Transition state calculation stop with high force using DIMER methods and IOPT=1

Vasp transition state theory tools

Moderator: moderators

graeme
Site Admin
Posts: 2256
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: Transition state calculation stop with high force using DIMER methods and IOPT=1

Post by graeme »

The TS3 calculations do not look good. It seems that your initial state may not be close to a saddle. In the DROTMAX=30 calculation, the structure has changed significantly in search of a saddle which is not near to the initial state.

There is also something strange in that the initial rotation goes to a positive curvature after seeing some negative values. Additionally the torque rises, which is also not a good sign. I'm a little worried that your force might not be sufficiently accurate to determine the curvature and torque. Try setting ediff = 1e-8.
madmax
Posts: 15
Joined: Wed Jul 13, 2022 1:20 am

Re: Transition state calculation stop with high force using DIMER methods and IOPT=1

Post by madmax »

Dear Professor Graeme,
Thank you for your reply. I will recalculate the TS3. And I am still confused about the thing that the content in DIMCAR does not update when finishing the first step. Is this a normal phenomenon?
madmax
Posts: 15
Joined: Wed Jul 13, 2022 1:20 am

Re: Transition state calculation stop with high force using DIMER methods and IOPT=1

Post by madmax »

Dear Professor Graeme,
I also recalculated the transition state with IVDW=12, and in Cl-NBE calculations, the process went reasonable as before. For the dimer calculations later, the process in the DIMER is better than before, like this:
For ediffg = -0.02:
Step Force Torque Energy Curvature Angle
1 0.09178 1.76838 -245.75735 -2.33549 4.00568
1 0.09178 2.01978 -245.75735 -2.30098 3.35581
1 0.09178 1.44139 -245.75735 -2.34714 3.10136
1 0.09178 1.34370 -245.75735 -2.34395 3.10880
1 0.09178 1.38835 -245.75735 -2.37032 2.57307
2 0.06569 2.33279 -245.75749 -2.53492 4.37920
2 0.06569 2.47198 -245.75749 -2.53173 4.41384
2 0.06569 3.02138 -245.75749 -2.42748 4.86636
2 0.06569 2.64125 -245.75749 -2.50956 -0.10252
2 0.06569 2.63868 -245.75749 -2.51223 0.75440
3 0.06569 --- -245.75749 --- ---

but for ediffg = -0.01, the DIMCAR looks like this:
Step Force Torque Energy Curvature Angle
1 0.09178 1.76838 -245.75735 -2.33549 4.00568
1 0.09178 2.01978 -245.75735 -2.30098 3.35581
1 0.09178 1.44139 -245.75735 -2.34714 3.10127
1 0.09178 1.34368 -245.75735 -2.34394 3.10877
1 0.09178 1.38835 -245.75735 -2.37032 2.57307
2 0.06569 2.33278 -245.75749 -2.53492 4.37924
2 0.06569 2.47198 -245.75749 -2.53173 4.41392
2 0.06569 3.02140 -245.75749 -2.42747 4.86638
2 0.06569 2.64125 -245.75749 -2.50956 -0.10253
2 0.06569 2.63868 -245.75749 -2.51223 0.75439
3 0.05759 2.91751 -245.75761 -1.92254 0.15546
3 0.05759 2.92230 -245.75761 -1.92088 0.14777
3 0.05759 2.93742 -245.75761 -1.91889 -0.00129
3 0.05759 2.93720 -245.75761 -1.91887 0.01104
3 0.05759 2.93783 -245.75761 -1.91882 0.00511
4 0.05983 2.19850 -245.75767 -1.49264 -0.57344
4 0.05983 2.16015 -245.75767 -1.50041 0.33310
4 0.05983 2.18997 -245.75767 -1.49435 -0.36778
4 0.05983 2.16058 -245.75767 -1.50025 0.36252
4 0.05983 2.18960 -245.75767 -1.49438 -0.36332
5 0.09165 1.67846 -245.75783 -0.49593 0.50456
5 0.09165 1.66737 -245.75783 -0.49503 0.11116
5 0.09165 1.67248 -245.75783 -0.49473 0.02022
5 0.09165 1.67342 -245.75783 -0.49468 0.00258
5 0.09165 1.67356 -245.75783 -0.49467 0.00055
6 0.08381 2.34119 -245.75810 -2.20069 -0.33863
6 0.08381 2.17939 -245.75810 -2.26786 0.16990
6 0.08381 2.18713 -245.75810 -2.26755 0.02335
6 0.08381 2.18843 -245.75810 -2.26747 0.00335
6 0.08381 2.18862 -245.75810 -2.26746 0.00050
7 0.09816 2.09056 -245.75852 -1.44898 0.20898
7 0.09816 2.07415 -245.75852 -1.44585 0.05416
7 0.09816 2.07626 -245.75852 -1.44557 0.00866
7 0.09816 2.07661 -245.75852 -1.44551 0.00144
7 0.09816 2.07667 -245.75852 -1.44550 0.00025
8 0.09859 2.49118 -245.75877 0.09702 0.10200

