DFT reverse approximation Molecular Orbital analysis

A programs for carrying out the DFT reverse approximation Molecular Orbital anaysis

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This file is for DFT reverse approximation Molecular Orbital anaysis

DFT reverse approximation Molecular Orbital anaysis is a free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

DFT reverse approximation Molecular Orbital anaysis is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with DFT reverse approximation Molecular Orbital anaysis. If not, see http://www.gnu.org/licenses.

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Download Version 1.0, the DFT-raMO program

Using DFT-raMO

Compilation

DFT-raMO is written in MATLAB, so you will need MATLAB to run it and MATLAB should compile it as you run it.

The DFT-raMO program output .xsf files as output and can be visualized by the VESTA program.

If you prefer, you can use the MATLAB depolyment tool to generate executable to run on a computer without MATLAB on it.

Interactions with other programs

The DFT-raMO program takes the output of VASP program, to ensure it runs correctly and successfully, you need to:

(1) Perform a geometry optimizaiton based on the experimental structure/structure download from database.

(2) Use WAVETRANS90 to convert the WAVECAR binary file into GCOEFF.txt that can be read directly by DFTraMO program.

(3) Make sure you have the file "DFT_raMO_eht_parms.dat", which is included in the ZIP file you downloaded, in the directory where you want to run the analysis.

Operations of the program

Once you downloaded DFTraMO, you will be able to run it with MATLAB command line. When it prompts for scale factor, start with 1. If you want better resolution, you can increase the scale factor in later runs.

Then you will be provided with a list of options, for the base name file you will need to have:

basename-cell and basename-geo

Both files can be made in VESTA, the -geo file contains all atoms' Cartesian coordinates, in the .xyz file format, output by VESTA.

Both files can be made in VESTA, the -cell file contains cell parameters of the supercell, in the .xyz file format, output by VESTA. You need to manually change the atom type to "&" to let the program know it is cell parameter.

The template file contains the list of atoms to be included for the output .xsf files, listed in fractional coordinates, in the format: element name, element number, x, y, z. For example:

Mn 25 0.5 0.5 0.5

For a Mn atom at (0.5, 0,5, 0.5).

The video file name is the prefix for the output .xsf files.

Other options should be straightforward to follow as you run the program.

You can also save your current setup with "save options" and then use "load options" for fast setup of your calculation.