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Help with Hamiltonian and Overlap matrices outputs Date: 2023/09/09 22:11 Name: Alexandre Cavalheiro   <alexandre.dias@unb.br> Dear OpenMX developers, I'm Alexandre C. Dias, main developer of WanTiBEXOS code (https://doi.org/10.1016/j.cpc.2022.108636), our published version works with wannier90 Hamiltonians, however for larger systems, the wannierization procedure are problematic, in order to solve this, we are building a new version of our code that would works directly with DFT localized basis set packages Hamiltonians, we are trying to build an interface with Siesta, FHI-AIMS and OpenMX, that are codes that externally write their DFT Hamiltonians and Overlap matrices. Our problem with OpenMX is that the format that you output these Hamiltonian and Overlap matrices are very difficult to understand and rewrite in a format readable for WanTiBEXOS package, so I'd like to ask for a help from the developers to rewrite this output Hamiltonian and Overlap matrices in a format similar to Wannier90 with with an extra collumn that contains the overlap elements, bellow I show an example of a Siesta Hamiltonian and Overlap, readable by WanTiBEXOS: SOC 0.000000 !scissors operator -5.380821 ! Fermi level 3.165546  0.000000  0.000000 !lattice vectors -1.582773  2.741443  0.000000 0.000000  0.000000  16.000000 82 81 #rcell x  rcell y  rcell z  i  j  ReH  ImH  S 0.000000  0.0  0.000000  1  1  -10.055253  0.000000  0.999995 0.000000  0.0  0.000000  1  2  -9.545580  0.000000  0.977032 0.000000  0.0  0.000000  1  3  -0.000016  0.000000  0.000000 0.000000  0.0  0.000000  1  4  0.000000  0.000000  0.000000 0.000000  0.0  0.000000  1  5  -0.166753  0.000000  -0.000000 0.000000  0.0  0.000000  1  6  -0.000000  0.000000  0.000000 0.000000  0.0  0.000000  1  7  -0.000106  0.000000  0.000000 0.000000  0.0  0.000000  1  8  -0.000010  0.000000  0.000000 0.000000  0.0  0.000000  1  9  0.000000  0.000000  0.000000 If you could do it, or build some script that converts the actual format, we can use OpenMX Hamiltonian to solve BSE and obtain excitonic effects in the optical properties, with a much lower computational cost and for larger systems, things that Yambo, Berkley GW and other codes can't do.

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Re: Help with Hamiltonian and Overlap matrices outputs ( No.1 ) Date: 2023/09/13 11:26 Name: zh You may refer to the TB2J-OpenMX code (https://github.com/mailhexu/TB2J-OpenMX). This code provides a python script to parse the output file (scfout) to obtain the H and S matrices (see the function "parse_scfoutput" in the "ffiparser.py" therein).  Re: Help with Hamiltonian and Overlap matrices outputs ( No.2 ) Date: 2023/09/13 12:08 Name: T. Ozaki Hi, You may be able to follow the way to utilize the hamiltonian and overlap matrices, which has been implemented in a couple of post processing codes such as polB.c. Regards, TO

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