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Both sides previous revision Previous revision Next revision | Previous revision | ||
number_of_accessible_atoms_for_electronic_state [2014/12/12 10:32] silja |
number_of_accessible_atoms_for_electronic_state [2014/12/12 11:06] silja |
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**input files** | **input files** | ||
+ | |||
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 | + | |
+ | &OPTION | ||
basisfile = answer.bas | basisfile = answer.bas | ||
nstepf = 1 | nstepf = 1 | ||
Line 19: | Line 21: | ||
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. | 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 |
- | 5 | + | -5 |
**output file** | **output file** | ||
+ | |||
Output is printed inside populations.dat file. Example of ''populations.dat'' file is shown below. | Output is printed inside populations.dat file. Example of ''populations.dat'' file is shown below. | ||