Dimer Method for NEB Calculations.
Posted: Mon Jul 25, 2022 4:57 pm
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.
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.