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Local Pseudopotential for Gallium: Data Analysis and Nonlocal Parts

This document details the local pseudopotential calculation for Gallium (Ga) with an emphasis on grid points and provided data files. It discusses the implementation of nonlocal parts using the simple Kleinman-Bylander method which avoids multiple projectors. The analysis includes specifics regarding different angular momentum states, such as p and d states, along with their corresponding quantum numbers. This data is crucial for those working in computational materials science and quantum simulations involving Gallium.

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Local Pseudopotential for Gallium: Data Analysis and Nonlocal Parts

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  1. # # Local pseudopotentail for Ga # 1002 0.02 Ga/loc.1002.02 # ngrid points, dq, and file with data # # Nonlocal parts: plain Kleinman-Bylander, so no multiple projectors (gamma=1) # 8 # number of (l,m) states # # p states: l = 1 # 1 1 1 # l,m,ngamma 2.72934277433817e+02 501 0.02 Ga/nl.p.501.02 # 1 0 1 # l,m,ngamma 2.72934277433817e+02 501 0.02 Ga/nl.p.501.02 # 1 -1 1 # l,m,ngamma 2.72934277433817e+02 501 0.02 Ga/nl.p.501.02 # # # d states: l=2 # 2 2 1 # l,m,gamma 1.60681057535599e+02 501 0.02 Ga/nl.d.501.02 # 2 1 1 # l,m,gamma 1.60681057535599e+02 501 0.02 Ga/nl.d.501.02 # 2 0 1 # l,m,gamma 1.60681057535599e+02 501 0.02 Ga/nl.d.501.02 # 2 -1 1 # l,m,gamma 1.60681057535599e+02 501 0.02 Ga/nl.d.501.02 # 2 -2 1 # l,m,gamma 1.60681057535599e+02 501 0.02 Ga/nl.d.501.02

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