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| README | ||
| run_example | ||
README
This example shows how to calculate the initial state core level shift
using the core-excited pseudo-potential technique. Defining the normal
PP as V and the core-excited PP as V*, initial_state.x will calculate for
each atom the expectation value defined by <Psi| (V-V*) |Psi> with Psi
the ground state wave function (in DFT this is implemented with several
integrals concerning both the pseudo and the GS charge distribution).
The example calculates the IS contribution in a rhodium [011] slab
composed of 5 layer. What is necessary are
- a normal PP for rhodium
- a core-excited PP for rhodium
The two potentials have to be consistent with each other (functional,
parameters, ecc..), being the core-excited one a PP for the same atomic
type with a different, core-excited, electronic configuration.
The calculation proceeds as follows:
1) make a self-consistent calculation for Rh [011] slab adding the
core-excited PP in the ATOMIC_SPECIES. All the atomic positions will
be defined by the normal PP, the addition of the excited PP in the list
is needed for the next step. Notice that in &system the ntyp variable
counts also the core-excited PP.
(input=rh011slab.scf.in, output=rh011slab.scf.out)
2) make the initial state calculation. In this step it is necessary to
define which PP is the excited version of the normal one. As explained
below (see "Several PP case") in the ATOMIC_SPECIES a long list of pseudo
for other atoms in the calculation can appear and the PPs are defined
in initial_state.x with numbers, starting from 1 up to the last pseudo.
In the example are used only two PPs. The first one is the regular PP used
to define the atoms in ATOMIC_POSITIONS. The second is the core-excited
PP, which appear only in the ATOMIC_SPECIES card. Then the way to specify
that atomic type 1 is excited to atomic type 2 is "excite(1)=2".
(input=rh011slab.istate.in, output=rh011slab.istate.out).
The output will show the IS contributions, the full result first and
its decomposition in each part after (ionic contribution, non local
contribution, ecc...). As usual, taking an atom as the reference the
differences of the IS contributions are the IS core-level shift.
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NOTE: Case with several PP
In bigger calculations with several atomic species the strategy will be identical.
- First make a SCF calculation with the regular PP and adding all the
different core-excited versions one wants to check.
ATOMIC_SPECIES
Rh 1.0 Rh.pbe-rrkjus_lb.UPF (used)
O 1.0 O.pbe-rrkjus.UPF (used)
Rhs 1.0 Rhs.pbe-rrkjus_lb.UPF (core-ex. [s], NOT USED in ATOMIC_POSITIONS)
Rhp 1.0 Rhs.pbe-rrkjus_lb.UPF (core-ex. [p], NOT USED in ATOMIC_POSITIONS)
Os 1.0 Rhs.pbe-rrkjus_lb.UPF (core-ex. NOT USED in ATOMIC_POSITIONS)
- Once the SCF is finished it is possible to define several different
initial_state runs, each testing a different IS contribution. In every
run one has to defined just ONE core-excited configuration per atomic
type while excitations of different atomic types can be defined in a
single run.
- Run only for rhodium (s)
excite(1)=3 (IS contribution for Rh atoms with [s]PP)
- Run only for rhodium (p)
excite(1)=4 (IS contribution for Rh atoms with [p]PP)
- Run for rhodium AND oxygen in ONE run
excite(1)=3 (IS contribution only for Rh atoms with [s]PP)
excite(2)=5 (IS contribution only for Ox atoms)