exercises:2016_uzh_cmest:electronic_structure_dft
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exercises:2016_uzh_cmest:electronic_structure_dft [2016/10/07 05:29] – [1. Step: Running a DFT calculation] tmueller | exercises:2016_uzh_cmest:electronic_structure_dft [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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$ cd $CP2K_DATA_DIR | $ cd $CP2K_DATA_DIR | ||
$ less BASIS_SET | $ less BASIS_SET | ||
- | $ less GTH_POTENTIALS | + | $ less POTENTIAL |
</ | </ | ||
Line 111: | Line 111: | ||
</ | </ | ||
- | Now return to the previous (exercise) directory ('' | + | Now return to the previous (exercise) directory ('' |
Compare the energy calculated using DFT-LDA ('' | Compare the energy calculated using DFT-LDA ('' | ||
exercises/2016_uzh_cmest/electronic_structure_dft.1475818173.txt.gz · Last modified: 2020/08/21 10:15 (external edit)