[Wien] Electrostatic potential

[Lukasz Plucinski]

Hello Antoine,

lapw5c lapw5.def works, thank you !!

Do you (or anyone) know a way to automatically integrate potential (or 
charge) over 2 dimensions, to have an integrated density along the slab 
(i.e. each x-y plane integrated into one number, and then plotted 
against z) ? or do I need to make many "cuts" for different x-y (or for 
different z, whichever is more efficient), and then integrate all together ?

Regards,

Lukasz



Antoine Villesuzanne wrote:
> Dear Lukasz
>
> The appropriate command line is
> lapw5 lapw5.def
>
> (i.e. without x).
>
> The -c option is mandatory in case of complex calculation (no inversion
> center); then it has to be used for lapw5 as well as lapw1, lapw2...
>
> In this particular case, I can tell that running lapw5 without the -c option
> gives an erroneous density, even though no error message is supplied.
>
> Regards, Antoine
>
> -----Message d'origine-----
> De : wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] De la part de Lukasz
> Plucinski
> Envoyé : mercredi 10 juin 2009 11:58
> À : A Mailing list for WIEN2k users
> Objet : Re: [Wien] Electrostatic potential
>
> Hello Prof. Blaha,
>
> Thank you for the advise ! I start to understand what to do :)
>
> Now I have my slab, with the SCF cycle successfully finished. I can 
> easily calculate/plot charge densities along the slab using w2web.
>
> I edited lapw5.def, and I put "case.vcoul" in unit 9. Then I tried to 
> run from the command line:
>
> x lapw5 lapw5.def
>
> but this does not work (command does not exist). Also -c option does not 
> help. So I tried:
>
> x lapw5 -c
>
> which works, however, it automatically changes the lapw5.def unit 9 back 
> to "case.clmval" which is not what I need...
>
> Regards,
> Lukasz
>
>
> Peter Blaha wrote:
>   
>> You can plot the partial DOS of the different atoms. You should see that
>> on one side this DOS goes all the way to the calculated "EF", but the DOS
>> of an atom at the other side should end below "EF".
>>
>> You can plot the coulomb potential using switches in lapw0 and with lapw5.
>> Just check the UG how to do it, it is described there.
>>
>> Lukasz Plucinski schrieb:
>>   
>>     
>>> Hello,
>>>
>>> Some crystals are "polar" along certain crystallographic directions, and 
>>> there suppose to exist an electrostatic charge transfer across the film 
>>> along these directions, if the material is semiconducting.
>>>
>>> Let's assume I have a slab of the semiconducting material, for example 
>>> 15 atomic layers. and on both sides of the slab I have a different polar 
>>> surfaces.
>>>
>>> What should happen is that the position of the Fermi edge with respect 
>>> to the valence band maximum (VBM) on one side of the slab should be 
>>> different than in the other side of the slab. Also the electrostatic 
>>> potential across the slab, (which is of course wiggling with the atomic 
>>> layers) should have a related long-distance slope.
>>>
>>> Can I see these effects from WIEN2k slab calculations ? If yes in which 
>>> files I could find the values of values of electrostatic potential and 
>>> local position of VBM ?
>>>
>>> I would appeciate any answer which would put me on the "right track" here
>>>       
> :)
>   
>>> Regards,
>>>
>>> Lukasz
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>     
>>>       
>>   
>>     
>
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