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Re^2: Optimization and NBO Calculation

Masoud Nahali
masoudnahali@gmail.com


Dear Alex

Yes ! when we optimize a system and specify NBO commands in FF it makes sense to use the NBO data after optimization not before that. So why does FF report it before optimization too ?

Sometimes if you consider different commands inside the NBO section there would be vast of data calculated and written in the output file. So not only it takes longer time it makes larger output file. Also it can cause "misunderstanding" for some users since the NBO output would be too large and someone would use the first reported one without considering the one after optimization. They would be too different with each other.

Finally if you would prefer to keep the format I suggest you to specify them in a more clear way.
For example something like below lines. It would avoid misusing the data. Many Thanks, Sincerely Yours, m


****************************************
First NBO RUN
****************************************


****************************************
Final NBO RUN (for optimized structure)
****************************************  




----------------------------------------
Masoud Nahali
SUT
masoud.nahali@gmail.com
alum.sharif.edu/~m_nahali    





On Sat Dec 15 '12 8:13am, Alex Granovsky wrote
----------------------------------------------
>Dear Masoud,

>this behavior is consistent and quite traditional for Firefly.
>This is also what various visualizers expect to find in the output file.
>Does this behavior create some specific problems?
>Are there any specific reasons why you are asking to change this?

>Kind regards,
>Alex Granovsky
>
>
>
>On Sun Dec 9 '12 2:07am, Masoud Nahali wrote
>--------------------------------------------
>>Hi

>>When we optimize a system by DFT considering NBO commands in the Firefly input file, Firefly does the NBO calculations twice and write them as output. One is before starting DFT optimization process and the another one is after last optimization step. It seems to be reasonable to write it once just after finishing the last optimization step ? Shouldn't it ?

>>Is there any keyboard to force it to do that once or there is a need to do a small change in the code ?
>>I appreciate your reply in advance. Many Thanks, Sincerely Yours.
>>
>>
>>                                                                            Best Wishes, m

>>                                                                        
>>
>>
>>
>>----------------------------------------
>>Masoud Nahali
>>SUT
>>masoud.nahali@gmail.com
>>alum.sharif.edu/~m_nahali

>>


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