Dimer Method for NEB Calculations.

[thilini_boteju]

Hi,

I performed CL-NEB calculation for Li2S decomposition reaction and to further refine the saddle point Dimer method was used as described in VTST tools.

https://theory.cm.utexas.edu/vtsttools/dimer.html

My DIMCAR is as follows,
1 8.05469 3.79890 -301.43543 -4.07839 17.92372
1 8.05469 2.97304 -301.43543 -5.29187 4.98958
1 8.05469 1.20594 -301.43543 -5.47773 7.12758
1 8.05469 0.72911 -301.43543 -5.60039 2.09000
2 2.39716 3.00120 -302.16883 -1.39971 9.94835
2 2.39716 1.43857 -302.16883 -1.90888 4.18863
2 2.39716 0.42785 -302.16883 -2.01997 1.70792
3 0.98730 0.57109 -302.42303 -0.86594 3.36521
4 0.57708 0.54435 -302.45130 -0.67288 2.81004
5 0.45039 0.45457 -302.47736 -1.05083 1.89895
6 0.58472 0.43800 -302.48676 -1.08010 1.95535
7 0.51559 0.51144 -302.52889 -0.53762 2.53202
8 0.70132 0.74738 -302.56288 -0.81322 1.79576
9 0.69442 0.53452 -302.57704 -0.89414 1.86349
10 0.49226 0.40235 -302.60172 -0.80484 1.51841
11 0.47698 0.62715 -302.60882 -0.76902 5.24334
12 0.25197 0.61316 -302.61424 -0.66375 1.84785
13 0.25188 0.34474 -302.61489 -0.70859 1.55869
14 0.21163 0.27255 -302.61347 -0.90996 1.27837
15 0.23527 0.51667 -302.61395 -1.26977 2.05701
16 0.10068 0.38059 -302.61863 -1.03326 1.16543
17 0.11940 0.26818 -302.61878 -0.98119 1.18929
18 0.10394 0.36918 -302.61873 -1.16975 1.73370
19 0.10320 0.37209 -302.61914 -1.29829 1.25082
20 0.06568 0.31448 -302.62020 -1.26845 1.13734
21 0.07319 0.30130 -302.62085 -1.24496 1.18205
22 0.08207 0.26903 -302.62105 -1.21726 1.58813

I calculated the vibrational frequency for the CONTCAR here and it gave one imaginary frequency. Can I assume I have the correct TS here. Also how can I find the energy barrier after the DIMER calculation.

[henrique_miranda]

VTST is not software developed by the VASP Software GmbH, so unfortunately we cannot give you any guidance on how to use it.
Perhaps some other users have experience with this package?