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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