ABINIT Discussion Forums

Posted: **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

Posted: **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,

ABINIT Discussion Forums

MD temperature higher than target setting

MD temperature higher than target setting

Re: MD temperature higher than target setting