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baoer3808银虫 (小有名气)
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[交流]
【求助】abinit关于自旋
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| 用abinit优化气体原子时，电子有60个，如果加自旋，自旋的occ和spinat应怎么设定呢？请大家指点一下哈，谢谢了 |
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tjyl
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aylayl08(金币+2,VIP+0):谢谢解答 10-18 21:58
aylayl08(金币+2,VIP+0):谢谢解答 10-18 21:58
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nsppol 2 spinat ： spinat Mnemonics: SPIN for AToms Characteristic: Variable type: real array spinat(3,natom) or spinat(3,natrd) if the symmetriser is used Default is 0.0d0. Gives the initial electronic spin-magnetisation for each atom, in unit of h-bar/2. Note that if nspden=2, the z-component must be given for each atom, in triplets (0 0 z-component). For example, the electron of an hydrogen atom can be spin up (0 0 1.0) or spin down (0 0 -1.0). This value is only used to create the first exchange and correlation potential, and is not used anymore afterwards. It is not checked against the initial occupation numbers occ for each spin channel. It is meant to give an easy way to break the spin symmetry, and to allow to find stable local spin fluctuations, for example : antiferromagnetism, or the spontaneous spatial spin separation of elongated H2 molecule. # If the geometry builder is used, spinat will be related to the preprocessed set of atoms, generated by the geometry builder. The user must thus foresee the effect of this geometry builder (see objarf). # If the geometry builder is not used, and the symmetries are not specified by the user (nsym=0), spinat will be used, if present, to determine the anti-ferromagnetic characteristics of the symmetry operations, see symafm. In case of collinear antiferromagnetism (nsppol=1, nspinor=1, nspden=2), these symmetries are used to symmetrize the density. In case of non-collinear magnetism (nsppol=1, nspinor=1, nspden=4), they are also used to symmetrize the density. In the latter case, this strongly constrains the magnetization (imposing its direction). If the user want to let all degrees of freedom of the magnetization evolve, it is then recommended to put nsym=1. # If the symmetries are specified, and the irreducible set of atoms is specified, the anti-ferromagnetic characteristics of the symmetry operations symafm will be used to generate spinat for all the non-irreducible atoms. # In the case of PAW+U calculations using the dmatpawu initial occupation matrix, and if nspden=4, spinat is also used to determine the direction of the integrated magnetization matrix. |
4楼2009-09-21 12:32:12
baoer3808
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2楼2009-09-21 08:23:56
zk2004707
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3楼2009-09-21 10:57:43
tjyl
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5楼2009-09-21 12:35:25
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