Shell scripting is used to create input (potentials, SCF and JXC) files with both, the Vienna Ab initio Simulation Package and the Munich SPRKKR-program package for structures such as cubic L Fe
MnSi to DO
Fe
MnGe. A script was created yet to gather all the exchange-correlation energies from a SPR-KKR output.
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Shell scripts for automating VASP and SPR-KKR calculations, generating input files and extracting exchange-correlation energies.
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miguelangelooscardoso/crystal-structure-optimisation
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Shell scripts for automating VASP and SPR-KKR calculations, generating input files and extracting exchange-correlation energies.
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