What do you think I should do to get reasonable results? Thanks a lot for your reply.
graeme
Site Admin
Posts: 2256
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: Transition state calculation stop with high force using DIMER methods and IOPT=1

Post by graeme »

Keep that ediffg=-0.01 calculation running - it may still converge.
madmax
Posts: 15
Joined: Wed Jul 13, 2022 1:20 am

Re: Transition state calculation stop with high force using DIMER methods and IOPT=1

Post by madmax »

Dear Professor Graeme,
Thanks a lot for your reply, I will recalculate this. Have a good day.
madmax
Posts: 15
Joined: Wed Jul 13, 2022 1:20 am

Re: Transition state calculation stop with high force using DIMER methods and IOPT=1

Post by madmax »

graeme wrote:
> Keep that ediffg=-0.01 calculation running - it may still converge.
Dear Professor Graeme,
I am very glad to tell you that the dimer calculation was convergent. Thanks a lot for your suggestions. And the DIMCAR is as below:
Step Force Torque Energy Curvature Angle
1 0.15098 2.41262 -245.75855 -1.09594 5.80461
1 0.15098 2.58088 -245.75855 -1.18024 4.08713
1 0.15098 1.26742 -245.75855 -1.29227 2.87266
1 0.15098 1.33943 -245.75855 -1.31323 3.35443
1 0.15098 1.20540 -245.75855 -1.30838 2.35058
2 0.05306 2.44819 -245.75891 -1.20842 5.60033
2 0.05306 2.57246 -245.75891 -1.34865 4.45446
2 0.05306 3.23094 -245.75891 -1.24581 3.24980
2 0.05306 3.02103 -245.75891 -1.26760 3.18021
2 0.05306 3.08049 -245.75891 -1.26375 1.19738
3 0.06441 5.17636 -245.75900 -0.77066 -3.02741
3 0.06441 5.47443 -245.75900 -0.72567 -0.31059
3 0.06441 5.51590 -245.75900 -0.72438 -0.06470
3 0.06441 5.52446 -245.75900 -0.72396 -0.01411
3 0.06441 5.52634 -245.75900 -0.72386 -0.00319
4 0.06359 4.91896 -245.75912 -0.84637 -1.48871
4 0.06359 4.94258 -245.75912 -0.91314 0.62598
4 0.06359 4.88378 -245.75912 -0.92424 0.23837
4 0.06359 4.97550 -245.75912 -0.85802 -0.61863
4 0.06359 4.91957 -245.75912 -0.91712 0.47364
5 0.04715 4.29015 -245.75918 -1.55145 -0.28881
5 0.04715 4.33976 -245.75918 -1.55186 0.30362
5 0.04715 4.33754 -245.75918 -1.54991 -0.05864
5 0.04715 4.34246 -245.75918 -1.54916 -0.01811
5 0.04715 4.34400 -245.75918 -1.54897 -0.00559
6 0.04151 4.92166 -245.75922 -1.36762 -0.99090
6 0.04151 4.99975 -245.75922 -1.35863 0.55457
6 0.04151 4.87212 -245.75922 -1.38180 -0.34887
6 0.04151 4.91601 -245.75922 -1.37434 -0.10821
6 0.04151 4.93010 -245.75922 -1.37290 -0.03302
7 0.03431 5.34437 -245.75924 -1.50370 0.38046
7 0.03431 5.34869 -245.75924 -1.51006 0.37751
7 0.03431 5.30574 -245.75924 -1.51419 0.10309
7 0.03431 5.29416 -245.75924 -1.51395 0.02754
7 0.03431 5.29122 -245.75924 -1.51427 0.00775
