Search found 2 matches

by tyuttian
Sun May 04, 2014 5:57 am
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 15
Views: 34043

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....
by tyuttian
Sat Apr 26, 2014 9:54 am
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 15
Views: 34043

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 ...