seminar:graphene
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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 15:38] – [計算の実行] kimi | seminar:graphene [2019/12/05 09:10] – [単位格子の設定] kimi | ||
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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 9: | 行 14: | ||
c2 = (-a0*sqrt(3.0)/ | c2 = (-a0*sqrt(3.0)/ | ||
c3 = (0.0, 0.0, a0*8.0) | c3 = (0.0, 0.0, a0*8.0) | ||
- | |||
- | unit_cell = [c1, c2, c3] # Unit cell | ||
from ase import Atom | from ase import Atom | ||
行 16: | 行 19: | ||
atom2 = Atom(' | atom2 = Atom(' | ||
- | list_of_atoms = [atom1, atom2] | ||
- | |||
- | # --------------------------- | ||
- | # Common part of calculations | ||
- | # --------------------------- | ||
from ase import Atoms | from ase import Atoms | ||
- | box1 = Atoms(list_of_atoms, pbc = True) | + | box1 = Atoms([atom1, atom2], pbc = True) |
- | box1.set_cell(unit_cell, scale_atoms = True) | + | box1.set_cell([c1, c2, c3], scale_atoms = True) |
from ase.calculators.jacapo import Jacapo | from ase.calculators.jacapo import Jacapo | ||
- | solver1 = Jacapo(**kwargs) | + | 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 32: | 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 | ||
+ | a0 = b0*sqrt(3.0) | ||
+ | ax = | ||
c1 = ( a0*sqrt(3.0)/ | c1 = ( a0*sqrt(3.0)/ | ||
c2 = (-a0*sqrt(3.0)/ | c2 = (-a0*sqrt(3.0)/ |
seminar/graphene.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1