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Re: Regarding with dynamic vv2 on Hexagonal crystal simulation
Allen_123 #37804 01/10/20 11:48 AM
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No, LEAP and vv2 did not give similar cell dimensions. However, both methods give smaller a and b lengths but larger c lengths. The error is about 10% with respect to literature values. There is also an error occurred in vv2(drude) simulation.
TransfXTL: Finite rotation!
TransfXTL: This should not happen!
TransfXTL: rot 1.0000 0.0000 0.0000
TransfXTL: rot -0.0000 1.0000 0.0000
TransfXTL: rot 0.0000 -0.0000 1.0000
TransfXTL: Rotation angle 1.0000

But, I didn't find any information regarding with this error message in the forum.

Re: Regarding with dynamic vv2 on Hexagonal crystal simulation
Allen_123 #37805 01/10/20 06:28 PM
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I've never seen that error before; it's possible you cannot use that setup for Drude simulations.


Rick Venable
computational chemist

Re: Regarding with dynamic vv2 on Hexagonal crystal simulation
Allen_123 #37806 01/10/20 06:46 PM
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Please quantify "did not give similar cell dimensions" - what were the average values, and the error of the mean? And how long were the simulations? What values do you get from two independent LEAP simulations of the same length?

It is quite possible that VV2 does not work correctly for this symmetry. The advice in the original error message is that you should correct the code. Please do so. This is community-supported code, so everybody contributes to the development of code that they need (why should anybody who does not use this particular choice of simulation options spend unpaid time to resolve the issue for you?)


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
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