[Pw_forum] electronic calculation of nanosystem Si quantum dot
sapna.9305bondwal at gmail.com
Wed Apr 1 13:03:24 CEST 2015
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.
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