All data in the tables is given in Hartree energy units, in which numerical values of unity are assigned to the mass

The header line for each element takes the form

Atomic number Chemical symbol Ground electronic configurationFour separate cases are then presented in successive columns:

- Local density approximation (LDA),
- Local spin density approximation (LSD),
- Relativistic local density approximation (RLDA)
- Scalar relativistic local density approximation (ScRLDA).

Etot = Total energy Ekin = Kinetic energy Ecoul = Electron-electron interaction energy (Hartree term) Eenuc = Electron-nucleus interaction energy Exc = Exchange-correlation energy

These energies are then followed by a list of orbital eigenvalues. The orbital labels (e.g.

- The LDA and ScRLDA approximations.
- These have only a single orbital
eigenvalue for each (
*nl*), which is labelled on the left. - The LSD approximation.
- For each (
*nl*) there are two orbital eigenvalues, one for spin up and one for spin down. They are presented here in spin order, i.e. the first entry for each (*nl*) corresponds to spin down, the second to spin up.*Note that "down" is the direction of the majority spin*. - The RLDA approximation.
- This has a single eigenvalue
for each
*s*orbital, but for non-zero*l*there are two eigenvalues, corresponding to the values of the sum of spin and orbital angular momenta*j*=*l*±1/2. The first entry for a given (*nl*) in each column corresponds to*j*=*l*- 1/2 , the second to*j*=*l*+ 1/2 .

Those who wish to obtain all data in these tables may retrieve a compressed archive version of the original files. When decompressed and untarred, the archive,

- dftdata/configurations
- dftdata/LDA/
- dftdata/LSD/
- dftdata/RLDA/
- dftdata/ScRLDA/

- cations/
- neutrals/

The data file name format, common to all directories, is

dftdata/RLDA/neutrals/92U (show contents)

This file name convention was facilitates simple report generation by standard Unix commands; some examples are shown below.

The essential information within each data file is identical to that described above. The first five lines contain the values of

- The LDA and ScRLDA approximations.
- These have only one orbital
eigenvalue for each (
*nl*), and so the conventional spectroscopic notation is used as the label:`1s, 2s, 2p,`, etc. - The LSD approximation.
- For each (
*nl*) there are two orbital eigenvalues, one for spin down and one for spin up. These are labelled as`nlD`and`nlu`, i.e.`1sD, 1su, 2sD, 2su,`etc. The capitalization of`D`is a mnemonic device to emphasize that "down" spins constitute the majority. - The RLDA approximation.
- For each
*(nl)*, we use the label`nlP`to designate the orbital with*j*=*l*+ 1/2, and`nlM`for the orbital with*j*=*l*- 1/2 (mnemonic for**P**lus and**M**inus). The`P`notation is retained for*s*orbitals even though it is redundant.

Our data file name convention facilitates report generation by standard Unix commands. Some simple examples follow:

- Generate list of LDA
*3d*orbital eigenvalues, ordered by*Z* - With
`LDA/`as the current directory, execute

`grep "3d" * | awk '{print $2}'`

- Generate table of Hartree energies for all approximations,
ordered by
*Z* - With
`LDA/`as the current directory, execute

`foreach file (*)`

echo $file | awk '{printf("%-6s", $1)}'

grep "Ecoul" $file | awk '{printf("%14.6f", $3)}'

grep "Ecoul" ../../LSD/neutrals/$file | awk '{printf("%14.6f", $3)}'

grep "Ecoul" ../../RLDA/neutrals/$file | awk '{printf("%14.6f", $3)}'

grep "Ecoul" ../../ScRLDA/neutrals/$file | awk '{printf("%14.6f\n", $3)}'

end

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