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Relative Mag. for L3 and L2 #13

Closed mmw0909 closed 1 month ago

mmw0909 commented 2 years ago

Hi , Thanks for developing this wonderful tool. I have a general question and am not sure if this is the right place to ask.

  1. Is there any way to simultaneously compute L3 and L2?
  2. If not, can I directly compare the intensity from the two calculations? In the documentation, it was mentioned that output intensity in eels.dat is in absolute scale, so I am assuming we can directly compare the results for L3 and L2 edge. However, the simulation gives a much weaker peak of Ti L2 in SrTiO3 compared to Ti L3, which is inconsistent with experimental data? Do you have any comments on this? Thanks a lot for your help.
jjkas commented 2 years ago

Hi Simon, You cannot simultaneously compute L2 and L3 with FEFF alone. You can however do this with Corvus, which is a python tool available for windows, mac, and linux. See https://github.com/times-software/corvus/releases/latest

Otherwise, the EELS is in absolute units, or if you are calculating XAS, you can add the ABSOLUTE keyword to print the output in absolute units. The L2 and L3 are calculated without any local field effects, so the L3 should be twice the size of the L2 for Ti L edges. Can you send some input and output, and I'll take a look? Cheers, Josh

On Thu, Feb 17, 2022 at 5:28 PM Simon @.***> wrote:

Hi , Thanks for developing this wonderful tool. I have a general question and am not sure if this is the right place to ask.

  1. Is there any way to simultaneously compute L3 and L2?
  2. If not, can I directly compare the intensity from the two calculations? In the documentation, it was mentioned that output intensity in eels.dat is in absolute scale, so I am assuming we can directly compare the results for L3 and L2 edge. However, the simulation gives a much weaker peak of Ti L3 in SrTiO3 compared to Ti L2, which is inconsistent with experimental data? Do you have any comments on this? Thanks a lot for your help.

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mmw0909 commented 2 years ago

Hi Josh,

Thanks so much for your reply. The input file is attached and L3/2 simulation are done with the same input except for EDGE. I am new to FEFF, if there is anything wrong, please correct me. The outputs and plot are also attached. An experimental EELS data for Ti in STO would give L2/3 edges with roughly same magnitude, which I assume is caused by the octahedral and/or valency. If I want to quantitively compare the L2/L3 intensity, is there any way I can simulate a more “realistic” data?

Regards,

Simon

times-software commented 2 years ago

Hi Simon, Sorry it has been a while. I will take a look at your input file, but I don't see the attachment. Can you send it again?

On Thu, Feb 17, 2022 at 8:12 PM Simon @.***> wrote:

Hi Josh,

Thanks so much for your reply. The input file is attached and L3/2 simulation are done with the same input except for EDGE. I am new to FEFF, if there is anything wrong, please correct me. The outputs and plot are also attached. An experimental EELS data for Ti in STO would give L2/3 edges with roughly same magnitude, which I assume is caused by the octahedral and/or valency. If I want to quantitively compare the L2/L3 intensity, is there any way I can simulate a more “realistic” data?

Regards,

Simon

From: jjkas @.> Date: Thursday, February 17, 2022 at 22:36 To: times-software/feff10 @.> Cc: Simon @.>, Author @.> Subject: Re: [times-software/feff10] Relative Mag. for L3 and L2 (Issue

13)

Hi Simon, You cannot simultaneously compute L2 and L3 with FEFF alone. You can however do this with Corvus, which is a python tool available for windows, mac, and linux. See https://github.com/times-software/corvus/releases/latest< https://urldefense.com/v3/__https:/github.com/times-software/corvus/releases/latest__;!!KGKeukY!jtLgYcr6XWVZJ-6-tdVkec1F4WB9xsAd6W6uEj7aCr7xAX7r88RsXYaVuN-Tu_g6C74$

Otherwise, the EELS is in absolute units, or if you are calculating XAS, you can add the ABSOLUTE keyword to print the output in absolute units. The L2 and L3 are calculated without any local field effects, so the L3 should be twice the size of the L2 for Ti L edges. Can you send some input and output, and I'll take a look? Cheers, Josh

On Thu, Feb 17, 2022 at 5:28 PM Simon @.***> wrote:

Hi , Thanks for developing this wonderful tool. I have a general question and am not sure if this is the right place to ask.

  1. Is there any way to simultaneously compute L3 and L2?
  2. If not, can I directly compare the intensity from the two calculations? In the documentation, it was mentioned that output intensity in eels.dat is in absolute scale, so I am assuming we can directly compare the results for L3 and L2 edge. However, the simulation gives a much weaker peak of Ti L3 in SrTiO3 compared to Ti L2, which is inconsistent with experimental data? Do you have any comments on this? Thanks a lot for your help.

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mmw0909 commented 2 years ago

Archive.zip Thanks for your reply, Josh. The files should be attached this time

jjkas commented 2 years ago

Hi Simon, It looks to me like your L2.dat and L3.dat are switched. When I run the L2 edge, I get exactly your L3.dat file, while running the L3 edge gives me your L2.dat file. You can check which edge ran by looking in the xmu.dat file where it will say "L2 shell" or "L3 shell" at the end of the 3rd line in the header. Cheers, Josh

On Mon, Mar 14, 2022 at 12:26 PM Simon @.***> wrote:

Archive.zip https://github.com/times-software/feff10/files/8247999/Archive.zip Thanks for your reply, Josh. The files should be attached this time

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