Explanations of output files (ground state of C2H2 molecule)

C2H2_info.data

Calculated orbital and total energies as well as parameters specified in the input file are shown in this file.

 Total number of iteration =  49

 Number of states =  5
 Number of electrons =  5

 Total energy (eV) =  -339.7041368688747
 1-particle energies (eV)
     1       -18.4492      2       -13.9884      3       -12.3935      4        -7.3310
     5        -7.3310

 Size of the box (A) =    15.99999363   15.99999363   15.99999363
 Grid spacing (A)    =     0.24999990    0.24999990    0.24999990

 Number of atoms =        4
 iZatom(  1)     =        6
 iZatom(  2)     =        1

 Ref. and max angular momentum and pseudo-core radius of PP (A)
 (  1)   Ref, Max, Rps =   1   1   0.800
 (  2)   Ref, Max, Rps =   0   0   0.800

dns.cube

A cube file for electron density. For isolated systems (specified by iperiodic = 0 in &system), atomic unit is adopted in all cube files.

elf.cube

A cube file for electron localization function (ELF).

psi1.cube, psi2.cube, ...

Cube files for electron orbitals. The number in the filename indicates the index of the orbital..

dos.data

A file for density of states. The units used in this file are affected by the input parameter, unit_energy in &unit).

# Density of States
# Energy[eV]  DOS[1/eV]
#-----------------------
 -21.22853    0.00000000
 -21.20073    0.00000000
 -21.17294    0.00000000
 -21.14514    0.00000000
 -21.11735    0.00000000

...

  -7.38656   13.67306519
  -7.35876   15.35302960
  -7.33097   15.95769122
  -7.30317   15.35301925
  -7.27538   13.67304675

...

  -4.66264    0.00000000
  -4.63484    0.00000000
  -4.60705    0.00000000
  -4.57925    0.00000000
  -4.55146    0.00000000

pdos1.data, pdos2.data, ...

Files for projected density of states. The units used in this file are affected by the input parameter, unit_energy in &unit). The number in the filename indicates the order of atoms specified in &atomic_coor.

# Projected Density of States
# Energy[eV]  PDOS(l=0)[1/eV] PDOS(l=1)[1/eV]
#-----------------------
 -21.22853    0.00000000    0.00000000
 -21.20073    0.00000000    0.00000000
 -21.17294    0.00000000    0.00000000
 -21.14514    0.00000000    0.00000000
 -21.11735    0.00000000    0.00000000

...

  -7.38656    0.00000000   18.33035096
  -7.35876    0.00000000   20.58254071
  -7.33097    0.00000000   21.39316068
  -7.30317    0.00000000   20.58252684
  -7.27538    0.00000000   18.33032625

...

  -4.66264    0.00000000    0.00000000
  -4.63484    0.00000000    0.00000000
  -4.60705    0.00000000    0.00000000
  -4.57925    0.00000000    0.00000000
  -4.55146    0.00000000    0.00000000