View source for Explanations for C2H2 gs output files

== generated output file ==

=== C2H2-info.data ===

Information of results for ground state calculations. At the present, units in this file are following. 

* Total energy and 1-particle energies: eV
* Size of the box and Grid spacing: Angstrom
* Pseudo-core radius: Angstrom

<pre>
 Total number of iteration =  109
  
 Number of orbitals =  8
 Number of filled orbitals =  5
 
 Total energy =  -339.7041969146126
 1-particle energies
     1       -18.4492      2       -13.9884      3       -12.3936      4        -7.3311
     5        -7.3311      6        -0.5331      7        -0.5331      8         0.1757
 
 Size of the box     =  15.99999363026235 15.99999363026235 15.99999363026235
 Grid spacing          =  0.2499999004728493 0.2499999004728493 0.2499999004728493
 
 Number of atoms =  4
 iZatom( 1)       =            6
 iZatom( 2)       =            1
 
 Ref. and max angular momentum and pseudo-core radius of PP
 ( 1)   Ref, Max, Rps =   1   1   0.800
 ( 2)   Ref, Max, Rps =   0   0   0.800
</pre>

== additional output files ==

=== dns.cube ===

A cube file for electron density. For isolated systems (specified by <code>iperiodic = 0</code> in <code>&system</code>), all values in cube files are written by a.u.

=== elf.cube ===

A cube file for electron localization function (ELF).

=== psi1.cube, psi2.cube, ... ===

Cube files for electronic wave function. Numbers in file name correspond to numbers of states.

=== dos.data ===

A file for density of states. Units in this file are specified by <code>unit_energy</code> in <code>&unit</code>). For energy from -30 eV to 30 eV (i.e. from -1.1 Hartree to 1.1 Hartree),    

* 1 column: energy 
* 2 column: DOS

<pre>
# Density of States
# Energy[eV]  DOS[1/eV]
#-----------------------
 -30.00000    0.00000000
 -29.90000    0.00000000
 -29.80000    0.00000000
 -29.70000    0.00000000
 -29.60000    0.00000000

...

  -7.70000   31.81914277
  -7.60000   48.95236868
  -7.50000   65.79712556
  -7.40000   77.26594237
  -7.30000   79.27153443

...

  29.60000    0.00000000
  29.70000    0.00000000
  29.80000    0.00000000
  29.90000    0.00000000
  30.00000    0.00000000
</pre>

=== pdos1.data, pdos2.data, ... ===

Files for projected density of states. Numbers of these files are correspond to the order of atoms specified in <code>&atomic_coor</code>. Units in these files are specified by <code>unit_energy</code> in <code>&unit</code>). For energy from -30 eV to 30 eV (i.e. from -1.1 Hartree to 1.1 Hartree),    

* 1 column: energy
* 2 column: PDOS for l=0
* 3 column: PDOS for l=1 if it exists
* 4 column: PDOS for l=2 if it exists
* 5 column: PDOS for l=3 if it exists

<pre>
# Projected Density of States
# Energy[eV]  PDOS(l=0)[1/eV] PDOS(l=1)[1/eV]
#-----------------------
 -30.00000    0.00000000    0.00000000
 -29.90000    0.00000000    0.00000000
 -29.80000    0.00000000    0.00000000
 -29.70000    0.00000000    0.00000000
 -29.60000    0.00000000    0.00000000

...

  -7.70000    0.00000000   42.65729501
  -7.60000    0.00000000   65.62639501
  -7.50000    0.00000000   88.20876842
  -7.40000    0.00000000  103.58406328
  -7.30000    0.00000000  106.27279481

...

  29.60000    0.00000000    0.00000000
  29.70000    0.00000000    0.00000000
  29.80000    0.00000000    0.00000000
  29.90000    0.00000000    0.00000000
  30.00000    0.00000000    0.00000000
</pre>