[Pw_forum] core-hole states in PPs of GIPAW-UPF files.

[Jiayu Dai]

>Is this for XAS?
Yes, do you have any suggestions?



On Wed, Apr 14, 2010 at 4:00 AM, Jiayu Dai <daijiayu at nudt.edu.cn> wrote:

Dear users,

Recently, i am generating the PPs of Li with one core-hole in 1s state, for the usage of x-ray calculation. As a test, i firstly generated the GIPAW-UPF files of O according to the example:
http://www-int.impmc.upmc.fr/~software/gipaw/instructions.html, and modified it as following:

&input
title = 'O'
prefix = 'O'
zed = 8.0
rel = 1
rlderiv = 2.0
beta = 0.5
eminld = -4.0
emaxld = +4.0
deld = 0.02
nld = 3
config = '1s1 2s2 2p4 3s-1 3p-1 3d-1'
iswitch = 3
dft = 'PBE'
/
&inputp
pseudotype = 3
lloc = 2
file_pseudopw = 'O_pbe.UPF'
file_recon = 'O_pbe.recon'
lgipaw_reconstruction = .true.
tm = .true.
/
5
2S 1 0 2.00 0.00 1.40000000000 1.60000000000
2S 1 0 0.00 0.05 1.20000000000 1.60000000000
2P 2 1 4.00 0.00 1.40000000000 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100415/31247dc2/attachment.html>