[Pw_forum] electronic calculation of nanosystem Si quantum dot

sapna bondwal 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.



Sapna Bondwal
Research Scholar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150401/a3db858e/attachment.html>

More information about the users mailing list