'.raw' file is out file of XRD analysis. I want to know the electronegativity of my material and study DFT of my synthesized TiO2
I read assay that carry out DFT by VASP program, Can I do this work by Gaussian software?
You can open babel software to convert it into .gif or .com format which is suitable for gaussian; in case it does not open in gaussian directly.
Thank you dear Anwesh Pandey
I downloaded this babel software
but according to the attached photo it dosn't work.
I dont know raw file, but yes cif file (xrd data that we mostly used) can be easily converted into any form (.com or.mol2 preferably). Unfortunately, to obtain cif file you need to have a refined XRD data. FOr that you can use FullProf, TOPAS, etc. to get lattice parameters first. Then you can download a cif file from the internet/database (http://rruff.geo.arizona.edu/AMS/amcsd.php or ICSD) for your target phase and load this cif into your crystal maker. Then you will need to replace all the lattice parameters with your refined values. Do this make any sense?
- Badges
- Science method
- Similar topics
- Methodology
- Crystallography
- X-ray Diffraction