print the MD step number in MOLECULAR_STATES file

lml... at gmail.com lml... at gmail.com
Sun May 27 00:31:53 UTC 2007


 I run MD calculation and want to print the step number ( iteration
level) in the MOLECULAR_STATES  file for my MD calculation. I do not
know why my input does not work for Molecular states part (it can
print the diplole for each step but it does not print step number
along the  MOLECULAR_STATES), but Mulliken is ok.

 &PRINT
   &MULLIKEN
    COMMON_ITERATION_LEVELS 10000
    ADD_LAST NUMERIC
    FILENAME ./mulliken
   &END MULLIKEN

   &MOLECULAR_STATES
    COMMON_ITERATION_LEVELS 10000
    FILENAME ./dipole
    ADD_LAST NUMERIC
   &END MOLECULAR_STATES

   &LOCALIZATION LOW
    ADD_LAST NUMERIC
    COMMON_ITERATION_LEVELS 10000
    FILENAME ./loc
    LOC_TYPE L1SD #JACOBI #DIRECT #Crzay
    EPS_LOCALIZATION 1.0E-8
   &END LOCALIZATION
  &END PRINT




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