Beginner's question for OpenMX 3.7|
- Date: 2017/03/16 23:05
- Name: A. Vogt
- Dear all,
I started reading up on DFT as part of my masters thesis, but I ran into a few problems trying to apply what I've learned so far in OpenMX.
First off, I don't have a background in physics or chemistry, so I had to teach myself a few central concepts behind the theory. I say this because there may be a few misinterpretations on what I learned.
To start off, I wanted to find out the total energy of an fcc Cu lattice. I used the file for Mn in the work directory as a basis to work on, changed the appropriate parameters and started the calculation, but the result differs considerably from the values reported in literature.
The values I found were around -1600 Hartrees, while the calculation yielded -55 Hartrees. I've tried to read up on what the causes may be, but I came to no conclusion. There are energy contributions to the total energy that were of suitable magnitude, but I have a hard time understanding what they mean.
My questions are what I may have done wrong, and if there's any literature I can use to understand why there's such a big difference in calculated and actual values. I'm using OpenMX version 3.7, which is the most recent one in the Ubuntu repositories.
Thank you all for your time