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constrain_dft [2012/11/15 15:24] vlada |
constrain_dft [2012/11/15 15:25] vlada |
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iquench = 0 | iquench = 0 | ||
max_scf_iterations = 200 | max_scf_iterations = 200 | ||
- | icdft = 1 | + | icDFT = 1 |
&END | &END | ||
Line 38: | Line 38: | ||
6 ! hole state to be formed | 6 ! hole state to be formed | ||
7 ! excited electron state to be formed | 7 ! excited electron state to be formed | ||
- | 1 ! occupancy of excited electron | + | 1.0 ! occupancy of excited electron |
</code> | </code> | ||
Results of such calculation is on the fig[1] | Results of such calculation is on the fig[1] |