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
MD temperature higher than target setting
Moderators: gmatteo, jbouquiaux
Re: MD temperature higher than target setting
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,
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,