出力ファイルの説明（C2H2分子の基底状態）
From salmon
Contents
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
