ts... at vt.edu
Wed Aug 3 22:23:28 CEST 2011
I'm a new CP2K user getting started. During a run (described below) I notice
that the instantenous pressure and Tr(stress)/3 aren't the same. Is there a
reason these should be different, if both are computed on the timestep?
At 2000 step
TEMPERATURE[K] = 1239.390
PRESSURE[bar] = 0.134371272773E+06
1/3 Trace(stress tensor): 1.08660849E+01 GPa
Polymer melt in a cubic unit cell using BLYP/DCACP, NVT at high temperature
T=1200, 500 atoms
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