seminar:graphene
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seminar:graphene [2019/12/03 15:10] – [単位格子の設定] kimi | seminar:graphene [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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====== 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] | ||
- | </python> | + | </code> |
===== 計算パラメーターの設定 ===== | ===== 計算パラメーターの設定 ===== | ||
行 50: | 行 72: | ||
kwargs[' | kwargs[' | ||
kwargs[' | kwargs[' | ||
- | </python> | + | </code> |
===== 計算の実行 ===== | ===== 計算の実行 ===== | ||
行 64: | 行 86: | ||
box1.set_calculator(solver1) | box1.set_calculator(solver1) | ||
solver1.calculate() | solver1.calculate() | ||
- | </python> | + | </code> |
===== 結果の出力 ===== | ===== 結果の出力 ===== | ||
行 72: | 行 94: | ||
# ------------------ | # ------------------ | ||
print box1.get_total_energy() | print box1.get_total_energy() | ||
- | </python> | + | </code> |
seminar/graphene.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1