.. _nrlmolfiles:

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NRLMOL files: INPUTS and OUTPUTS
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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

  #. ATOMSPHNN: Charge and spin charge in each inequivalent atom integrated over a sphere of 
     specified  radius.

  #. CLUSTER  : Main input file.

  #. 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.

  #. DIPOLE  : Contains x, y, z components of dipole moments in the atomic units.

  #. DOSOCU, DOSVIRT, DOSJNT  : Contain density of states information for the occupied, virtual and total states.

  #. 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.

  #. EVALNNN : The eigenvalues, their spin, symmetry representation, degeneracy and occupancy, 
          Fermi energy for each iteration number NNN.

  #. FRCOUT   : Total energy, forces on each atom, dipole moment, applied electric field . Written at every optimization step.

  #. GEOCNVRG : Convergence criteria, Total energy , largest force, information about geometry 
     optimization.  Is written after every complete SCF cycle.

  #. HISTORY:   Contains history of the geometry optimization. To see the energy as function of optimization step 
     do 'grep -i TR HISTORY' in the directory.

  #. JNTOUT  : Joint density of states and absoprtion spectra. 

  #.  MAJNNN  : Majority spin density of states for the atom number NNN.

  #.  MINNNN  : Minority spin density of states for the atom number NNN.

  #. RHOTOT  : Total density on a specified grid. Is written in Gaussian cubic format.

  #. RHOSPN  : Spin density on a specified grid. Is written in Gaussian cubic format.

  #. RUNS    :  Control restart of calculation. Caculations can be restarted from Hamiltonian (**HAMOLD**), wavefunctions (**WFOUT**), or potential (**COUPOT**).

  #. SPNRES:  Gamma matrices, anisotropy energy, energy eigenvalue with spin-orbit coupling
         (more description later).

  #. SUMMARY : Total energy, electronic charge, kinetic energy and trace of hamiltonian for each 
     iteration.  

  #. VIBINP:   VIBINP is of the input files for the vibrational calculations. It contains, the last geometry (optimized), forces, electric field, dipole moment etc.

  #. 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.

  #. XMOL.DAT : Goemetry in the xyz format. The first column contains atomic numbers. The atomic coordinates are in Angstrom.

  #. XMOL.xyz : Goemetry in the xyz format. The first column contains atomic labels. The atomic coordinates are in Angstrom. Use **JMOL** to visuliaze this.