Interface for wannier90

[dibakariitm]

Hi,
I did a simulation for a silicon nanowire unit cell , to optimize the geometry and to get the Band structure  . The simulation converged and now I need to get the Maximally Localized Wannier Functions; for which I am trying to run Wannier90.

I am aware of the option to export the .nc files as input for PW in Quantum Espresso to which I can interface Wannier90 and extract MLWFs. But is there anyway I can generate the input file (seedname.win) for Wannier90 using the calculations already done in Quantumwise; without having to run the Self-consistent calculation all over again using Quantum Espresso as the SCF calculation is taking a lot of time.

Waiting to hear from you. Thanks

Dibakar

[Anders Blom]

We currently have no support for Wannier90. But it's not really necessary to convert LCAO to Wannier, since our orbitals are already localized. What are you trying to achieve in practice?

[dibakariitm]

Hi, Anders Thanks for the reply. 

I just wanted to know if we can find  the  co-ordinates and the distance between two LCAO function centers in quantamwise. I have used a DoubleZeta DoublePolarized basis set for ATK-DFT calculation.  Also is it possible to know the spread of these basis functions.

My final aim is to run a NEGF simulation using the tool NanoTcad vIDEs .

[Anders Blom]

The properties of the basis functions can be inspected directly in Python, by exporting the script with "Details" in the Script Generator or on the Basis set tab (you can plot the basis set as function of radius), but for that you don't need to run any calculation...

Why not run the NEGF in ATK?

[dibakariitm]

Thanks, Anders.  I am trying out NEGF in ATK as well. 

I was able to generate a plot for the basis functions using the basis set tab in script generator.  Can you kindly elaborate a little more on how to do it using a python script. Sorry, I am a still a novice in python (and ATK as well)

Thanks.

[Anders Blom]

GGABasis.Carbon_DoubleZetaPolarized
basis._nlplot(GGA.PBE._backEngine())

Or

print GGABasis.Carbon_DoubleZetaPolarized._serialize()

will give you the cut-off radii etc.