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about vtst
Posted: Wed Dec 12, 2007 3:30 am
by lanjh
Professor,
I want to know whether the vtst code can run with serial version? Because now I have no parallel envirement/ If not, how can I obtain the transition state?
Posted: Wed Dec 12, 2007 4:45 am
by graeme
The min-mode following methods (dimer and Lanczos) can both be run in serial.
This is a little bit of a trick, but you can also run a single climbing image NEB. To do this, you can generate a MODECAR vector between your initial and final states, and then do a dimer calculation starting from the midpoint between the states. You can allow the mode to settle into the minimum mode (as in a normal dimer calculation), or you can use a cruder approximation and set DFNMin large so that the mode remains fixed so that the one moving image will maximize along that mode and minimize in other directions. This is similar to a single-image CI-NEB calculation.
Posted: Thu Dec 13, 2007 2:59 am
by lanjh
I have run the dimer calculation~ but the results seems to be terrible. A modecar has been generated, but after 200 steps (unfinished), the structure is not between the initial and final states! It deviates the reaction path. The following is the DIMCAR after 260 steps, can you tell me how to
solve this problem?
SYSTEM = Typical Dimer Run
IBRION=3
POTIM=0.0
ISYM=0
NSW=600
EDIFF=1E-6
EDIFFG=-0.05
ENCUT=420
ENAUG=700
PREC=Norm
LREAL=.FALSE.
LWAVE=.FALSE.
LCHARG=.FALSE.
# DIMER PARAMETERS
ICHAIN=2
DdR=0.005
DRotMax=1
DFNMin=0.01
DFNMax=1.0
# OPTIMIZER PARAMETERS
IOPT=2
22 7.49966 1.85674 -131.95839 0.45024 5.27651
23 7.59841 1.98814 -131.92275 0.65227 4.04432
24 7.59725 1.23662 -131.88530 0.28458 3.47076
25 7.68211 1.23068 -131.83183 0.27102 2.92286
26 7.70315 1.39844 -131.78335 0.26615 2.52352
27 7.74180 0.85877 -131.72912 0.18887 3.01290
28 7.75995 1.04768 -131.68186 0.10624 2.01154
29 7.78499 0.88479 -131.64026 0.11936 1.75362
30 7.79758 0.81472 -131.59147 0.15046 1.64822
31 7.82436 0.59796 -131.53566 0.11359 2.00293
32 7.84138 0.96768 -131.47360 0.12604 1.63216
33 7.83484 0.55643 -131.41805 0.00126 1.25457
34 7.84208 0.50934 -131.36447 -0.09523 2.48962
35 7.80630 0.81241 -131.36316 -0.08953 1.48791
36 5.89347 0.87276 -132.70150 -0.26644 5.41710
37 6.73550 1.11805 -133.12979 0.04938 1.68171
38 7.35367 0.84740 -133.10257 -0.06868 1.44598
39 1.52886 1.30522 -133.31174 0.10077 0.72985
40 1.43254 0.56547 -133.31366 0.05551 0.56576
41 1.49725 0.75224 -133.31101 0.24079 0.47716
42 1.50540 0.87135 -133.30755 -0.10012 0.49971
43 1.44895 0.58467 -133.30782 0.01931 0.32725
44 1.44503 0.37371 -133.30573 0.00986 0.55706
45 1.48408 0.48047 -133.30060 -0.03309 0.29004
46 2.12992 0.64256 -133.33559 0.01679 0.71353
47 2.03060 0.65438 -133.33290 0.25433 0.46892
48 2.05285 0.76410 -133.32576 -0.14775 0.54316
49 0.99402 0.43556 -133.34844 -0.13784 0.48068
50 1.24310 1.34617 -133.41865 0.11025 2.40077
51 1.25171 0.92465 -133.41618 0.06777 1.15994
52 1.23054 0.49302 -133.41383 0.31850 0.74156
53 1.15837 1.10721 -133.41104 0.75733 1.36480
54 1.29839 2.72410 -133.40362 -0.08648 1.57155
55 1.32587 0.67911 -133.40028 0.13948 0.44321
56 1.41249 0.47850 -133.39217 0.13521 0.87929
57 1.37310 0.76444 -133.38324 0.08715 0.62272
58 1.42977 0.62138 -133.37108 -0.04826 1.21444
59 1.07079 0.64730 -133.36714 -0.18355 1.10419
60 1.43670 0.72230 -133.38434 -0.03244 1.37300
61 1.15038 0.50245 -133.42175 0.08057 0.68054
62 1.08888 0.46654 -133.41756 0.06417 0.87023
63 1.05595 0.91456 -133.41196 -0.23756 0.72797