[QE-users] Core wavefunction(Lorenzo Paulatto)

[emin klc]

Dear Lorenzo,

Thank you for your email and suggestion.

The calculation flow for XAS with Xspexctra as follows:
Firstly, prepare the GIPAW Pseudopotential.
Secondly, extract the core wavefunction
Thirdly, prepare input file and run SCF
Finally, prepare input file and run Xspectra.

Considering the calculation flow, the problem (or unclear part) is to get
the core wavefunction.
As far as I understand, there are two ways to extract core wave functions:

One is to use "upf2plotcore.sh" script. (upf2plotcore.sh < Ga.PBE.PP.UPF >
Ga.wfc),  which is your suggestion. Am I correct?
If yes,
upf2plotcore.sh < Ga.PBE.PP.UPF(without core hole) > Ga.wfc
upf2plotcore.sh < Ga.PBE.PP.UPF(with core hole) > h_Ga.wfc.
which one is correct for spectroscopy.

The other is to extract from all electron (AE) wavefunction which also
includes core wave functions. So, can we use the second way to extract core
wavefunction?
If yes, why the output file by ld1.x does not include 1S core wfc
information using my input.
Your thoughts are welcomed.

Best regards,

Mehmet Emin Kilic, PhD
-----------------------------

Hello,
If you want to do spectroscopy with the xspectra code, it does not work
like that. You do not need an all-electron pseudopotential, but a pseudo
generated with a 1s1 core.

-- 
Lorenzo Paulatto

On Fri, 31 May 2019, 07:35 emin klc, <klcmemin at gmail.com
<https://lists.quantum-espresso.org/mailman/listinfo/users>> wrote:

>* Dear QE experts,
*>>* I have tried to generate a Ga Pseudopotentials for theoretical
*>* spectroscopy by ld1.x.
*>* Firstly, I need to have all electron (AE) wave functions including 1s 2s
*>* 2p 3s 3p core states and valence states.
*>* I'm having some troubles since the output file (ld1.wfc)  only gives 2s 2p
*>* 3s 3p as a core states except for 1s, but which is important for K edge
*>* spectroscopy.
*>* I include below my input file for generating all electron wave functions.
*>>* Could you say what is wrong with my input?
*>* -----------------------
*>* &input
*>*       title = 'Ga',
*>*       iswitch = 1,
*>*       rel = 1,
*>*       zed  = 31.0,
*>*       config = '[Ar] 4s2 4p1 3d10.0',
*>*       dft = 'PBE'
*>* ------------------------
*>>* Mehmet Emin Kilic, PhD
*>
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