[Wien] Help Wien2k

[saurabh samant]

Thank you sir, I got the desired result.

On 4/16/13, Stefaan Cottenier <Stefaan.Cottenier at ugent.be> wrote:
>
> 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
>
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