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Re^6: ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... ****

Siddheshwar Chopra
sidhusai@gmail.com

Dear Pavel,
The problem was with the geometry i used. I replaced it with C1 and it worked just fine..




n Wed Jan 2 '13 11:47pm, Solntsev Pasha wrote
----------------------------------------------
>Dear  Siddheshwar.

>You probably didn't specify unique coordinates in $data block. I attached correct input file. Please, check it once again before you submit your job.

>Pavel.
>
>
>
>On Wed Jan 2 '13 7:23pm, Siddheshwar Chopra wrote
>-------------------------------------------------
>>Dear Luca,
>>As pointed out by you,I did make the changes and ran the input file again. BUT unfortunately again I get the same error. Please tell me what wrong have I done now.

>>Regards,

>>On Wed Jan 2 '13 3:15pm, Luca Maidich wrote
>>-------------------------------------------
>>>Dear Siddheshwar,
>>>you're right, the formula is 3N-5 for linear systems and 3N-6 for others, where N is the number of atoms. I think I read somewhere (but don't remember where, I'm sorry) that it's not compulsory to use the exact number it is sufficient to use something different than 1 or 0...by the way, as I said before, I think that using the right number is a good practice :)

>>>Kind Regards
>>>Luca

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