NRLMOL files: INPUTS and OUTPUTS

The main required input file for NRLMOL is called CLUSTER. Using the minimal structural information one can set up NRLMOL calculation using default values for the most of the paramters. An auxillary input file is called NRLMOL_INPUT.DAT. Besides these a number of INPUT files can be used as input files if provided by users to control the job calculations. In practically most cases you will be with CLUSTER and NRLMOL_INPUT.DAT files. Following is the list of files that NRLMOL will generate when executed. They contain variours information about the calculations.

• LIST of FILES

1. ATOMSPHNN: Charge and spin charge in each inequivalent atom integrated over a sphere of specified radius.
2. CLUSTER : Main input file.
3. CLUSTER.MOLDEN : This contains the geometry and converged molecular orbtials in the molden format. The file can be visualized using MOLDEN or JMOL moleclar viewers. The visualization of XMOL.xyz, CLUSTER.MOLDEN, and WFHOMO* files is highly recommended.
4. DIPOLE : Contains x, y, z components of dipole moments in the atomic units.
5. DOSOCU, DOSVIRT, DOSJNT : Contain density of states information for the occupied, virtual and total states.
6. EVALUES : The eigenvalues, their spin, symmetry representation, degeneracy and occupancy, Fermi energy for the current SCF cycle. It can also be used as an input file to specify fixed occupation numbers.

7. EVALNNN : The eigenvalues, their spin, symmetry representation, degeneracy and occupancy,

   Fermi energy for each iteration number NNN.

8. FRCOUT : Total energy, forces on each atom, dipole moment, applied electric field . Written at every optimization step.
9. GEOCNVRG : Convergence criteria, Total energy , largest force, information about geometry optimization. Is written after every complete SCF cycle.
10. HISTORY: Contains history of the geometry optimization. To see the energy as function of optimization step do ‘grep -i TR HISTORY’ in the directory.
11. JNTOUT : Joint density of states and absoprtion spectra.
12. MAJNNN : Majority spin density of states for the atom number NNN.
13. MINNNN : Minority spin density of states for the atom number NNN.
14. RHOTOT : Total density on a specified grid. Is written in Gaussian cubic format.
15. RHOSPN : Spin density on a specified grid. Is written in Gaussian cubic format.
16. RUNS : Control restart of calculation. Caculations can be restarted from Hamiltonian (HAMOLD), wavefunctions (WFOUT), or potential (COUPOT).

17. SPNRES: Gamma matrices, anisotropy energy, energy eigenvalue with spin-orbit coupling

    (more description later).

18. SUMMARY : Total energy, electronic charge, kinetic energy and trace of hamiltonian for each iteration.
19. VIBINP: VIBINP is of the input files for the vibrational calculations. It contains, the last geometry (optimized), forces, electric field, dipole moment etc.

20. WFHOMONN: Orbital density on a specified grid. Is written in Gaussian cubic format. NN is

    00 for HOMO and is positive for states above HOMO. NN is negative for states below HOMO.

21. XMOL.DAT : Goemetry in the xyz format. The first column contains atomic numbers. The atomic coordinates are in Angstrom.
22. XMOL.xyz : Goemetry in the xyz format. The first column contains atomic labels. The atomic coordinates are in Angstrom. Use JMOL to visuliaze this.