Search found 2 matches
- Sun May 04, 2014 5:57 am
- Forum: VTSTTools
- Topic: VASP-MD velocities and VACF
- Replies: 21
- Views: 129492
Re: VASP-MD velocities and VACF
graeme, thank you very much for replying and helping. These days are national holiday of my country, so my replay is late. The script of "xdat2vdat.pl" have two versions: One for vasp.5.*, and another of vasp.4.*.(Right?). I selected the second one. The input files are too large to upload....
- Sat Apr 26, 2014 9:54 am
- Forum: VTSTTools
- Topic: VASP-MD velocities and VACF
- Replies: 21
- Views: 129492
Re: VASP-MD velocities and VACF
VASP version for my compute is 4.6.3, i use the script (see attachment) and have a "outcar"," massfile ",''xdatcar'' in the same file. but the vdatcr can not be produced completely(see attachment). The formation of 'massfile': (for the example of CH4): 1 1 12.0 2 1 1.0 3 1 1.0 4 ...