[Wien] Help Wien2k

[Stefaan Cottenier]

You are probably using the structure editor of w2web, and did it 
analogously to the TiC example in the usersguide? Mind that while TiC 
has only one atom of each kind in the primitive cell, hcp-Cd has two of 
them. Both coordinates should be specified when you provide only the 
lattice type ('H').

Alternatively, you can select the space group in w2web (nr. 194). In 
that case, only one coordinate (per inequivalent atom) should be given.

Stefaan



> I was trying to reproduce the results of hcp Cd from DFT & Family Of
> LAPW methods: a step by step intoduction by S. Cottenier pg 36. The
> following struct.file is created by giving input: no. of inequivalent
> atoms = 1, latt. const.= 5.63, 5.63, 10.61(bohr), 90, 90 ,120 (deg).
> cad
> H   LATTICE,NONEQUIV.ATOMS:  1
> MODE OF CALC=RELA unit=bohr
>    5.630252  5.630252 10.617619 90.000000 90.000000120.000000
> ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.25000000
>            MULT= 1          ISPLIT= 8
> Cd         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 48.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>     0      NUMBER OF SYMMETRY OPERATIONS
>
> which is different from the struct.file given in the text. When
> initializing the following warning appears in view.outputsgroup