Re: [Wien] about EELS
Hi Qingping, the unbroadened eels is in the case.elnes file. The broadening is done in a separate step, by the program broadening. You can call it by typing x broadening. It uses the file case.inb. This file has an ugly input format, but the parameters are explained in the manual. The file is written automatically by the TELNES program. You can change the parameters, e.g. the spectrometer broadening (Gaussian). You can also change the lifetime (final state) broadening. Sometimes it is too aggressive and then it can be better to just turn it off. If you are using w2web, then there should be a button for broadening in the TELNES workflow page. The corehole lifetime broadening is taken from a table. The spectrometer broadening is taken from input (case.innes). The final state lifetime broadening is a guess. But you should not hesitate to change the parameters so that you best match your experiment. (After all, the true physics is to have energy-dependent broadening determined by the electron self-energy, and what we do in WIEN2k is only an approximation.) Please let me know if you need further help. Cheers, Kevin On Sun, Dec 7, 2014 at 6:29 PM, Meng, Qingping qm...@bnl.gov wrote: Dear Kevin, Thank you so much for your answer. Now I have another question. When I finished TELNES calculation, I need the data of broadening. Where can I find it? I only can find unbroadening data in case.elnes. Thank you. Best, Qingping *From:* wien-boun...@zeus.theochem.tuwien.ac.at [mailto: wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Kevin Jorissen *Sent:* Friday, December 05, 2014 6:17 AM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] about EELS Hi Qingping, looks like you have it mostly figured out already: 1/ These are all the same. 2/ That's correct. You'll find an estimate of the onset energy itself in case.outputelnes (or in case.outputc), but you often have to shift them a bit to align with the experiment anyway. Chemical shifts however are typically much more accurate than the absolute values of edge onsets. 3/ That's right. Cheers, Kevin On Fri, Dec 5, 2014 at 4:49 AM, Meng, Qingping qm...@bnl.gov wrote: Dear wien2k's users, I have some questions about calculated EELS. 1) why the title of x-coordinate in some EElS figures use Energy-loss, and sometimes use Energy above Fermi, or Energy above threshold? Are they different? 2) 0 point of x-coordinate is the value of edge onset? 3) if I want to calculate L2 L3 peak, I need input n=2, l=1 in input file. Thank you. Best wishes, Qingping ___ 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 ___ 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 ___ 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] about EELS
Hi Kevin, Thank you so much for your answer. I need the data after broadening calculation. I will plot figure myself. I do not know the name of output file after broadening. Could you tell me the file name. Thank you. Best wishes, Qingping From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen Sent: Monday, December 08, 2014 9:44 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] about EELS Hi Qingping, the unbroadened eels is in the case.elnes file. The broadening is done in a separate step, by the program broadening. You can call it by typing x broadening. It uses the file case.inb. This file has an ugly input format, but the parameters are explained in the manual. The file is written automatically by the TELNES program. You can change the parameters, e.g. the spectrometer broadening (Gaussian). You can also change the lifetime (final state) broadening. Sometimes it is too aggressive and then it can be better to just turn it off. If you are using w2web, then there should be a button for broadening in the TELNES workflow page. The corehole lifetime broadening is taken from a table. The spectrometer broadening is taken from input (case.innes). The final state lifetime broadening is a guess. But you should not hesitate to change the parameters so that you best match your experiment. (After all, the true physics is to have energy-dependent broadening determined by the electron self-energy, and what we do in WIEN2k is only an approximation.) Please let me know if you need further help. Cheers, Kevin On Sun, Dec 7, 2014 at 6:29 PM, Meng, Qingping qm...@bnl.govmailto:qm...@bnl.gov wrote: Dear Kevin, Thank you so much for your answer. Now I have another question. When I finished TELNES calculation, I need the data of broadening. Where can I find it? I only can find unbroadening data in case.elnes. Thank you. Best, Qingping From: wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen Sent: Friday, December 05, 2014 6:17 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] about EELS Hi Qingping, looks like you have it mostly figured out already: 1/ These are all the same. 2/ That's correct. You'll find an estimate of the onset energy itself in case.outputelnes (or in case.outputc), but you often have to shift them a bit to align with the experiment anyway. Chemical shifts however are typically much more accurate than the absolute values of edge onsets. 3/ That's right. Cheers, Kevin On Fri, Dec 5, 2014 at 4:49 AM, Meng, Qingping qm...@bnl.govmailto:qm...@bnl.gov wrote: Dear wien2k's users, I have some questions about calculated EELS. 1) why the title of x-coordinate in some EElS figures use Energy-loss, and sometimes use Energy above Fermi, or Energy above threshold? Are they different? 2) 0 point of x-coordinate is the value of edge onset? 3) if I want to calculate L2 L3 peak, I need input n=2, l=1 in input file. Thank you. Best wishes, Qingping ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto: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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto: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 ___ 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] about EELS
