Installing libnxc

This covers how to install Libnxc, a library that contains Machine Learned functionals to be used in DFT codes developed by Marivi Fernandez and Sebastian Dick, available in github

In order to use the library, the libtorch library from Pytorch is needed, it can be obtained here

Neuralxc installation

In order to install neuralxc, a python virtual environment must be used. This ensures compatibility with the application and the versions of the python binary and other dependent applications (scikit-learn,pytorch,ase, etc). The virtual environment must be installed with python version 3.6 from the /usr/bin folder.
The command to create the virtual environment is:
virtualenv -p=/usr/bin/python3.6 virtual_env_name
where virtual_env_name is the name given to the virtual environment (a directory is created with that name).

Note about libxc/libnxc unpolarized functional

In a libxc or libnxc correlation functional, the current dftsw implementation always uses the functional in spin polarized form in calculations.

In the case of spin unpolarized systems with GGA, XC_POLARIZED Ec[$\rho_\uparrow$, $\rho_\downarrow$, $\sigma_{\uparrow\uparrow}$, $\sigma_{\uparrow\downarrow}$, $\sigma_{\downarrow\downarrow}$] (where $\rho_\downarrow = \rho_\uparrow$) is equivalent of XC_UNPOLARIZED Ec[$\rho_{tot}$, $\sigma_{tot}$].

Selim's Blog

This Blog has the purpose of write down a weekly update of coding findings and FLOSIC basic runs.


Dell Lab Server User and Admin Guide

Dell T640 (hostname: heisenberg) is an in-lab 40 core/80 thread machine. Dell T440 (hostname: hartree and fermi) machines are also available within the local network.

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

ssh username@hartree.local
ssh username@fermi.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:
Error messages are printed in this file when the code crashes.

Resources for Learning Fortran

Here are the resources for coding with Fortran programming language.

Compiling PCM Driver on HPC with Intel Fortran - 2018 Edition (Updated: won't link)

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 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/


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