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As shown by Madsen et al. (2001) this new scheme converges practically to identical results as the LAPW method, but allows to reduce ``RKmax'' by about one, leading to significantly smaller basis sets (up to 50 %) and thus the corresponding the computational time is drastically reduced (up to an order of magnitude). Within one calculation a mixed ``LAPW and APW+lo'' basis can be used for different atoms and even different l-values for the same atom (Madsen et al. 2001). In general one describes by APW+lo those orbitals which converge most slowly with the number of PWs (such as TM 3d states) or the atoms with a small sphere size, but the rest with ordinary LAPWs. One can also add a second ``lo'' at a different energy so that both, semicore and valence states, can be described simultaneously.
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One can also consider interactions with an external magnetic (see Novak 2001) or electric field (via a supercell approach, see Stahn et al. 2000).
PROPERTIES:
The density of states (DOS) can be calculated using the modified tetrahedron method of Blöchl et al. 94.
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计算参数
能力带和态密度
电子密度和自旋密度、x射线结构因子
Baders的分子中的原子概念
总能量、力、平衡几何构型、结构优化、分子动力学
K.Parlinski's PHONON的接口Phonons
电场梯度、同质异能位移、**精细场
自旋较化(铁磁或反铁磁结构),自旋轨道耦合
x射线发射和吸收光谱,电子能谱
光学性质
费米表面
LDA, GGA, meta-GGA, LDA+U,轨道较化
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WIEN2k consists of many independent Fortran90 programs, which are linked together via C- scripts. You can run WIEN2k using any -browser and the w2web interface, but of course more experienced users can run WIEN2k also from the command line.
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