opened
mbercx
username_0
When running the `hp.x` calculation with the `HpCalculation` in the `aiida-quantumespresso-hp` package, you can provide the `parent_scf` input. However, here it is critical that the atoms that the Hubbard atoms are provided first in the `ATOMIC_POSITIONS` list, else the following error is raised by the `hp.x` code:

```console
     WARNING! All Hubbard atoms must be listed first in the ATOMIC_POSITIONS card of PWscf
     Stopping...
```

In order to avoid this, perhaps we can put the atoms that have Hubbard values assigned first in this list by default?
`BasePwCpInputGenerator`: Place Hubbard first in `ATOMIC_POSITIONS` list
issue
created
mbercx
username_0
Pinging @username_1 for comments. :)
comment
created
MackeEric
username_1
Thinking of future extensions to `aiida-quantumespresso-hp` to support the calculation of Hubbard V parameters, I would also be in favour of providing at least an option that allows to sort the positions by Hubbard species. This is because the SCF before the first hp.x calculation (for Hubbard V) requires to set a input such as `hubbard_v(i,i,1) = 1.d-7` where `i` is the number of the Hubbard atom in the `ATOMIC_POSITIONS` list. If we could order the positions in a way that puts the Hubbard species first, the input generator could simply set all `hubbard_v(i,i,1)` from i=1 to i=N<sub>Hubbard<sub> to a finite value and we're done.
comment