U from Linear Response - Output

Note

The Koopmans' compliance functionality for determining the Hubbard U parameter was introduced in CASTEP version 26 - ensure you are using this version or later!

Work to do

After the base $\alpha_{I}=0\;\forall\;I$ calculation, a description of the work to be performed will be written to the .castep file:

 Performing   6 alpha calculations for the following   3 channels:
   Mn              1  d
   Fe              1  d
   Co              1  d

 The remaining   9 channels are computed by the following symmetry mappings:
   Mn              2  d          ->          Mn              1  d
   Fe              2  d          ->          Fe              1  d
   Co              2  d          ->          Co              1  d
   Co              3  d          ->          Co              1  d
   Co              4  d          ->          Co              1  d
   Co              5  d          ->          Co              1  d
   Co              6  d          ->          Co              1  d
   Co              7  d          ->          Co              1  d
   Co              8  d          ->          Co              1  d

Helpful hints as to the progress of the calculation will then be given, such as:

 Doing calc  1/ 6 for Mn              1 d -> alpha =  -0.24000000        eV

The beginning and end of each of the non-self consistent (NSC) and self consistent (SC) calculations will also be indicated. An SCF cycle output will be written for each of the SC calculations akin to the base calculation.

Occupancy data

After the completion of the NSC and SC calculations for a given $\alpha_{I}$ , the occupancy data of all ions of $U$ interest will be written:

    Occupancy data for Mn              1 d -> alpha =  -0.24000000 eV
  ----------------------------------------------------------------------------
       Species         Ion        l          NSC occ           SC occ
  ============================================================================
        Mn               1        d           6.3872           6.2727
        Mn               2        d           6.2167           6.2244
        Fe               1        d           6.9979           7.0029
        Fe               2        d           6.9979           7.0029
        Co               1        d           8.2707           8.2810
        Co               2        d           8.2709           8.2811
        Co               3        d           8.2709           8.2811
        Co               4        d           8.2709           8.2811
        Co               5        d           8.2711           8.2813
        Co               6        d           8.2711           8.2813
        Co               7        d           8.2711           8.2813
        Co               8        d           8.2712           8.2815
  ============================================================================

The header here indicates which ion has had the

$\alpha_{I}$ potential applied. This data, along with the data from all other

$\alpha_{I}$ calculations, would (in principle) allow a user to compute the Hubbard

$U$ value for each ion manually if any sanity checks were required.

U values

Once all the work is complete, the calculated