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 | ||
| seminar:graphene [2019/12/03 15:12] – [計算の実行] kimi | seminar:graphene [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
|---|---|---|---|
| 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。 |
| - | ===== 単位格子の設定 | + | ===== 計算の前に |
| - | <code python> | + | |
| - | # ---------------------- | + | |
| - | # Constant parameters | + | |
| - | # ---------------------- | + | |
| + | |||
| + | {{ : | ||
| + | ===== プログラムの概要 ===== | ||
| + | <code python> | ||
| a0 = 2.461 # Lattice constant of Graphene | a0 = 2.461 # Lattice constant of Graphene | ||
| + | from math import sqrt | ||
| + | c1 = ( a0*sqrt(3.0)/ | ||
| + | c2 = (-a0*sqrt(3.0)/ | ||
| + | c3 = (0.0, 0.0, a0*8.0) | ||
| + | |||
| + | from ase import Atom | ||
| + | atom1 = Atom(' | ||
| + | atom2 = Atom(' | ||
| + | |||
| + | from ase import Atoms | ||
| + | box1 = Atoms([atom1, | ||
| + | box1.set_cell([c1, | ||
| + | |||
| + | from ase.calculators.jacapo import Jacapo | ||
| + | solver1 = Jacapo(nbands = 8, kpts = (2, 2, 1), pw = 150, dw = 150) | ||
| + | box1.set_calculator(solver1) | ||
| + | solver1.calculate() | ||
| + | </ | ||
| + | |||
| + | ===== 単位格子の設定 ===== | ||
| + | <code python> | ||
| + | b0 = 1.42 # C-C bond length | ||
| - | # ---------------------- | ||
| - | # Setting up unit cell | ||
| - | # ---------------------- | ||
| from math import sqrt | from math import sqrt | ||
| - | root3 = sqrt(3.0) | + | a0 = b0*sqrt(3.0) |
| - | ax = a0*sqrt(3.0)/ | + | ax = a0*sqrt(3.0)/2.0 # ax = b0*3.0/2.0 |
| ay = a0/2.0 | ay = a0/2.0 | ||
| - | az = a0*8.0 # Height of 3D unit cell | + | az = a0*8 # Height of 3D unit cell |
| c1 = ( ax, ay, 0.0) | c1 = ( ax, ay, 0.0) | ||
| c2 = (-ax, ay, 0.0) | c2 = (-ax, ay, 0.0) | ||
| 行 26: | 行 44: | ||
| unit_cell = [c1, c2, c3] # Unit cell | unit_cell = [c1, c2, c3] # Unit cell | ||
| </ | </ | ||
| - | ===== 原子の情報の設定 | + | ===== 原子の位置と種類 |
| <code python> | <code python> | ||
| - | # ------------------------- | + | v1 = (1.0/3.0, 2.0/3.0, 0.5) |
| - | # Elements and positions of | + | v2 = (2.0/3.0, 1.0/3.0, 0.5) |
| - | # atoms in the unit cell | + | 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] | ||
| </ | </ | ||
| 行 72: | 行 94: | ||
| # ------------------ | # ------------------ | ||
| print box1.get_total_energy() | print box1.get_total_energy() | ||
| - | </python> | + | </code> |
seminar/graphene.1575353552.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)