[Wien] I want to judge whether my calculation have ghost band or not.

[R.K.Thapa]

  Dear Prof. Peter,
I am slightly confused with your answer to Yasuharu_shiraishi 
...."remember this is a bloch-function, i.e. a complex object, which 
might not even have periodicity of the lattice..". How could a Bloch 
wavefunction DO NOT have periodicity of the lattice ? In that case, can 
it be applied to metallic systems or supercells where periodicity is 
pre-requisite conditions.
Thanks, with regards.
R.K.Thapa
Aizawl, India
====================
Peter Blaha wrote:

>>I want to judge whether my calculation have ghost band or not.
>>    
>>
>
>Check your case.scf file. If there are no "QTL-B" errors or warnings,
>you definitely have no ghost-bands.
>
>You can use the LAPW basisset and lapw7 for getting the wavefunction of
>individual states. However, remember this is a bloch-function, i.e. a 
>complex object, which might not even have periodicity of the lattice.
>
>I prefer to look at the charge density of individual states.
>
>  
>
>>So I want to know the wave function and energy differential coefficient of
>>the wave function at boundary of Muffine-tin Radius.
>>And I want to compare plus or minus sign of two values(wave function and
>>energy differential coefficient of the wave function) .
>>
>>
>>But I do not know where these values are written after calculation !
>>So please teach me the file name which these values are written  !
>>
>>
>>Best regards.
>>
>>
>>_______________________________________________
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac.at
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>    
>>
>
>
>                                      P.Blaha
>--------------------------------------------------------------------------
>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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