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【求助】关于计算参数设置
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1.用2008.02算Local density of states Analysis里面有个Energy和Quantum Number(kA,KB)这个怎么设置， 2.还有算Transmission eigenvalues的时候 Analysis里面有个 Quantum Numbers k-point(A) K-point(B) 1 0 0 2 0.5 0.5 这个参数怎么设置啊？？ vnl说明书上没有，ATK说明书上也没细说 注：我电极是111面 3×3的Au电极 中间散射区38原子的链状分子 谢谢各位大侠！！ |
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wzslg
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fegg7502(金币+2,VIP+0):thanks
yuan888(金币+2,VIP+0):好的 谢谢了我再看看
fegg7502(金币+2,VIP+0):thanks
yuan888(金币+2,VIP+0):好的 谢谢了我再看看
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Energies This input specifies a list of energies for which the density of states should be calculated. The list is generated from the number of energy points, the starting value, and the end value. For instance, the values 11, 0, and 1 creates the list [0, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1.0]. Local Density of States中的Quantum Numbers The transverse k-point, in scaled coordinates, for which the local density of states is to be calculated. In the case of polarized computations, you also need to specify the spin. Transmission Eigenvalues中的Quantum Numbers Sequence of quantum numbers (k-points for A and B) and the spin at which the transmission eigenvalues should be calculated. 在Eigenstates（atk说明书）中Quantum numbers An integer n for an unpolarized molecule, an integer pair (n,s) for polarized molecules, an integer pair (n,k) for unpolarized bulk systems, or an integer triplet (n,k,s) for polarized bulk systems. Here n is the energy level quantum number (non-negative integer), s is the spin state, and k is the fractional k-point (a sequence of 3 numbers). 所以能要看你的体系属于哪个类型,至于 k-point(A) K-point(B) 1 0 0 2 0.5 0.5 在atk中就是k1=(0.0,0.0),k2=(0.5,0.5),详细见atk的calculateTransmissionEigenvalues [ Last edited by wzslg on 2008-12-7 at 17:20 ] |
2楼2008-12-07 17:12:02
3楼2008-12-08 09:14:38