8 0.03292 4.49038 -245.75926 -1.56021 1.03441
8 0.03292 4.41159 -245.75926 -1.53909 0.16129
8 0.03292 4.39780 -245.75926 -1.53745 0.04749
8 0.03292 4.39396 -245.75926 -1.53780 0.01456
8 0.03292 4.39280 -245.75926 -1.53790 0.00447
9 0.02795 5.47955 -245.75927 -1.63080 1.71768
9 0.02795 5.38403 -245.75927 -1.65495 -0.19698
9 0.02795 5.38869 -245.75927 -1.65492 0.18105
9 0.02795 5.38406 -245.75927 -1.65342 -0.19666
9 0.02795 5.39013 -245.75927 -1.65488 0.19166
10 0.02093 --- -245.75927 --- ---
And there is another calculation of TS3 structure with IVDW=12 optimized. And the DIMCAR is as below:
Step Force Torque Energy Curvature Angle
1 0.15186 2.22605 -246.48423 0.07655 8.04436
1 0.15186 2.78844 -246.48423 0.21514 5.16507
1 0.15186 1.49163 -246.48423 0.03745 3.65034
1 0.15186 2.30843 -246.48423 -0.03829 5.92808
1 0.15186 2.26191 -246.48423 0.08989 4.75765
2 0.56123 3.42496 -246.47980 -0.15433 8.52211
2 0.56123 2.16137 -246.47980 -0.54984 3.78067
2 0.56123 2.38709 -246.47980 -0.63854 6.59025
2 0.56123 2.31006 -246.47980 -0.65418 6.33439
2 0.56123 2.23484 -246.47980 -0.76382 4.83779
3 0.20720 2.85835 -246.48567 -0.79678 1.94264
3 0.20720 2.74417 -246.48567 -0.80355 3.14929
3 0.20720 3.04654 -246.48567 -0.79131 0.79369
3 0.20720 3.09606 -246.48567 -0.78388 1.05378
3 0.20720 3.20464 -246.48567 -0.80748 -0.49568
4 0.19232 3.78371 -246.48642 -0.62145 -3.12363
4 0.19232 3.64296 -246.48642 -0.63215 0.02965
4 0.19232 3.64292 -246.48642 -0.63339 0.01723
4 0.19232 3.64338 -246.48642 -0.63340 0.00972
4 0.19232 3.64362 -246.48642 -0.63340 0.00390
5 0.19415 3.16553 -246.48681 -0.06645 1.56064
5 0.19415 3.14167 -246.48681 -0.06309 -0.07962
5 0.19415 3.18631 -246.48681 -0.06526 0.35203
5 0.19415 3.15435 -246.48681 -0.06198 -0.27991
5 0.19415 3.14164 -246.48681 -0.06287 -0.05283
6 0.17755 3.29022 -246.48673 0.18714 0.95570
6 0.17755 3.33532 -246.48673 0.17677 0.51313
6 0.17755 3.36415 -246.48673 0.17962 0.13435
6 0.17755 3.37265 -246.48673 0.18072 0.03363
6 0.17755 3.37482 -246.48673 0.18100 0.01077
7 0.58477 4.08961 -246.47490 -0.07189 -0.55615
7 0.58477 4.04368 -246.47490 -0.02634 0.24172
7 0.58477 4.06499 -246.47490 -0.10037 0.00118
7 0.58477 4.06503 -246.47490 -0.10033 0.00313
7 0.58477 4.06521 -246.47490 -0.10031 0.00073
8 0.28348 4.26358 -246.48049 0.07840 -4.68837
8 0.28348 3.68152 -246.48049 -0.01674 -0.04365
8 0.28348 3.67655 -246.48049 -0.01943 -0.03608
8 0.28348 3.67600 -246.48049 -0.01915 -0.01011
8 0.28348 3.67583 -246.48049 -0.01907 -0.00300
9 0.22044 3.23787 -246.48250 0.04433 0.93804
9 0.22044 3.35617 -246.48250 0.02520 -0.56123
9 0.22044 3.36105 -246.48250 0.02833 -0.11161
9 0.22044 3.36189 -246.48250 0.02899 -0.03399
