[Pw_forum] Pw_forum Digest, Vol 40, Issue 29

[loc duong ding]

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