transport properties?
B. Energy Range for Transport Properties: The "interpolation.trace" file contains transport quantity values for different energy ranges. As my system is metallic, which energy range near the Fermi level should I consider when calculating transport properties?
C. which is the right choice of data for calculating carrier concentration of should I use N[e/uc] or RH to accurately determine the carrier concentration in my metallic material?if N[e/uc] how to do it?
Are the steps I've followed accurate for calculating transport properties in a metallic system using BoltzTraP2 and VASP? Your insights and advice would be greatly appreciated!
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