[DFTB-Plus-User] iterated process of MD jobs

전영인 yijhon at uos.ac.kr
Wed Nov 13 14:32:08 CET 2019


I'd like to perform tesile simulation using DFTB+.
For instance, 

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.

Best regards,

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