Improved formatting for the out.dat file was checked into cvs. I also added a routine to deal with periodic boundaries into dimer.F.
Chain.F no longer prints that it is doing an NEB calculation for regular vasp runs.
I've updated the tar file.
There exists tiny bug at 218, 219 and 300 lines in ...
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- Thu May 26, 2005 2:32 pm
- Forum: VTSTTools
- Topic: Updated dimer.F
- Replies: 3
- Views: 21161