Re: [Wien] Unable to see Li K edges in ELOSS file. Kindly guide.
Dear Peter, Thanks for the reply. I would like to clarify some misunderstandings. There are two files for which I am doing the simulation, they are for LiFePo4 and LiTi2(PO4)3. (Note the addition of Ti in the second sample) The image I had shared was from Optics. I am discussing both the results below. For the optics results. - For LiFePO4, I do not see any Li edge structure. - For LiTi2(PO4)3, I do not see any Li edge structure. What I see is a new peak compared to LiFePO4 at around 35 eV whose shape is very close to the shape of Ti and not of Li. For the TELNES results. For both the files, I see an initial start of the Li K edge but it stops midway and the graph is incomplete (the graph is only from 0-15 eV, as 0 is the 55 eV, so effectively I get the results from 55-70 eV but I would like to get it till 100 eV). I tried to increase the energy range 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. Kindly guide. > 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), but probably the Li-1s eigenvalue is anyway at higher energy). > 19. x optic -p > 20. Edit .injoint file (emax set at 10.00) 21. x joint 22. x kram > (with the default values in .inkram) 23. Then I plot the eloss files. So the plot was from optics, not from telnes3 ? I saw a peak near 55 eV in that plot. This corresponds probably to the Li 1s--2p transition. Why do yu say you do not see anything at 55 eV ? Note, that absolute DFT energies are wrong, so the position of this peak will usually not coincide with experiment. As I said before, the shape is important. > > For the TELNES3 > 24. Edit .innes file (choose the atom as Li, edge K, n=1, l=0, edge > onset 55 ev, energy grid 0 – 100 eV in steps of 0.05 eV, rest I > leave it at their default values ) 25. .in1, same as step no 7 26. > x lapw1 27. x telnes3 28. x broadening 29. Plot and save What do you see there ?? > The image which you saw in larger mail, the extra peaks are due to Ti > in one of them. But no Li signature is found. Was the image from optics or telnes3 ? > 2. Even when I do the Telness of Li , I only get the details till 15 eV > (55+15). I would like to have it for more range from 55-100 eV for > example. I want to get a proper Li edge As I said before, you don't get absolute positions in Telnes. You can consider the 0 eV in the plot as 55 eV for the spectrum. So you need only the 15 eV or so. -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informació confidencial o protegida legalment i s’adreça exclusivament a la persona o entitat destinatària. Si no consteu com a destinatari final o no teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts que hi pugui haver. Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener información confidencial o legalmente protegida y está exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no está autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido por error, informe de ello al remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos que pueda contener. This email message and any attachments it carries may contain confidential or legally protected material and are intended solely for the individual or organization to whom they are addressed. If you are not the intended recipient of this message or the person responsible for processing it, then you are not authorized to read, save, modify, send, copy or disclose any part of it. If you have received the message by mistake, pl
Re: [Wien] Unable to see Li K edges in ELOSS file. Kindly guide.
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), but probably the Li-1s eigenvalue is anyway at higher energy). 19. x optic -p 20. Edit .injoint file (emax set at 10.00) 21. x joint 22. x kram (with the default values in .inkram) 23. Then I plot the eloss files. So the plot was from optics, not from telnes3 ? I saw a peak near 55 eV in that plot. This corresponds probably to the Li 1s--2p transition. Why do yu say you do not see anything at 55 eV ? Note, that absolute DFT energies are wrong, so the position of this peak will usually not coincide with experiment. As I said before, the shape is important. For the TELNES3 24. Edit .innes file (choose the atom as Li, edge K, n=1, l=0, edge onset 55 ev, energy grid 0 – 100 eV in steps of 0.05 eV, rest I leave it at their default values ) 25. .in1, same as step no 7 26. x lapw1 27. x telnes3 28. x broadening 29. Plot and save What do you see there ?? The image which you saw in larger mail, the extra peaks are due to Ti in one of them. But no Li signature is found. Was the image from optics or telnes3 ? 2. Even when I do the Telness of Li , I only get the details till 15 eV (55+15). I would like to have it for more range from 55-100 eV for example. I want to get a proper Li edge As I said before, you don't get absolute positions in Telnes. You can consider the 0 eV in the plot as 55 eV for the spectrum. So you need only the 15 eV or so. -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Unable to see Li K edges in ELOSS file. Kindly guide.
Dear Peter,
Thanks for the reply. I am explaining the steps I did. They are as follows.
1. x nn
2. x sgroup
3. Use struct-file generated by sgroup? (Usually NO, unless WARNINGS
appeared above) – No
4. x symmetry
5. Instgen_lapq (with no spin polarisation)
6. x lstart (PBE GGA - -10Ry charge localisation) - with this there is no
charge leakage.
