H_2 - Binding Energy (Singlet state)  
==================================== 

In this directory we perform a standard self-consistant calculation 
wherein we will calculate the total energy of a H_2 molecule for 
various bond lengths wherein the H atoms have oppositely oriented spins. 

1. Submit the calculation with `sbatch run-H2-singlet-loop.sh`.

2. While the calculation is running take a look at all the input files for QE, 
   `pw.H2_singlet.scf.in.temp` and the pseudopotential 'H_ONCV_PBE-1.2.upf'.
   Why is the input file a '.temp'? Look in the './run-H2-singlet-loop.sh' script. 
   What is it doing? What functional, cutoff, and k-grid are being used? How did we specify the singlet state?
   Is the magnetic moment on each atom constrained? What is the calculation doing?   
   Look for key input flags described in the QE manual.

3. After the run finishes check the ENERGY.out file and look at the 
   data given shown, how did we get it? 

4. Now proceed to `../3-H_2-triplet`

