example:electronic_structure_analysis
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example:electronic_structure_analysis [2009/11/07 10:23] jelen |
example:electronic_structure_analysis [2009/11/24 10:18] jelen |
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| - | ------ the energy eigenvalues ---- | + | --- the energy eigenvalues --- |
| -20.77644 -20.17576 -19.32420 -18.49408 | -20.77644 -20.17576 -19.32420 -18.49408 | ||
| -18.49262 -17.56440 -17.48782 -16.37893 | -18.49262 -17.56440 -17.48782 -16.37893 | ||
| Line 61: | Line 61: | ||
| - | ... | + | ... |
| - | Band n = 24 k-points: ioccupy = 1 | + | Band n = 24 k-points: ioccupy = 1 |
| - | Band n = 25 k-points: ioccupy = 1 | + | Band n = 25 k-points: ioccupy = 1 |
| - | Band n = 26 k-points: ioccupy = 1 | + | Band n = 26 k-points: ioccupy = 1 |
| - | Band n = 27 k-points: ioccupy = 1 | + | Band n = 27 k-points: ioccupy = 1 |
| - | Band n = 28 k-points: ioccupy = 1 | + | Band n = 28 k-points: ioccupy = 1 |
| - | Band n = 29 k-points: ioccupy = 1 | + | Band n = 29 k-points: ioccupy = 1 |
| - | Band n = 30 k-points: ioccupy = 1 | + | Band n = 30 k-points: ioccupy = 1 |
| - | Band n = 31 k-points: ioccupy = 1 | + | Band n = 31 k-points: ioccupy = 1 |
| - | Band n = 32 k-points: ioccupy = 1 | + | Band n = 32 k-points: ioccupy = 1 |
| - | Band n = 33 k-points: ioccupy = 1 | + | Band n = 33 k-points: ioccupy = 1 |
| - | Band n = 34 k-points: ioccupy = 1 | + | Band n = 34 k-points: ioccupy = 1 |
| - | Band n = 35 k-points: ioccupy = 1 | + | Band n = 35 k-points: ioccupy = 1 |
| - | Band n = 36 k-points: ioccupy = 1 | + | Band n = 36 k-points: ioccupy = 1 |
| - | Band n = 37 k-points: ioccupy = 0 | + | Band n = 37 k-points: ioccupy = 0 |
| - | Band n = 38 k-points: ioccupy = 0 | + | Band n = 38 k-points: ioccupy = 0 |
| - | Band n = 39 k-points: ioccupy = 0 | + | Band n = 39 k-points: ioccupy = 0 |
| - | Band n = 40 k-points: ioccupy = 0 | + | Band n = 40 k-points: ioccupy = 0 |
| - | Band n = 41 k-points: ioccupy = 0 | + | Band n = 41 k-points: ioccupy = 0 |
| - | Band n = 42 k-points: ioccupy = 0 | + | Band n = 42 k-points: ioccupy = 0 |
| - | Band n = 43 k-points: ioccupy = 0 | + | Band n = 43 k-points: ioccupy = 0 |
| - | ... | + | ... |
| Line 133: | Line 133: | ||
| &END | &END | ||
| - | Real-space densities of individual molecular levels are stored in '''bandplot_XXXX.xsf''' files, where ''XXXX'' means number of given molecular orbital. These files are stored in an internal format of visualization program [http://www.xcrysden.org XCrysden]. | + | Real-space densities of individual molecular levels are stored in ''bandplot_XXXX.xsf'' files, where ''XXXX'' means number of given molecular orbital. These files are stored in an internal format of visualization program [http://www.xcrysden.org XCrysden]. |
| - | real density of state of the HOMO molecular state <br\> | + | real density of state of the HOMO molecular state \\ |
| - | [[Image:HOMO.png]]<br\> | + | {{:example:homo-lumo.png|}} |
| - | real density of state of the LUMO molecular state <br\> | + | real density of state of the LUMO molecular state \\ |
| - | [[Image:LUMO.png]]<br\> | + | [[Image:LUMO.png]]\\ |
example/electronic_structure_analysis.txt · Last modified: 2011/02/18 13:13 (external edit)
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