Search found 2 matches

by Riping
Thu Oct 25, 2018 3:17 pm
Forum: Python interfacing : Abipy ecosystem
Topic: MD temperature higher than target setting
Replies: 1
Views: 1348

MD temperature higher than target setting

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...
by Riping
Wed Oct 24, 2018 2:50 pm
Forum: Ground state
Topic: monitor temperature during molecular dynamics
Replies: 4
Views: 3230

Re: monitor temperature during molecular dynamics

Dear All,

The temperature 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
2018.10.24