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.

print.log:
See whether the calculation finish successfully. If the code crashed, look for the last thing being printed. (tail print.log)
Check the summary of energies. Do the energies make sense?
Do numbers of spin up/down change? Is it expected? (grep SPIN print.log)

SUMMARY:
Check if the total energy (EDFT) converged.
Check if the energy is downward convergence or upward convergence. Upward convergence is abnormal.
Check the number of charges. Charges should not change during a calculation.

EVALUES:
Check HOMO and LUMO eigenvalues. These eigenvalues give the KS gap.
Check occupations of the orbital states e.g. Is there fractional occupation?
When a system becomes metallic electron(s) become delocalized. If so, you need to use the divide-and-conquor diagonalization option.

XMOL.DAT:
Plot the XMOL file and visualize the geometry
Are the geometry in the correct units? (Bohr radius vs. Angstrom). This is obvious when you visualize it with Jmol.

FRCOUT:
For geometry optimization, check the magnitude of the force.
Also check if the total energy is being minimized.