[QE-users] QE-TDDFT

[ivanpck-cetmic.unlp.edu.ar]

El 2023-10-11 10:31, 马雨薇 escribió:

> Dear Sir,
> Thank you very much for your patience in answering my questions.
> I don't know how to create a pseudopotential with a hole in the core. 
> Do you still have the input file when you used the TDDFT module to 
> solve the absorption spectrum of metal Al? Could you show me? Thank you 
> very much again.
> Yours sincerely,
> Yuwei Ma.
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For sure, I'm glad to help.

First of all, and acording to a tutorial, you have to use the ld1.x to 
creat the pseudopotential (pp) with the hole moving one electron from 
the core to an unocupied orbital (you have to know the electronic 
transition). The ld1.x also gives you the Al.wfs that you need after. 
Then you'll have two pp: one without core hole (mean Al.UPF) and other 
with the core hole (Al-h.UPF), and that means there are two species.

The next step is the scf calculation, I used this input:

&control
calculation='scf',
prefix='kao',
restart_mode='from_scratch',
pseudo_dir = "./",
outdir='./outdir/',
/
&system
ibrav= 0, nat= 34, ntyp= 5,
ecutwfc = 50
nbnd=150
occupations='smearing',
tot_charge=1
smearing='gauss',
degauss=0.01,
input_dft='PBE',
nspin = 2,
!starting_magnetization(1)=1.0,
starting_magnetization(2)=1.0,
tot_magnetization=0,
/
&ELECTRONS
/
CELL_PARAMETERS (angstrom)
ATOMIC_SPECIES
Al 26.9815 Al.UPF
Alh 26.9815 Al-h.UPF
Si 28.0860 Si.wc.EFG.UPF
O 15.9994 O.wc.EFG.UPF
H 1.00797 H.wc.EFG.UPF

You have to pay attention to the system's charge and the spin if is 
necessary. Finally you can do the xspectra calculation using the xiabs=2 
(because is the absorbing specie's position in the scf input). I'll let 
you this tutorial that you can find on internet 
(https://indico.ictp.it/event/a11191/session/17/contribution/9/material/0/0.pdf). 
If you need something else you can write to me 
(ivanp at cetmic.unlp.edu.ar)

Best wishes!

Polcowñuk Ivan

Links:
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