Difference between revisions of "Explanations for C2H2 gs output files"
From salmon
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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. | ||
| − | Total energy and 1-particle energies: eV | + | * Total energy and 1-particle energies: eV |
| − | + | * Size of the box and Grid spacing: Angstrom | |
| − | Size of the box and Grid spacing: Angstrom | + | * Pseudo-core radius: Angstrom |
| − | |||
| − | Pseudo-core radius: Angstrom | ||
| − | |||
<pre> | <pre> | ||
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== dns.cube == | == dns.cube == | ||
| − | + | Cube file of electron density. | |
== elf.cube == | == elf.cube == | ||
Revision as of 13:48, 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
Cube file of electron density.
