[Pw_forum] How to draw the wave function

[Gabriele Sclauzero]

Il giorno 18/ott/2010, alle ore 08.20, loc duong ding ha scritto:

> 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
> 
> 
> 
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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