Electronic Structure Lab

General interests of the group are understanding the electronic structure of materials using density functional theory. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.

Dell T640 Lab Server Quickstart Guide

Dell T640 is an in-lab 40 core/80 thread machine.

The server machine can be accessed from the lab via SSH.
ssh username@heisenberg.local

Using Slurm
sbatch to submit a job
squeue to check the job status
scancel to delete the job

NRLMOL Run Checklist

After you run NRLMOL, you should always inspect the calculation. This is to ensure that your calculation is correct or not. The below is a list of things to check.

error file:
Is there anything printed in your error file?

Did the calculation finish successfully? (tail print.log)
Check the summary of energies. Do energy you obtained make sense?
Do numbers of spin up/down change? Is it expected? (grep SPIN print.log)

Resources for Learning Fortran

Here are the resources for coding with Fortran programming language.

Compiling PCM Driver on HPC with Intel Fortran - 2018 Edition

A short note about how to compile PCM library on UTEP-HPC.
Update 7/6/2018 - This approach won't link.

0. Download cmake
Go to https://cmake.org/download/ and download cmake-3.11.0-Linux-x86_64.tar.gz
Extract the tarball file and you have cmake-3.11.0-Linux-x86_64/bin/cmake.
Add this cmake bin directory to your PATH.

1. Log in to HPC VCL
cd PCM2/


Owncloud is installed on Quantum. Ask system admin for setting up a user account. Users can be added via the web interface with an admin right.

Owncloud web interface is accessible via: https://quantum.utep.edu/owncloud

Client software is available on Windows/Macintosh/Linux computers.
On a Fedora computer, install following packages:

owncloud-client-nautilus.x86_64 (Gnome)
owncloud-client-dolphin.x86_64 (KDE)

15.09 SIC code - FOD Force testing

Comparison of FOD forces from 1509 code against Perfect code.

15.09 SIC Code - Carbon Atom FOD Optimization

FOD optimization of a carbon atom. The geometry is taken from CMU compare directory.

15.09 SIC Code - Energy Testing

Comparison of 15.09 FLO-SIC code against Perfect code. Energies of first and second iterations are compared.
Discrepancy at the first iteration tells you SIC energy calculation is wrong, and discrepancy at the second iteration tells you SIC matrix is calculated wrong.


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