barostat problem NPT

Yingchun Zhang zhangyin... at
Sun Jul 8 05:14:49 UTC 2018

Hi simin,

I usually don't run AIMD under NPT ensemble. But I remember another 
thermostat should be added into the barostat section. And I recommend use 
CELL_REF with slightly larger dimension, say 15 A for your case in a NPT 

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