[Wien] How to calculate work function

[Gavin Abo]

If it helps, there are the following related posts:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06138.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03184.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01143.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012327.html

Regarding the super.in0 error, if you have a folder X, usually you have 
X.struct in the folder that you use to create X_super.struct (generated 
by "x supercell").  Did you use the same directory for your supercell 
after that:

save_lapw -d X_unitcell
cp X_super.struct X.struct
init_lapw <- Used to create X.in0

or did you create a new Y folder (called super) for the supercell 
calculation; for example, using something like:

mkdir super
cp super.struct ./super/super.struct
cd super
init_lapw <- Used to create super.in0

However, I cannot be of much help beyond that.

On 6/26/2018 4:42 PM, prasad jayasena wrote:
> Dear developers and users
>
> I need to calculate work function of a semiconductor. I have not done 
> this calculation before.
>
> I tried to complete the MgO example in the web (2016-work shop by 
> prof. Blaha) and watched the video too. It explains the way for 
> creating supercell nicely and I could generate the seven layer 
> supercell with a gap. But after that I am lost.
>
> Can anyone tell me what I have to do next please? I tried running scf, 
> but it crashed with the error "stop error: the required input file 
> super.in0 for the next step could not be found"
>
> Can I do this for systems with hubbard U and Spin Orbital coupling, If 
> possible how I should add them?
> Thank you in advance.
>
> Prasad

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