# @surface

### サイト用ツール

playground:playground

# PlayGround

<jmol al-al110.pdb.gz 512 256></jmol>

apple apricot avocado banana blackberry blueberry breadfruit cherry citron cranberry dragonfruit durian grape grapefruit guava huckleberry kiwifruit lemon lime lychee mango mangosteen melon mulberry orange papaya peach pear persimmon pineapple plum raspberry strawberry tangerine

<html>

<p lang=“ja” dir=“ltr”>会議終われ！</p>&mdash; 垣谷 公徳 (@surface_theory) <a href=“https://twitter.com/surface_theory/status/887938423113138176?ref_src=twsrc%5Etfw”>July 20, 2017</a>

# 第一見出し

## 第二見出し

### 第三見出し

#### 第四見出し

##### 第五見出し

$${\cal H}=\displaystyle\frac{p^2}{2m}+\frac{1}{2}m\omega^2x^2$$

$$-\displaystyle\frac{\hbar}{i}\frac{\partial}{\partial t}\psi={\cal H}\psi$$

 a b c c c c d f
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$x^2+y^2$

$$\frac{d}{dx}\left( \int_{0}^{x} f(u)\,du\right)=f(x)$$

\begin{align*} e^x & = 1 + x + \frac{x^2}{2} + \frac{x^3}{6} + \cdots \\ & = \sum_{n\geq 0} \frac{x^n}{n!} \end{align*}

$$f(x)=\int_{-\infty}^xe^{-t^2}dt$$

      \definecolor{blueblack}{RGB}{0,0,135}
\color{blueblack}
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\thicklines
\put(2,0.01){\arc{3}{3.53588}{5.8888}}
\put(.375,.575){\line(1,0){3.25}}
\put(1.22,1.375){\makebox(0,0){\footnotesize$ds$}}
\put(.6,.5){\makebox(0,0){\footnotesize$x=0$}}
\put(3.36,.5){\makebox(0,0){\footnotesize$x=\ell$}}
\dottedline{.05}(1.0,.575)(1.0,1.10)
\put(1.0,.5){\makebox(0,0){\footnotesize$x$}}
\dottedline{.05}(1.5,.575)(1.5,1.40)
\put(1.5,.5){\makebox(0,0){\footnotesize$x+dx$}}
\put(1.22,.65){\makebox(0,0){\footnotesize$dx$}}
\dottedline{.04}(0.6,1.12)(1.25,1.12)
\put(1.0,1.14){\vector(-1,-1){.45}}
\put(.58,0.83){\makebox(0,0){\footnotesize$T$}}
\put(.77,1.05){\makebox(0,0){\scriptsize$\theta(x)$}}
\put(1.18,1.16){\makebox(0,0){\scriptsize$\theta(x)$}}
\dottedline{.04}(1.5,1.41)(2.1,1.41)
\put(1.5,1.44){\vector(4,1){.67}}
\put(2.22,1.59){\makebox(0,0){\footnotesize$T$}}
\put(1.95,1.45){\makebox(0,0){\scriptsize$\theta(x+dx)$}}
\end{picture}
a0 = 文献の値
# 以下の???をa0の式で書く
# ?????の部分も適当な変数に代入
c1 = (???,  ???, 0)
c2 = (???,  ???, 0)
c3 = (0, 0, ?????)

from ase import Atom
atom1 = Atom('C', (1.0/3.0, 1.0/3.0, 0.0))
atom2 = Atom('C', (2.0/3.0, 2.0/3.0, 0.0))

p = []
p.append(atom1)
p.append(atom2)

from ase import Atoms
box1 = Atoms(p)
box1.set_cell(([c1, c2, c3]),  scale_atoms = True)
box1.set_pbc(True)

from ase.calculators.jacapo import Jacapo
# 全体（炭素２個分）の価電子
solver1 = Jacapo(nbands = ????, kpts = (2, 2, 2), pw = 150, dw = 150)

box1.set_calculator(solver1)
solver1.calculate()

print box1.get_total_energy()

playground/playground.txt · 最終更新: 2023/10/12 09:43 by kimi