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. I ...
Search found 2 matches
- Sun May 04, 2014 5:57 am
- Forum: VTSTTools
- Topic: VASP-MD velocities and VACF
- Replies: 21
- Views: 571339
- Sat Apr 26, 2014 9:54 am
- Forum: VTSTTools
- Topic: VASP-MD velocities and VACF
- Replies: 21
- Views: 571339
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 1 1.0
5 ...
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 1 1.0
5 ...