mirror of
https://github.com/triqs/dft_tools
synced 2024-06-30 00:44:34 +02:00
819fc987f0
The files from the original vasp-interface repository are reshuffled in accord with the directory structure of dft_tools. Some of the directories, such as 'test' (unit tests for the interface), 'examples' (simple examples for the development purposes) are temporarily placed into 'python/vasp' directory to avoid confusion with integral tests and examples of dft_tools.
21 lines
227 B
INI
21 lines
227 B
INI
[General]
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EFERMI = -0.6
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[Group 1]
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SHELLS = 1 2
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EMIN = -7.6
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EMAX = 2.7
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[Shell 1]
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# Ni shell
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IONS = 5 6 7 8
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LSHELL = 2
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RTRANSFORM =
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0.0 0.0 0.0 0.0 1.0
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0.0 0.0 1.0 0.0 0.0
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[Shell 2]
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# Oxygen shell
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IONS = 9..20
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LSHELL = 1
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