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

[Saeid Jalali]

A wavefunction with the form of Bloch's function (for one-electron systems) form a plane wave times a function with the periodicity of the Bravais lattice. This theorem does not require that the unphysical wave function (but  physical charge densities) also must have the periodicity of the lattice.
   
  Your,
  S. Jalali.

"R.K.Thapa" <rktt at sancharnet.in> wrote:
  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/  --------------------------------------------------------------------------  _______________________________________________  Wien mailing list  Wien at zeus.theochem.tuwien.ac.at  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien      

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



Sincerely yours,
S. Jalali.
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
www                :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
 __________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060614/88e75737/attachment.html