Maximum number of rotations in a Dimer run

Vasp transition state theory tools

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vshapovalov
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Joined: Sat May 28, 2011 2:10 am

Maximum number of rotations in a Dimer run

Post by vshapovalov »

Hello!
My dimer run is proceeding smoothly with torque below 2.0, rotation angles less than 0.5 degrees, and the imaginary frequency stable. Is it ok to reduce DRotMax to 2 or 3 in this case to speed up the calculation?

Thank you in advance-
Vladimir
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graeme
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Re: Maximum number of rotations in a Dimer run

Post by graeme »

yes, certainly.
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