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 | 前のリビジョン最新のリビジョン両方とも次のリビジョン | ||
seminar:graphene [2019/12/05 09:05] – [計算の実行] kimi | seminar:graphene [2019/12/05 09:20] – [原子の位置と種類] kimi | ||
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===== 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.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1