Messages

1

General Questions and Answers / No mpiexec.hydra file in .../QuantumATK-U-2022.12/libexec

« on: March 27, 2023, 10:38 »

There is no mpiexec.hydra file in .../QuantumATK-U-2022.12/libexec. This folder only contains the following files:
h5repack  lmstat  lmutil  obabel  packmol  plumed  vampire

What might be wrong? should I reinstall QuantumATK on linux server?

2

General Questions and Answers / Re: How to extract and feed the real space TB Hamiltonian in ATK-SE calculation

« on: May 22, 2019, 10:06 »

Can anybody help?

3

General Questions and Answers / How to extract and feed the real space TB Hamiltonian in ATK-SE calculation

« on: May 17, 2019, 08:06 »

Dear  Quantumwise experts:

I want to extract the real space Hamiltonian and Overlap matrices when performing ATK-SE calculation.

I tried to use the build-in fuction named calculateHamiltonianAndOverlap() but could only get the fourier transformed Hamiltonian,i.e,H(k) at a certain k point. What I want are the H(R) matrices , where R is relative to the central cell.

As I konw, the real space Hamiltonian matrices are parametrized by selecting the built-in parameter sets in GUI. But I want to konw the concrete values in these matrices so I can be aware of the on-site energy and off-site hopping between the orbits of the system being computed.

Also, I want to konw if I can feed the real space Tight-Binding Hamiltonian constructed by myself to ATK and use them for the following calculation. Any documentations or scripts?

Best wishes