maximum number of atoms
Moderator: bguster
maximum number of atoms
I tried to calculate a molecule with 219 atoms. I got the error message said more than 132 columns are used in typat. Does this mean the maximum number of atoms the molecule can have is 132?
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david.waroquiers
- Posts: 138
- Joined: Sat Aug 15, 2009 12:45 am
Re: maximum number of atoms
Hello,
No there is no maximum for the number of atoms (or maybe there is but a lot more than 219). Your problem is probably due to your input file. I guess you put everything on one line. Put it on many lines instead like in the following :
typat 1 1 2 2 3 3 3
3 3 3 3 4 4 5 5
5 5 5 5 5 6 6 6
David
No there is no maximum for the number of atoms (or maybe there is but a lot more than 219). Your problem is probably due to your input file. I guess you put everything on one line. Put it on many lines instead like in the following :
typat 1 1 2 2 3 3 3
3 3 3 3 4 4 5 5
5 5 5 5 5 6 6 6
David