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abinitio:ase_atoms_man

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abinitio:ase_atoms_man [2022/08/24 11:40] – [Data] kimiabinitio:ase_atoms_man [2022/08/24 11:43] (現在) – [Examples] kimi
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 ===== Examples ===== ===== Examples =====
-<html> +  * These three are equivalent:<code python> 
-:<br> +>>> d = 1.104  # N2 bondlength 
-&nbsp;<br> +>>> a = Atoms('N2', [(0, 0, 0), (0, 0, d)]) 
-These&nbsp;three&nbsp;are&nbsp;equivalent:<br> +>>> a = Atoms(numbers=[7, 7], positions=[(0, 0, 0), (0, 0, d)]) 
-&nbsp;<br> +>>> a = Atoms([Atom('N', (0, 0, 0)), Atom('N', (0, 0, d)])</code> 
-&gt;&gt;&gt;&nbsp;d&nbsp;=&nbsp;1.104&nbsp;&nbsp;#&nbsp;N2&nbsp;bondlength<br> +  
-&gt;&gt;&gt;&nbsp;a&nbsp;=&nbsp;<a href="#Atoms">Atoms</a>('N2',&nbsp;[(0,&nbsp;0,&nbsp;0),&nbsp;(0,&nbsp;0,&nbsp;d)])<br> +  * FCC gold:<code python> 
-&gt;&gt;&gt;&nbsp;a&nbsp;=&nbsp;<a href="#Atoms">Atoms</a>(numbers=[7,&nbsp;7],&nbsp;positions=[(0,&nbsp;0,&nbsp;0),&nbsp;(0,&nbsp;0,&nbsp;d)])<br> +>>> a = 4.05  # Gold lattice constant 
-&gt;&gt;&gt;&nbsp;a&nbsp;=&nbsp;<a href="#Atoms">Atoms</a>([Atom('N',&nbsp;(0,&nbsp;0,&nbsp;0)),&nbsp;Atom('N',&nbsp;(0,&nbsp;0,&nbsp;d)])<br> +>>> b = a / 2 
-&nbsp;<br> +>>> fcc = Atoms('Au', 
-FCC&nbsp;gold:<br> +...             cell=[(0, b, b), (b, 0, b), (b, b, 0)], 
-&nbsp;<br> +...             pbc=True)</code> 
-&gt;&gt;&gt;&nbsp;a&nbsp;=&nbsp;4.05&nbsp;&nbsp;#&nbsp;Gold&nbsp;lattice&nbsp;constant<br> +  
-&gt;&gt;&gt;&nbsp;b&nbsp;=&nbsp;a&nbsp;/&nbsp;2<br> +  * Hydrogen wire:<code python> 
-&gt;&gt;&gt;&nbsp;fcc&nbsp;=&nbsp;<a href="#Atoms">Atoms</a>('Au',<br> +>>> d = 0.9  # H-H distance 
-...&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;cell=[(0,&nbsp;b,&nbsp;b),&nbsp;(b,&nbsp;0,&nbsp;b),&nbsp;(b,&nbsp;b,&nbsp;0)],<br> +>>> L = 7.0 
-...&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;pbc=True)<br> +>>> h = Atoms('H', positions=[(0, L / 2, L / 2)], 
-&nbsp;<br> +...           cell=(d, L, L), 
-Hydrogen&nbsp;wire:<br> +...           pbc=(1, 0, 0))</code>
-&nbsp;<br> +
-&gt;&gt;&gt;&nbsp;d&nbsp;=&nbsp;0.9&nbsp;&nbsp;#&nbsp;H-H&nbsp;distance<br> +
-&gt;&gt;&gt;&nbsp;L&nbsp;=&nbsp;7.0<br> +
-&gt;&gt;&gt;&nbsp;h&nbsp;=&nbsp;<a href="#Atoms">Atoms</a>('H',&nbsp;positions=[(0,&nbsp;L&nbsp;/&nbsp;2,&nbsp;L&nbsp;/&nbsp;2)],<br> +
-...&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;cell=(d,&nbsp;L,&nbsp;L),<br> +
-...&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;pbc=(1,&nbsp;0,&nbsp;0))<br>&nbsp;</tt></td></tr> +
-<tr><td>&nbsp;</td> +
-</html>+
 ===== Method ===== ===== Method =====
  
abinitio/ase_atoms_man.1661308823.txt.gz · 最終更新: by kimi
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