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number_of_accessible_atoms_for_electronic_state

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number_of_accessible_atoms_for_electronic_state [2014/12/12 11:03]
silja
number_of_accessible_atoms_for_electronic_state [2014/12/12 11:06]
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+  ​ 
 +&OPTION
   basisfile = answer.bas   basisfile = answer.bas
   nstepf = 1   nstepf = 1
Line 20: 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
  
 **output file** **output file**
number_of_accessible_atoms_for_electronic_state.txt · Last modified: 2014/12/12 11:06 (external edit)