[Pw_forum] How to draw the wave function

[loc duong ding]

> DO NOT REPLY TO A DIGEST  MESSSAGE.
> stefano


> 
I am sorry for my stupid mistake. 

By the way, I hope to receive replies from all of you. I appreciate to all your 
help. 


Sincerely, 

> loc duong ding wrote:
> > Could you please  explain me a little more about that? Is it plot number 7 
>for 
>
> > the wave  function? What is the meaning of psi ? If I want to draw the wave 
> >  function of two state nearest Fermi level, how should I do? 
> >
> >
> > If possible, can you give me some hint to set up the  input file for that? 
> >
> > I hope to receive more help from you? 
> >
> >  
> >>> Dear  all,
> >>>
> >>> I want  to draw the wave function  shape ( some KS orbitals near the Fermi 

> >>>      
> >> level). 
> >>
> >>    
> >>> I  check the input of Post processing but there is no option to draw  wave 

> >>> function.  
> >>>      
> >> Have you read the documentation in  Doc/INPUT_PP.txt  ?
> >>
> >> ...
> >>
> >>      +--------------------------------------------------------------------
> >>      Variable:       plot_num
> >>  
> >>    Type:             INTEGER
> >>    Description:     selects what to save  in filplot:
> >>                     
> >>                         0  = charge
> >>                     
> >>                          1  = total potential V_bare + V_H  + V_xc
> >>                   
> >>                         2  =  local ionic potential V_bare
> >>                     
> >>                         3  = local density  of states at  e_fermi
> >>                   
> >>                         4  = local density of electronic  entropy
> >>                     
> >>                         5  = STM images
> >>                     
> >>                          6  = spin  polarization (rho(up)-rho(down))
> >>                     
> >>                          7  = contribution of a selected wavefunction to  
>the
> >>                               (pseudo-)charge density. Noncollinear case:
> >>                                contribution of the given state to the charge  
>or
> >>                              to the  magnetization along the  direction 
> >>    
> > indicated
> >  
> >>                              by  spin_component (0 = charge, 1 = x,  2 = y, 
>3 = z 
>
> >> )
> >>
> >>
> >>
> >>  GS
> >>
> >>    
> >>>
> >>> Can we  extract the shape of the wave function by  PWscf? If possible, 
>could 
>
> >>>      
> >> you 
> >>
> >>    
> >>> gives some instructions  how to do that? 
> >>>
> >>>
> >>> I appreciate  all your helps. 
> >>>
> >>>   Sincerely,
> >>>      
-----------------------------------------------
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu