[CP2K-user] second generation CPMD thermodynamic integration don't converge very well

王锋 132916... at gmail.com
Thu Oct 25 13:58:52 CEST 2018



[image: Figure_1.png]

Dear All:

        This is the vertical energy gap of my calculation, and my input 
files are on the .zip file. as shown in the picture, the vertical energy 
gap don't converge even the simulation time is 15ps. Could some one give me 
some advise?
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