My encounters with Cheminfomatics

Q. How to create input file from cif files? Ans. First of all, why cif files to be used to create input file for QE. Because bigger unit cells with more than 3 types atoms are difficult to write by hand and to verify the input (at least for me). Cif files consists of everything related to crystallography of the material of the interest but it is not yet ready for the in put for QE. Lets take an example how to prepare input from cif file called EDI.cif (available from IZA website) Step 1. copy the EDI.cif to ~(path to espresso)/espresso-xx.x/PW/tools Step 2. type "./cif2qe.sh EDI > EDI.in" by typing this you will be invocking a script to convert cif files to QE input file (dont add cif extenction for EDI in put and give .in extenction for out put) Step 3. You should see EDI.in QE input file in the folder and open this file, you can observe that the scpipt had printed many option for you which is required for QE calculation but this is not complete an exhausti...