Search found 2 matches
- Thu Oct 25, 2018 3:17 pm
- Forum: Python interfacing : Abipy ecosystem
- Topic: MD temperature higher than target setting
- Replies: 1
- Views: 7796
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...
- Wed Oct 24, 2018 2:50 pm
- Forum: Ground state
- Topic: monitor temperature during molecular dynamics
- Replies: 4
- Views: 4729
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
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