Hi Qingping, I believe it's called case.broadspec. Does that file exist? I've changed the names of some files in the new code version I'm preparing. Cheers, Kevin On Mon, Dec 8, 2014 at 3:53 PM, Meng, Qingping qm...@bnl.gov wrote: Hi Kevin, Thank you so much for your answer. I need the data after broadening calculation. I will plot figure myself. I do not know the name of output file after broadening. Could you tell me the file name. Thank you. Best wishes, Qingping *From:* wien-boun...@zeus.theochem.tuwien.ac.at [mailto: wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Kevin Jorissen *Sent:* Monday, December 08, 2014 9:44 AM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] about EELS Hi Qingping, the unbroadened eels is in the case.elnes file. The broadening is done in a separate step, by the program broadening. You can call it by typing x broadening. It uses the file case.inb. This file has an ugly input format, but the parameters are explained in the manual. The file is written automatically by the TELNES program. You can change the parameters, e.g. the spectrometer broadening (Gaussian). You can also change the lifetime (final state) broadening. Sometimes it is too aggressive and then it can be better to just turn it off. If you are using w2web, then there should be a button for broadening in the TELNES workflow page. The corehole lifetime broadening is taken from a table. The spectrometer broadening is taken from input (case.innes). The final state lifetime broadening is a guess. But you should not hesitate to change the parameters so that you best match your experiment. (After all, the true physics is to have energy-dependent broadening determined by the electron self-energy, and what we do in WIEN2k is only an approximation.) Please let me know if you need further help. Cheers, Kevin On Sun, Dec 7, 2014 at 6:29 PM, Meng, Qingping qm...@bnl.gov wrote: Dear Kevin, Thank you so much for your answer. Now I have another question. When I finished TELNES calculation, I need the data of broadening. Where can I find it? I only can find unbroadening data in case.elnes. Thank you. Best, Qingping *From:* wien-boun...@zeus.theochem.tuwien.ac.at [mailto: wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Kevin Jorissen *Sent:* Friday, December 05, 2014 6:17 AM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] about EELS Hi Qingping, looks like you have it mostly figured out already: 1/ These are all the same. 2/ That's correct. You'll find an estimate of the onset energy itself in case.outputelnes (or in case.outputc), but you often have to shift them a bit to align with the experiment anyway. Chemical shifts however are typically much more accurate than the absolute values of edge onsets. 3/ That's right. Cheers, Kevin On Fri, Dec 5, 2014 at 4:49 AM, Meng, Qingping qm...@bnl.gov wrote: Dear wien2k's users, I have some questions about calculated EELS. 1) why the title of x-coordinate in some EElS figures use Energy-loss, and sometimes use Energy above Fermi, or Energy above threshold? Are they different? 2) 0 point of x-coordinate is the value of edge onset? 3) if I want to calculate L2 L3 peak, I need input n=2, l=1 in input file. Thank you. Best wishes, Qingping ___ 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 ___ 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 ___ 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 ___ 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] about EELS
Hi Kevin, Thank you so much. I found case.broadspec file. Best wishes, Qingping From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen Sent: Monday, December 08, 2014 9:57 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] about EELS Hi Qingping, I believe it's called case.broadspec. Does that file exist? I've changed the names of some files in the new code version I'm preparing. Cheers, Kevin On Mon, Dec 8, 2014 at 3:53 PM, Meng, Qingping qm...@bnl.govmailto:qm...@bnl.gov wrote: Hi Kevin, Thank you so much for your answer. I need the data after broadening calculation. I will plot figure myself. I do not know the name of output file after broadening. Could you tell me the file name. Thank you. Best wishes, Qingping From: wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen Sent: Monday, December 08, 2014 9:44 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] about EELS Hi Qingping, the unbroadened eels is in the case.elnes file. The broadening is done in a separate step, by the program broadening. You can call it by typing x broadening. It uses the file case.inb. This file has an ugly input format, but the parameters are explained in the manual. The file is written automatically by the TELNES program. You can change the parameters, e.g. the spectrometer broadening (Gaussian). You can also change the lifetime (final state) broadening. Sometimes it is too aggressive and then it can be better to just turn it off. If you are using w2web, then there should be a button for broadening in the TELNES workflow page. The corehole lifetime broadening is taken from a table. The spectrometer broadening is taken from input (case.innes). The final state lifetime broadening is a guess. But you should not hesitate to change the parameters so that you best match your experiment. (After all, the true physics is to have energy-dependent broadening determined by the electron self-energy, and what we do in WIEN2k is only an approximation.) Please let me know if you need further help. Cheers, Kevin On Sun, Dec 7, 2014 at 6:29 PM, Meng, Qingping qm...@bnl.govmailto:qm...