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Jacapo Example

These documents are parts of dacapo/Examples originally created by prof. O. H. Nielsen. They are translated into Japanese, transfered with ase3/jacapo, and modified for students belong to this laboratory, by K. Kakitani.


  1. 一酸化炭素分子 (original title: CO molecule)
  2. 一酸化炭素分子の緩和 (original title: Relaxing the CO molecule)
  3. アルミニウム結晶の状態方程式 (original title: Al Equation of State)
  4. コバルト(0001)表面の水素原子吸着 (original title: H/Co(1000))
  5. 制限付き構造緩和 (original title: Using filters and dynamics)
  6. 水分子の乖離(original title: h2o dissociation)
  7. VTK plotting
  8. Calculating a band diagram
  9. Nudged Elastic Band
  10. Vibrational Calculation
  11. Dipole correction and electrostatic potential
  12. Al(111)面のSTM像 (original title: STM images - Al(100))
  13. Localized Wannier orbitals
  14. Transport calculations
  15. Bayesian Error estimation in Density Functional Theory


seminar/jacapo_sample.txt · 最終更新: 2022/08/23 13:34 by

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