9 0.22044 3.35846 -246.48250 0.04758 0.26368
10 0.75001 2.95296 -246.47542 -0.50430 0.02468
10 0.75001 2.98153 -246.47542 -0.48904 0.32320
10 0.75001 2.97577 -246.47542 -0.49150 0.08554
10 0.75001 2.97483 -246.47542 -0.49194 0.02377
10 0.75001 2.97461 -246.47542 -0.49206 0.00666
11 0.29969 3.27917 -246.48544 -0.67331 -2.57175
11 0.29969 2.97608 -246.48544 -0.83779 1.48935
11 0.29969 3.30961 -246.48544 -0.66638 -1.49716
11 0.29969 2.97393 -246.48544 -0.83843 1.48565
11 0.29969 3.30989 -246.48544 -0.66635 -1.48864
12 0.15500 3.62515 -246.48697 -0.52230 2.28221
12 0.15500 3.40043 -246.48697 -0.54588 -0.09368
12 0.15500 3.40803 -246.48697 -0.54466 0.00103
12 0.15500 3.40794 -246.48697 -0.54469 0.00000
12 0.15500 3.40794 -246.48697 -0.54469 0.00005
13 0.11647 2.88510 -246.48751 -0.81967 0.74329
13 0.11647 3.16144 -246.48751 -0.80553 -0.76725
13 0.11647 2.90089 -246.48751 -0.81103 1.06258
13 0.11647 3.17418 -246.48751 -0.80542 -0.98398
13 0.11647 2.98426 -246.48751 -0.81823 0.78820
14 0.12709 3.76596 -246.48761 0.19956 -2.18643
14 0.12709 3.74315 -246.48761 0.22590 -0.16150
14 0.12709 3.74664 -246.48761 0.22656 -0.05216
14 0.12709 3.74828 -246.48761 0.22715 -0.01655
14 0.12709 3.74880 -246.48761 0.22734 -0.00529
15 0.66264 3.66457 -246.47375 0.04931 0.71180
15 0.66264 3.81965 -246.47375 0.03997 0.24845
15 0.66264 3.81428 -246.47375 0.03754 0.08563
15 0.66264 3.81269 -246.47375 0.03683 0.02848
15 0.66264 3.81238 -246.47375 0.03662 0.01148
16 1.15552 4.05543 -246.45408 0.22149 -0.59980
16 1.15552 4.07671 -246.45408 0.20284 0.18608
16 1.15552 4.07027 -246.45408 0.20025 0.05237
16 1.15552 4.06872 -246.45408 0.20032 0.01528
16 1.15552 4.06829 -246.45408 0.20020 0.00464
17 1.70225 3.62643 -246.42119 -0.14667 0.83468
17 1.70225 3.63145 -246.42119 -0.17863 0.44792
17 1.70225 3.63086 -246.42119 -0.18115 0.11135
17 1.70225 3.63152 -246.42119 -0.18100 0.02725
17 1.70225 3.63173 -246.42119 -0.18107 0.00677
18 0.78707 3.60394 -246.47600 0.78412 -0.13663
18 0.78707 3.61827 -246.47600 0.76432 0.35983
18 0.78707 3.64693 -246.47600 0.77673 -0.02013
18 0.78707 3.64733 -246.47600 0.77685 -0.00410
18 0.78707 3.64736 -246.47600 0.77686 -0.00143
19 1.25280 4.05583 -246.44203 0.79640 -1.81798
19 1.25280 3.99182 -246.44203 0.73047 0.50702
19 1.25280 3.98271 -246.44203 0.72532 0.11382
19 1.25280 3.98176 -246.44203 0.72457 0.03124
The calculation files have been attached, is it reasonable for this TS3 calculation to continue the process or what do you think I should do to get converged results, looking forward to your reply.
Attachments
TS3.tar.gz
without password
(6.69 MiB) Downloaded 54 times
TS3.tar.gz
with password
(6.69 MiB) Downloaded 507 times
Post Reply