QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: mbjavan on October 30, 2013, 14:08

Title: ATK Cube file doesn't work properly or is not standard!
Post by: mbjavan on October 30, 2013, 14:08

Dear ATK developer,
I have examine the recent ATK released version (13.8) for comparison with OpenMX code results.
As you know it is very important to estimate the distribution of the wave functions ( such as the HOMO or LUMO states) on the lattice structure or molecules.
it seems that the ATK exported eigenstates as an cube file is not standard (please open a ATK cube file with Gaussian view or VESTA). The ATK cube files can not show the atomic structures and wave function distribution simultaneously (such as Gaussian or OpenMx output cube files).

I think it is not too difficult adding new codes for showing atomic structure beside wave or density distribution on the structure simultaneously.
please see the below link:
(Gaussian Cube Files)
http://paulbourke.net/dataformats/cube/

Title: Re: ATK Cube file doesn't work properly or is not standard!
Post by: Anders Blom on October 30, 2013, 17:33

It is indeed possible to make a Cube file with the configuration (although not 100% always - it requires that the configuration is also present on the LabFloor).

About the wavefunctions, there is an additional complication since the Cube file format is for real data only, whereas the wavefunction is complex. So one needs to implement the possibility for the user to choose the real part, imaginary part, psi^2, or perhaps sqrt(psi^2).

I'll post an updated plugin here a bit later - I have a prototype already lying around but I need to update it a bit.