Difference between revisions of "Explanations for C2H2 gs output files"

Revision as of 14:06, 13 June 2017

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

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

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

dos.data

A file for density of states.

• 1 column: energy header of the file
• 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

# 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