seminar:graphene
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| 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 | ||
| seminar:graphene [2019/12/04 12:25] – [総合演習] kimi | seminar:graphene [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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| 行 6: | 行 6: | ||
| {{ : | {{ : | ||
| - | ===== 計算の実行 | + | ===== 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 31: | 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 | ||
| 行 43: | 行 47: | ||
| <code python> | <code python> | ||
| + | v1 = (1.0/3.0, 2.0/3.0, 0.5) | ||
| + | v2 = (2.0/3.0, 1.0/3.0, 0.5) | ||
| + | positions = [v1, v2] | ||
| from ase import Atom | from ase import Atom | ||
| - | atom1 = Atom(' | ||
| - | atom2 = Atom(' | ||
| - | list_of_atoms = [atom1, atom2] | + | list_of_atoms = [] |
| + | for pos in positions: | ||
| + | atm = Atom(' | ||
| + | list_of_atoms.append(atm) | ||
| + | |||
| + | # # list_of_atoms is a list of [atom1, atom2] | ||
| </ | </ | ||
seminar/graphene.1575429916.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)