MD temperature higher than target setting

Graphical user interfaces and scripting environments for Abinit.
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Riping
Posts: 2
Joined: Thu Sep 27, 2018 3:00 am

MD temperature higher than target setting

Post by Riping » Thu Oct 25, 2018 3:17 pm

Dear All,

The temperature in ABINIT MD calculation is usually several hundrads higher than the target temperature, when using ionmov=13 optcell=2.
For example, when I set 1000 K, it finally give the average value of 1400K.
Usually, how to solve this problem?

Thank you very much.
Best regards.

Riping Wang
2018.10.25

gonze
Posts: 397
Joined: Fri Aug 14, 2009 8:29 pm

Re: MD temperature higher than target setting

Post by gonze » Sun Oct 28, 2018 11:59 am

Strange ...
For ionmov=12, the algorithm has been corrected in the new v8.10, but no idea why ionmov=13 is not giving the proper temperature.
Is it dependent on the size of your system ?
Best,

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