UT theoretical chemistry code forum

Hi everybody,

I've recently started using the Dimer method and it worked perfectly for most systems, but in one case at one point significant rotation of the dimer stops although the torque is still higher than 1. I'm using ALGO = Normal and EDIFF = 1E-08 for high accuracy, increased DRotMax to 20 and tried DdR = 0.005 and 0.01, but in any case it happens. Below is my current DIMCAR.
Any help would be appreciated!

Thanks,
Josua


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Step Force Torque Energy Curvature Angle
1 0.22115 0.60220 -430.71485 0.15663 1.62184
2 0.30478 1.08872 -430.66637 0.16088 1.10320
2 0.30478 0.50631 -430.66637 0.13978 1.07474
3 0.33071 0.55878 -430.61298 0.12774 1.21746
4 0.38011 0.65348 -430.55521 0.10887 2.83847
5 0.43541 0.66200 -430.49537 0.10753 1.46775
6 0.47027 0.42385 -430.43355 0.07869 0.82444
7 0.48774 0.33734 -430.36981 0.05151 0.69776
8 0.49543 0.42590 -430.30443 0.05355 1.27238
9 0.49692 0.49247 -430.23848 0.03959 1.85689
10 0.50586 0.54032 -430.17323 0.00499 2.49998
11 0.51330 0.55339 -430.11232 -0.04766 2.16319
12 1.41082 1.07213 -430.10465 -0.07871 0.96529
12 1.41082 0.67157 -430.10465 -0.09625 0.73724
13 1.34783 0.90138 -430.08850 -0.03042 0.43281
14 0.94105 1.03199 -430.08228 -0.01272 1.44943
14 0.94105 1.14363 -430.08228 -0.01629 0.70860
14 0.94105 1.17378 -430.08228 -0.01773 0.23121
14 0.94105 1.18307 -430.08228 -0.01896 0.05808
14 0.94105 1.18210 -430.08228 -0.02020 0.00420
14 0.94105 1.18020 -430.08228 -0.02015 0.00323
14 0.94105 1.18036 -430.08228 -0.02019 0.00025
14 0.94105 1.18143 -430.08228 -0.02019 0.00058
14 0.94105 1.18027 -430.08228 -0.02017 -0.00099
14 0.94105 1.18011 -430.08228 -0.02013 -0.00121
14 0.94105 1.18010 -430.08228 -0.02014 0.00079
14 0.94105 1.18015 -430.08228 -0.02002 -0.00134
14 0.94105 1.17962 -430.08228 -0.01984 -0.00289
14 0.94105 1.17919 -430.08228 -0.01935 -0.00341
14 0.94105 1.17898 -430.08228 -0.01945 -0.00131
14 0.94105 1.17941 -430.08228 -0.01996 0.00576
14 0.94105 1.18023 -430.08228 -0.02066 0.00784
14 0.94105 1.18062 -430.08228 -0.02075 0.00134
14 0.94105 1.18074 -430.08228 -0.02060 0.00033
14 0.94105 1.18087 -430.08228 -0.02118 -0.00073
15 1.20578 1.28224 -430.06787 -0.00446 -0.34861
15 1.20578 1.27888 -430.06787 -0.00336 0.01377
15 1.20578 1.27935 -430.06787 -0.00459 -0.01271
15 1.20578 1.27813 -430.06787 -0.00488 0.01019
15 1.20578 1.27859 -430.06787 -0.00480 -0.00178
15 1.20578 1.27831 -430.06787 -0.00479 0.00323
15 1.20578 1.27821 -430.06787 -0.00476 -0.00624
15 1.20578 1.27838 -430.06787 -0.00480 -0.00366
15 1.20578 1.27838 -430.06787 -0.00480 0.00495
15 1.20578 1.27860 -430.06787 -0.00476 -0.00570
15 1.20578 1.27875 -430.06787 -0.00479 -0.00149
15 1.20578 1.27902 -430.06787 -0.00478 -0.00325
15 1.20578 1.27929 -430.06787 -0.00478 -0.00436
15 1.20578 1.27951 -430.06787 -0.00480 -0.00055
15 1.20578 1.27935 -430.06787 -0.00478 0.00175
15 1.20578 1.27981 -430.06787 -0.00478 -0.00440
15 1.20578 1.28003 -430.06787 -0.00478 -0.00200
15 1.20578 1.28024 -430.06787 -0.00477 -0.00286
15 1.20578 1.27937 -430.06787 -0.00464 0.00880
15 1.20578 1.27896 -430.06787 -0.00474 -0.00343
16 1.35193 1.28963 -430.03878 0.01656 -0.30476
16 1.35193 1.30361 -430.03878 0.01501 0.05956
16 1.35193 1.29194 -430.03878 0.01470 -0.01735
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If you post the input files and the OUTCAR (e.g. as a .tar.gz file) we'll take a look and see if we can get to the bottom of the problem.

Alright, here it is. Thank you so much!

The problem disappeared when I used a slightly different starting geometry. So the problem isn't affecting me anymore although I would be curious what exactly it was