## Atomic Reference Data |

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

- 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.,

**Conventions for orbital eigenvalues:**

- 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 .

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

- cations/
- neutrals/

This file name convention facilitates simple report generation by standard Unix commands; some examples are shown below.dftdata/RLDA/neutrals/92U (show contents)

The essential information within each data file is identical to that described
above. The first five lines contain the values of `Etot,
Ekin, Ecoul, Eenuc,` and `Exc`, with obvious labels; each subsequent
line contains an orbital eigenvalue with a label. The order of the orbital
eigenvalues is identical to that described above, but
the labelling scheme is different:

- 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.

- 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

`for each 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