Search found 2 matches
- Wed Jun 21, 2006 2:15 am
- Forum: VTSTTools
- Topic: which is the preference for EDIFFG flag ?
- Replies: 3
- Views: 12030
Is EDDIFG = -1.0E-3 too small? I tested a case with EDIFFG=-0.05 with another case EDIFFG=-0.001, they gave me almost same results in term of total energy and the dissociation barrier calculated by NEb. But calculation with smaller EDIFFG requires much more calculations. Maybe it is only true for my...
- Tue Jun 20, 2006 6:49 pm
- Forum: VTSTTools
- Topic: writing WVAECAR in NEB calculations?
- Replies: 2
- Views: 9332
writing WVAECAR in NEB calculations?
Hi, all, use fvin.pl after the first run of NEB is finished, only CONTCAR is copied to POSCAR, and then these POSCARs can be used to start a second run. My question is should I also use the WAVECAR by setting ISTART=1 ( and what other output files can be used?) from first run to start the second run...