[CP2K-user] How to read the runing convergence and MD step data and use in the judgment statement to cntrol the calculation flow in CP2K input script
Zhiyin Gan
ganz... at gmail.com
Mon Dec 30 13:12:47 UTC 2019
Can anyone help me to read the running convergence an MD step data in CP2K
input ? I hope to add judgment statements to control the calculation
flow and make more complicated calculation.
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