seminar:jacapo_sample
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.
Contents
- 一酸化炭素分子 (original title: CO molecule)
- 一酸化炭素分子の緩和 (original title: Relaxing the CO molecule)
- アルミニウム結晶の状態方程式 (original title: Al Equation of State)
- コバルト(0001)表面の水素原子吸着 (original title: H/Co(1000))
- 制限付き構造緩和 (original title: Using filters and dynamics)
- 水分子の乖離(original title: h2o dissociation)
- VTK plotting
- Calculating a band diagram
- Nudged Elastic Band
- Vibrational Calculation
- Dipole correction and electrostatic potential
- Al(111)面のSTM像 (original title: STM images - Al(100))
- Localized Wannier orbitals
- Transport calculations
- Bayesian Error estimation in Density Functional Theory
seminar/jacapo_sample.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1