number_of_accessible_atoms_for_electronic_state
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision | Next revision Both sides next revision | ||
|
number_of_accessible_atoms_for_electronic_state [2014/12/12 11:03] silja |
number_of_accessible_atoms_for_electronic_state [2014/12/12 11:05] silja |
||
|---|---|---|---|
| Line 7: | Line 7: | ||
| To write out number of accessible atoms for electronic states keyword iwrtpop must be set equal to 1 in ''fireball.in'' inside &OUTPUT. ''fireball.in'' file should look like: | To write out number of accessible atoms for electronic states keyword iwrtpop must be set equal to 1 in ''fireball.in'' inside &OUTPUT. ''fireball.in'' file should look like: | ||
| - | &OPTION | + | |
| + | 5 | ||
| + | -5 | ||
| + | |||
| + | The range of states for wich number of accessible atoms is calculated can be limited. To limit range we use ''pop.optional'', which has 2 rows: lower energy range and upper energy range. | ||
| + | |||
| + | &OPTION | ||
| basisfile = answer.bas | basisfile = answer.bas | ||
| nstepf = 1 | nstepf = 1 | ||
| Line 17: | Line 23: | ||
| iwrtpop = 1 | iwrtpop = 1 | ||
| &END | &END | ||
| - | |||
| - | The range of states for wich number of accessible atoms is calculated can be limited. To limit range we use ''pop.optional'', which has 2 rows: lower energy range and upper energy range. | ||
| - | |||
| - | -5 | ||
| - | 5 | ||
| - | |||
| **output file** | **output file** | ||
number_of_accessible_atoms_for_electronic_state.txt · Last modified: 2014/12/12 11:06 (external edit)
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
