This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision | ||
example:electronic_structure_analysis [2009/11/07 10:23] jelen |
example:electronic_structure_analysis [2011/02/18 13:13] (current) |
||
---|---|---|---|
Line 20: | Line 20: | ||
1 142 | 1 142 | ||
- | ------ 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 \\ | ||
- | 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\> | ||