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

 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

additional output files

dns.cube

A cube file for electron density. For isolated systems (specified by iperiodic = 0 in &system), 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 unit_energy in &unit). For energy from -30 eV to 30 eV (i.e. from -1.1 Hartree to 1.1 Hartree),

• 1 column: energy
• 2 column: DOS

# 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

pdos1.data, pdos2.data, ...

Files for projected density of states. Numbers of these files are correspond to the order of atoms specified in &atomic_coor. Units in these files are specified by unit_energy in &unit). 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

# 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