@bnl.gov wrote: Dear Kevin, Thank you so much for your answer. Now I have another question. When I finished TELNES calculation, I need the data of broadening. Where can I find it? I only can find unbroadening data in case.elnes. Thank you. Best, Qingping From: wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen Sent: Friday, December 05, 2014 6:17 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] about EELS Hi Qingping, looks like you have it mostly figured out already: 1/ These are all the same. 2/ That's correct. You'll find an estimate of the onset energy itself in case.outputelnes (or in case.outputc), but you often have to shift them a bit to align with the experiment anyway. Chemical shifts however are typically much more accurate than the absolute values of edge onsets. 3/ That's right. Cheers, Kevin On Fri, Dec 5, 2014 at 4:49 AM, Meng, Qingping qm...@bnl.govmailto:qm...@bnl.gov wrote: Dear wien2k's users, I have some questions about calculated EELS. 1) why the title of x-coordinate in some EElS figures use Energy-loss, and sometimes use Energy above Fermi, or Energy above threshold? Are they different? 2) 0 point of x-coordinate is the value of edge onset? 3) if I want to calculate L2 L3 peak, I need input n=2, l=1 in input file. Thank you. Best wishes, Qingping ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto: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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto: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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto: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 ___ 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] about EELS
Dear Kevin, Thank you so much for your answer. Now I have another question. When I finished TELNES calculation, I need the data of broadening. Where can I find it? I only can find unbroadening data in case.elnes. Thank you. Best, Qingping From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen Sent: Friday, December 05, 2014 6:17 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] about EELS Hi Qingping, looks like you have it mostly figured out already: 1/ These are all the same. 2/ That's correct. You'll find an estimate of the onset energy itself in case.outputelnes (or in case.outputc), but you often have to shift them a bit to align with the experiment anyway. Chemical shifts however are typically much more accurate than the absolute values of edge onsets. 3/ That's right. Cheers, Kevin On Fri, Dec 5, 2014 at 4:49 AM, Meng, Qingping qm...@bnl.govmailto:qm...@bnl.gov wrote: Dear wien2k's users, I have some questions about calculated EELS. 1) why the title of x-coordinate in some EElS figures use Energy-loss, and sometimes use Energy above Fermi, or Energy above threshold? Are they different? 2) 0 point of x-coordinate is the value of edge onset? 3) if I want to calculate L2 L3 peak, I need input n=2, l=1 in input file. Thank you. Best wishes, Qingping ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto: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 ___ 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] about EELS
Hi Qingping, looks like you have it mostly figured out already: 1/ These are all the same. 2/ That's correct. You'll find an estimate of the onset energy itself in case.outputelnes (or in case.outputc), but you often have to shift them a bit to align with the experiment anyway. Chemical shifts however are typically much more accurate than the absolute values of edge onsets. 3/ That's right. Cheers, Kevin On Fri, Dec 5, 2014 at 4:49 AM, Meng, Qingping qm...@bnl.gov wrote: Dear wien2k's users, I have some questions about calculated EELS. 1) why the title of x-coordinate in some EElS figures use Energy-loss, and sometimes use Energy above Fermi, or Energy above threshold? Are they different? 2) 0 point of x-coordinate is the value of edge onset? 3) if I want to calculate L2 L3 peak, I need input n=2, l=1 in input file. Thank you. Best wishes, Qingping ___ 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 ___ 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
[Wien] about EELS
Dear wien2k's users, I have some questions about calculated EELS. 1) why the title of x-coordinate in some EElS figures use Energy-loss, and sometimes use Energy above Fermi, or Energy above threshold? Are they different? 2) 0 point of x-coordinate is the value of edge onset? 3) if I want to calculate L2 L3 peak, I need input n=2, l=1 in input file. Thank you. Best wishes, Qingping ___ 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
[Wien] About EELS calculate
Dear Peter: Thank for your help! but where can I find the NiO example? By the way, how can I claculate the electron charge distribution in a unit cell as a functionod z?(how ro integrated over the xy-plane?) * Pengfei GUAN International Frontier Center for Advanced Materials Institute for Materials Research Tohoku University 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan Tel: +81-22-215-2139 Fax: +81-22-215-2194 Email: pf.guan at imr.tohoku.ac.jp *
[Wien] About EELS calculate
http://www.wien2k.at/events/ws2008/talks/Exercises_08.pdf or in $WIENROOT/example_struct_files/coo.struct pf.guan at imr.tohoku.ac.jp schrieb: Dear Peter: Thank for your help! but where can I find the NiO example? By the way, how can I claculate the electron charge distribution in a unit cell as a functionod z?(how ro integrated over the xy-plane?) Numerically by your own integration of charge densities in planes calculated by lapw5. Beware of large numerical errors ! * Pengfei GUAN International Frontier Center for Advanced Materials Institute for Materials Research Tohoku University 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan Tel: +81-22-215-2139 Fax: +81-22-215-2194 Email: pf.guan at imr.tohoku.ac.jp * ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
