[DFTB-Plus-User] iterated process of MD jobs
yijhon at uos.ac.kr
Wed Nov 13 14:32:08 CET 2019
I'd like to perform tesile simulation using DFTB+.
1. optimization with cell variation
-> 2. NVT MD simulation (1000 steps)
-> 3. iteration of NVT MD simulation (1000 steps) with increasing the y-dimesion by 0.001*Ly0 at every 1000 steps in which yy stress tensor is calculated and printed every 1000steps
My questions are as follows.
I. I am familar with DFT calculation but not yet to many tasks of DFTB program (DFTB+) (although I am familar with single point calculation of DFTB+).
Would you briefly indicate what keywords I should use for "optimization" and "MD" works respectively?
Where can I have detailed input examples of "optimization" and "MD" works for DFTB+?
2. To perform repeated DFTB+ jobs (with small increase of Ly at every job) using one input script, what commands (like "for" in C language) should I use in the DFTB+ script?
Would you let me know specifically how commands should be configurated so as to meet the process flow of my tensile simulation?
Thank you for your answers in advance.
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