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guolianshun

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[交流] 【求助】下面au是什么意思啊已有3人参与

We considered a nearly cubic 22 × 22 × 1 supercell
(96 atoms) to model B-doped bulk anatase. The optimized bulk
lattice parameters were taken from previous PBE (a ) 3.786 Å
and c ) 9.737 Å

44 and B3LYP (a ) 3.776 Å and c ) 9.866
Å

calculations.45 Full-geometry optimization was performed
until the largest component of the ionic forces was less than 1
× 10-4 au (PBE) or 5 × 10-4 au (hybrid functionals). In order
to identify the presence of both global and local minima, we
have considered various starting points for the optimization by
manually distorting the structure and then letting the system
completely relax. The k-space sampling was restricted to the
Γ-point. The CRYSTAL densities of states (DOS) have been
obtained with a 36 k-points mesh.
For the paramagnetic defects, the hyperfine interactions of
请大家看看下划线上面谈到的这句话是讲的什么参数设置啊

[ Last edited by guolianshun on 2010-10-8 at 11:14 ]

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1楼 2010-10-08 11:12:18

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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小木虫(金币+0.5):给个红包，谢谢回帖交流
cenwanglai(金币+1):谢谢回复！ 2010-10-08 12:25:06

引用回帖:

Originally posted by guolianshun at 2010-10-08 11:12:18:
We considered a nearly cubic 22 × 22 × 1 supercell
(96 atoms) to model B-doped bulk anatase. The optimized bulk
lattice parameters were taken from previous PBE (a ) 3.786 Å
and c ) ...

au也是的一个单位。是一个原子单位。
1au=1 a.u.（能量）= 1 Hartree = mee4/((4πε0)2ħ2) = 27.2114 eV