Difference between revisions of "Explanations for C2H2 gs output files"
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| − | == C2H2-info.data == | + | == generated output file == |
| + | |||
| + | === C2H2-info.data === | ||
Information of results for ground state calculations. At the present, units in this file are following. | Information of results for ground state calculations. At the present, units in this file are following. | ||
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</pre> | </pre> | ||
| − | == dns.cube == | + | == 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. | 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 == | + | === elf.cube === |
A cube file for electron localization function (ELF). | A cube file for electron localization function (ELF). | ||
| − | == psi1.cube == | + | === psi1.cube, psi2.cube, ... === |
| − | Cube files for electronic wave function. Numbers in file name correspond to numbers of states. | + | Cube files for electronic wave function. Numbers in file name correspond to numbers of states. |
| − | == dos.data == | + | === dos.data === |
| − | A file for density of states. For energy from -30 eV to 30 eV, | + | 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 | * 1 column: energy | ||
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</pre> | </pre> | ||
| − | == pdos1.data == | + | === pdos1.data, pdos2.data, ... === |
| − | Files for projected density of states. | + | 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 | * 1 column: energy | ||
| − | * 2 column: | + | * 2 column: PDOS for l=0 |
| − | * 3 column: | + | * 3 column: PDOS for l=1 if it exists |
| − | * 4 column: | + | * 4 column: PDOS for l=2 if it exists |
| − | * 5 column: | + | * 5 column: PDOS for l=3 if it exists |
<pre> | <pre> | ||
Latest revision as of 09:58, 30 July 2017
Contents
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
