seminar:graphene
差分
このページの2つのバージョン間の差分を表示します。
| 両方とも前のリビジョン前のリビジョン次のリビジョン | 前のリビジョン次のリビジョン両方とも次のリビジョン | ||
| seminar:graphene [2019/12/03 15:40] – [計算の実行] kimi | seminar:graphene [2019/12/05 09:15] – [単位格子の設定] kimi | ||
|---|---|---|---|
| 行 1: | 行 1: | ||
| ====== 総合演習 ====== | ====== 総合演習 ====== | ||
| - | グラフェンを例に、より詳しい計算の演習を行おう。 | + | グラフェンを例に、より詳しい計算の演習を行う。 |
| - | ===== 計算の実行 | + | |
| + | ===== 計算の前に ===== | ||
| + | |||
| + | |||
| + | {{ : | ||
| + | ===== プログラムの概要 | ||
| <code python> | <code python> | ||
| a0 = 2.461 # Lattice constant of Graphene | a0 = 2.461 # Lattice constant of Graphene | ||
| 行 19: | 行 24: | ||
| from ase.calculators.jacapo import Jacapo | from ase.calculators.jacapo import Jacapo | ||
| - | solver1 = Jacapo(nbands=8, | + | solver1 = Jacapo(nbands = 8, kpts = (2, 2, 1), pw = 150, dw = 150) |
| box1.set_calculator(solver1) | box1.set_calculator(solver1) | ||
| solver1.calculate() | solver1.calculate() | ||
| 行 26: | 行 31: | ||
| ===== 単位格子の設定 ===== | ===== 単位格子の設定 ===== | ||
| <code python> | <code python> | ||
| - | a0 = 2.461 # Lattice constant of Graphene | + | b0 = 1.42 # C-C bond length |
| from math import sqrt | from math import sqrt | ||
| - | c1 = ( a0*sqrt(3.0)/ | + | a0 = b0*sqrt(3.0) |
| - | c2 = (-a0*sqrt(3.0)/ | + | ax = a0*sqrt(3.0)/ |
| - | c3 = (0.0, 0.0, a0*8.0) # Height of 3D unit cell | + | ay = a0/2.0 |
| + | az = a0*8 # Height of 3D unit cell | ||
| + | c1 = ( ax, ay, 0.0) | ||
| + | c2 = (-ax, ay, 0.0) | ||
| + | c3 = (0.0, 0.0, az) | ||
| unit_cell = [c1, c2, c3] # Unit cell | unit_cell = [c1, c2, c3] # Unit cell | ||
seminar/graphene.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1