7. Check LiFePO4.in1_st (Rkmax set at 8)
8. Prepare the input files
9. x kgen (1000 k points)
10. x dstart (checking gmax>gmin)
11. Person spin ploarised calc? (no)
12. Run scf in parallel mode (convergence criteria 0.0001 Ry) (I also edited
the number of machines 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)
19. x optic -p
20. Edit .injoint file (emax set at 10.00)
21. x joint
22. x kram (with the default values in .inkram)
23. Then I plot the eloss files.
For the TELNES3
24. Edit .innes file (choose the atom as Li, edge K, n=1, l=0, edge onset 55
ev, energy grid 0 – 100 eV in steps of 0.05 eV, rest I leave it at their
default values )
25. .in1, same as step no 7
26. x lapw1
27. x telnes3
28. x broadening
29. Plot and save
The image which you saw in larger mail, the extra peaks are due to Ti in one of
them. But no Li signature is found.
As instructed, I will check the literature (I had already checked and that is
why core hole process came to my mind). I will also check the mailing list to
find out how to do it.
It would be helpful if you could kindly comment on anything that I am missing
or doing wrong.
1. I tried with higher number of k points, played with the RK Max, Changed
the number of Bands, did the same on a supercell (after creating a vacancy).
But nothing worked.
1. Even when I do the Telness of Li , I only get the details till 15 eV
(55+15). I would like to have it for more range from 55-100 eV for example. I
want to get a proper Li edge
Another thing, for the TELNES, I am having issue when I do the SCF in parallel
mode (running QTL in parallel mode so: Undefined variable. 0.026u 0.024s
0:03.96 1.0% 0+0k 0+24io 0pf+0). But I think this is due to an older version
of Wien2k (found one thread in the email archive). For the time being, I reran
the scf in serial mode to see the results which I have mentioned just before
this paragraph.
Hope I could explain myself well. Please let me know if you need more
information.
Thank you. Looking forward to hearing from you.
With warm regards,
Pranjal
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 ?
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 about core hole excitation but have no
knowledge how to do it or if it is needed in this case).
In one of your larger mails, I could see a plot and also a significant
difference between the 2 compounds, so why don't you see the Li K-edge ???
(EELS and XAS calculations do not yield the absolute position of the edge (55
eV), but the shape and intensity of the near-edge region. The plot starts at
zero (which is set to your EF). Compare the shapes !
Yes, in insulating cases you should use a supercell with a core hole. This is a
bit tricky for Li, since the 1s state is treated as valence. It can be done
with a 2-window ("semicore") calculation. If I remember correctly, I described
this some time ago in the mailing list (search it).
PS: Read some wien2k papers with ELOSS spectra (even the UG has some references
...; lecture notes from previous workshops, ...
--
---
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
-
Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir
informació confidencial o protegida legalment i s’adreça exclusivament a la
persona o entitat destinatària. Si no consteu com a destinatari final o no
teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo,
modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu
rebut per error, informeu-ne el remitent i elimineu del sistema tant el
missatge com els fitxers adjunts que hi pugui haver.
Este mensaje, y los ficheros adjuntos que pueda in
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 ?
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 about core hole
excitation but have no knowledge how to do it or if it is needed in
this case).
In one of your larger mails, I could see a plot and also a significant
difference between the 2 compounds, so why don't you see the Li K-edge
??? (EELS and XAS calculations do not yield the absolute position of the
edge (55 eV), but the shape and intensity of the near-edge region. The
plot starts at zero (which is set to your EF). Compare the shapes !
Yes, in insulating cases you should use a supercell with a core hole.
This is a bit tricky for Li, since the 1s state is treated as valence.
It can be done with a 2-window ("semicore") calculation. If I remember
correctly, I described this some time ago in the mailing list (search it).
PS: Read some wien2k papers with ELOSS spectra (even the UG has some
references ...; lecture notes from previous workshops, ...
--
---
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
-
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SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Unable to see Li K edges in ELOSS file. Kindly guide.
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 about core hole excitation but have no knowledge how to do it or if it is needed in this case). I have attached the relevant files (couldnot upload eloss file due to size limitations of the email). The WIEN2K version I am using is 21 and I am now in the process of installing the latest version of 23.1 Thank you. Looking forward to your kind assistance. With warm regards, Pranjal Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informacio confidencial o protegida legalment i s’adreca exclusivament a la persona o entitat destinataria. Si no consteu com a destinatari final o no teniu l’encarrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts que hi pugui haver. Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener informacion confidencial o legalmente protegida y esta exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no esta autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido por error, informe de ello al remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos que pueda contener. This email message and any attachments it carries may contain confidential or legally protected material and are intended solely for the individual or organization to whom they are addressed. If you are not the intended recipient of this message or the person responsible for processing it, then you are not authorized to read, save, modify, send, copy or disclose any part of it. If you have received the message by mistake, please inform the sender of this and eliminate the message and any attachments it carries from your account. LiFePO4.struct Description: LiFePO4.struct LiTiPO4.struct Description: LiTiPO4.struct LiFePO4.dayfile Description: LiFePO4.dayfile LiTiPO4.dayfile Description: LiTiPO4.dayfile ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
