[Pw_forum] Pw_forum Digest, Vol 40, Issue 29

[Stefano de Gironcoli]

DO NOT REPLY TO A DIGEST MESSSAGE.
stefano

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
>
>
>
>       
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