No subject

irreducible cells are sufficient. (With translational irreducible cell I
mean a unit cell which conforms to the intended surface but cannot
reduced to a smaller cell due to translation symmetry. )

Best regards

Marco Schowalter


zcl at physik.hu-berlin.de wrote:
>Dear all,
>I want to calculate the mean inner potential (MIP) of crystal, such as
>TiC. The MIP is defined as average Coulomb potential of the crytal while
>the zero point is selected in the vacuum at infinite distance from the
>crytal. I want to use  two diffrent methods, the first one is  I set up a
>supercell include several small unitcell and a vacuum layer at the top.
>Then run the cycles to get the electron density. After change in case.in0 
> NR2V to R2V and run lapw0 again. I will get the Coulomb potential in file
>case.vcoul.The potential in vacuum will be set up as zero point to
>caculate the mean inner potential of the crystal . However , this will
>cost a lot of time as we need to calculate the supercell for the whole
>cycles.
>I think another method is that only one unit cell will be set up and run
>the cycles to get the electron density of the unit cell. Then I want to
>use this electron density to set up a large supercell and add a vacuum
>layer at the top. Only one apw0 will run to output the Coulomb potential
>of this supercell, including the cyrstal and the vacuum. But I don't know
>how to use the electron density calculated from one unit cell to form a
>large supercell and calculate the potential by lapw0.
>Many thanks!
>
>-----------
>Changlin Zheng
>HU-Berlin, Germany
>
>
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  


-- 
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Dr. Marco Schowalter
Bureau M.4180
IFP - University Bremen
Otto-Hahn-Allee 1
28359 Bremen
GERMANY
Tel: ++49 (0)421 218 3566
Fax: ++49 (0)421 218 7381
Email: schowalter at ifp.uni-bremen.de

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