[Wien] Electrostatic potential

[Antoine Villesuzanne]

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
>>
>>
>> _______________________________________________
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>> Wien at zeus.theochem.tuwien.ac.at
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>>     
>
>   

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