example:electronic_structure_analysis
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example:electronic_structure_analysis [2009/11/07 10:31] jelen |
example:electronic_structure_analysis [2011/02/18 13:13] (current) |
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| 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 | ||
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| 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 |
| - | ... | + | ... |
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| - | 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]. |
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| + | real density of state of the HOMO molecular state \\ | ||
| - | real density of state of the HOMO molecular state <br\> | ||
| - | [[Image:HOMO.png]]<br\> | ||
| - | real density of state of the LUMO molecular state <br\> | ||
| - | [[Image:LUMO.png]]<br\> | ||
example/electronic_structure_analysis.1257586309.txt.gz · Last modified: 2011/02/18 13:14 (external edit)
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