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Table 2 Theoretical and experimental EFGs (in 10 21 V m )2 ) and...

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WebAug 15, 2014 · Unit cell Assuming an ideal infinite crystal we define a unit cell by c Unit cell:a volume in space that fills space entirely when translated by all lattice vectors. The obvious choice: a parallelepiped defined by a, b, c, three basis vectors with the best a, b, care as orthogonal as possible the cell is as symmetric as possible (14 types) a b ... WebIt is implemented in the WIEN2k code [4]. PBE-GGA [5] and LDA [6] was ... where R MT is the smallest atomic radius in the unit cell and K max gives the magnitude of the largest k vector in the plane wave expansion. The maximum value for partial waves inside the atomic sphere is l max = 10 while the charge density is Fourier expanded up to G max ... WebAs it is well known, simply taking the new densities leads to instabilities in the iterative SCF process. Therefore it is necessary to stabilize the SCF cycle. In WIEN2k this is done by … knotts special foods berry festival