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Small force, large pressure in DFT calculations

已有 2331 次阅读 2014-1-18 04:42 |个人分类:Detials|系统分类:科研笔记|关键词:学者| small, pressure, Large, force

In DFT simulations, 0.01 ev/Å on force is a very high convergence criterion. But if converge it to the pressure, you will find it still generate a super large residual pressure.

∵ 1N = 1J/m

∵ 1 eV=1.6*10-19 J
∴0.01 eV/Å =1.6*10-11N


Assume there is such a residual force on Pt111(1x1) (Pt lattice constant ~4 Å)

then it generate a pressure

0.01 eV/Å/(4√3Å2)

=1.6*10-11N/(4√3Å2)
=2.3*108 Pa

=2.3x103 Bar

=2.3 kBar

This is a few thousands atmospheric pressure



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