'old','formatted',-1
21,'TiPO4.scfq', 'unknown','formatted',0
22,'TiPO4.rotlm', 'unknown','formatted',0
26,'TiPO4.weight', 'old','formatted',-1
29,'/mnt/dades_C/WIEN2k/TiPO4.tmp','SCRATCH','unformatted',9000
30,'TiPO4.qtltext','unknown','formatted',0
31,'TiPO4.qtlatom',
I analysed your problem. It has nothing to do with WIEN2k, but is much
more fundamental.
A Li-K edge is per se not a "real edge". It's energy is so low, that it
may overlap with many other excitations, they could be from Fe-3p (or
from other shallow core levels ), but of course also from
but nothing works.
Hope you could understand my message.
Thank you once again.
With warm regards,
Pranjal
-Original Message-
From: Wien On Behalf Of Peter Blaha
Sent: Friday, March 1, 2024 9:13 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Unable to see Li K edges in ELOSS file
13. Once the scf is converged, I do the following for the ELOSS
14. Edit .in1 file put the value of MAX L IN WF to 10 and set nbans to 200
15. x kgen
16. x lapw 1 -p
17. x lapw2 -fermi – p
18. Edit .inop file (set Emax for matrix elements = 10)
Probably nonsense. More important is Emin (-5.0),
jal
From: Wien On Behalf Of Peter Blaha
Sent: Friday, March 1, 2024 11:01 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Unable to see Li K edges in ELOSS file. Kindly guide.
You have to tell us exactly the steps you did to get the eloss spectra.
What do you mean by that ?
Howe
You have to tell us exactly the steps you did to get the eloss spectra.
What do you mean by that ?
However, despite multiple variations and calculations, I am unable to
see the K edge of Li (55 eV) in any of them. Could you kindly suggest
if there is something I need to do (read something
Dear All,
Hope you are doing well.
I am trying to simulate the eloss data for LiFePo4 and LiTi2(PO4)3.
However, despite multiple variations and calculations, I am unable to see the K
edge of Li (55 eV) in any of them. Could you kindly suggest if there is
something I need to do (read something
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