Diary - Log

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Updated time: 05/16 2024.

For storing, recording my voice

2024

April

• 2024.05.16

  The cubic heterostructure (123 atoms) has too more mismatch (>6%)

  And I select the non-cubic heterostructure (420 atoms) and lower mismatch (<5%)

  And then submit the job.

  Although it doesn’t convergent, more stable than cubic one.

• 2024.05.02

  find a cubic heterostructure not big mismatch and not large system.

  read the chapter 2 and 3 of DFT practical.

  reading the chapter 4.

• 2024.04.29

  MD of GSFE calculation

  introduce a mechanics parameters to evaluate the max stretch of thin film.

  storing the Endnote library

  install the VASP 6.3.2, LAMMPS 2023, VASPKIT, ATOMKIT on Debian 12.5.

  Deal with all WeiXin messages.

  Talk with ZhangTong (Tencent meeting)

• 2024.04.07
  Pyenv hetbuilder
  git, cmake, …

• 2024.04.08
  vs code
  ovito
  .bashrc file
  add git alias
  git PJ_advanced_reasearch

• 2024.04.09
  create a new env for mymetal contained myalloy, hetbuilder, py4vasp
  create a environment about requirement.txt

• 2024.04.10
  understand the workflow of hetbuilder
  add the find_hetero, construct_hetero
  test_weight for hetbuilder

• 2024.04.21

  have genegrated many hetero-structure

  update the baidu cloud, github

  construct the mymetal package (update calmismatch, add the rst file)

  back up my endnote library. (It’s important to back up files for researchers.)

• 2024.04.23

  create and check the function to calculate the strain matrix and filter the results. (Now, it’s only calculated the film strain, maybe next time, I’ll correct it.)

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