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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