thirdorder

A Python script to help create input files for computing anhamonic interatomic force constants, harnessing the symmetries of the system to minimize the number of required DFT calculations. A second mode of operation allows the user to build the third-order IFC matrix from the results of those runs.

homepage: https://bitbucket.org/sousaw/thirdorder/

version	toolchain
1.1.1	foss/2022a

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