How to test a norm-conserving pseudopotential

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Presentation transcript:

How to test a norm-conserving pseudopotential Objectives Test a norm-conserving pseudopotential using ATOM

Description of the input file of the ATOM code for a pseudopotential test N 1s2 2s2 2p3 3d0 4f0 core valence Concatenations of all electron For each configuration, the block is the same as for an all electron calculations, replacing pt instead of ae And pseudopotential tests for the same configurations and in the same order

How to run a pseudopotential test with ATOM Run the script First, the name of the input Second, the name of the pseudopotential in .vps (unformatted) format Different output files in a new directory The name of the directory is the concatenation of the name of the input file and the name of the pseudopotential file, both without the .inp and the .vps extensions An explanation of the different files can be found in the ATOM User’s Guide (page 6)

How to compare the AE and PS eigenvalues for different configurations Repeat for the p, d, anf f shells Units in Ry The typical difference should be of around 1 mRyd for a ``good'' pseudopotential The real proof of good transferability, remember, can only come from a molecular or solid-state calculation Note that the PT levels are labeled starting from principal quantum number 1

Cross excitations between different configurations How to compare the differences in total energies between different configurations All electron Cross excitations between different configurations Pseudoatom The typical difference should be of around 1 mRyd for a “good” pseudopotential