Hello, I have just joined PW forum.I am a new user to QE code.I have successfully installed QE in my system. I have gone through the content given in various files in different directories (few of them).Being a beginner, I want to ask how to optimize the structure of a small Si cluster like SiH4, Si5H12 using QE and calculate it's band gap. I mainly want to ask how to create the input file for such a problem and which executables are required? How to use pseudopotential data while doing calculations.How to generate supercells? Actually I am unable to link all the things that are required. So, I firstly need some basic guidance to start with a simple problem in an organized manner as a beginner.I request you to suggest me a simple exercise which involves Si nanocluster as I have mentioned.
Thanks -- Sapna Bondwal Research Scholar IIT ROORKEE
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
