[CPMD-list] About thermostat

[Yi Gao]

Dear Sir,

I'm now doing NVT and find that the temperature varies
from 150K to 450K when the thermostat is 300K. I don't
know how to decrease the variation around 300K. Please
help me. Below is my input:

&CPMD
RESTART ALL LATEST
MOLECULAR DYNAMICS
QUENCH ELECTRONS BO
TRAJECTORY SAMPLE
10
NOSE IONS
300 2000
NOSE ELECTRONS
0.0001 6000
NOSE PARAMETERS
8 8 4 40 125 1
EMASS
800
&END

Yi Gao

Institute of Theoretical and Computational Chemistry,
Nanjing Univ. P.R.China
http://itcc.nju.edu.cn

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