[Wien] virtual crystal approximation
Dear all, I want to do virtual crystal calculation. I change Fe's Z to 26.2. I also change case.inst to: Fe Ar 3 3, 2, 2.0 N 3, 2, 2.0 N 3, -3, 2.5 N 3, -3, 0.0 N 4, -1, 1.0 N 4, -1, 0.7 N I checked the Mail Archive. Someone said I also need change NE in case.in2. I do not know how to change it, and why I need change NE. I also do not know NE's means. Could you tell me. Thank you. Best, Qingping Meng ___ 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 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
[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] running problem
Dear Sir, I am running wien2k_11 on a machine of Dual Core AMD Opteron (tm) Processor 270 with operating system Debian-6.0.3-AMD64, fortran compiler: l_cprof_p_11.0.084 and math libraries: l_mkl_p_10.2.7.041. I install wien2k without any problem. But when I calculated TiC according to User's Guide. At first step has an error. It is: Commandline: x nn Program input is: 2 Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Core(TM) Duo processors and compatible Intel processors with supplemental Streaming SIMD Extensions 3 (SSSE3) instruction support. 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/qpmeng/Documents/WIEN2K/nn nn.def failed Could you tell my reason? Thank you. Best regard, Qingping Meng -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111202/8b8a4533/attachment.htm
[Wien] running problem
Dear Gavin Abo, I solve the problem. I change Compiler options, Linker Flags and R_LIB. They are now: O Compiler options: -FR -mp1 -msse3 -parallel -nowarn -prec-div -pad -align -DINTEL_VML -traceback -ip L Linker Flags: $(FOPT) -L/opt/intel/Compiler/11.1/064/mkl/lib/em64t -liomp5 -lpthread R R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthreads I can run TiC in my machine. Qingping From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Gavin Abo Sent: Friday, December 02, 2011 9:46 AM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] running problem This might be useful, check: http://software.intel.com/sites/products/documentation/studio/composer/en-us/2011/compiler_c/optaps/common/optaps_dsp_targ.htm That AMD processor uses -xSSE3, but the error seems to be complaining about optimizing with instruction set -xSSSE3. Typo in your set compiler flag, compiled on a different processor as Dr. Marks mentioned, or over optimization by -xHost (if so, maybe remove -x or force -xSSE3 or -xSSE2)? On 12/2/2011 8:32 AM, Laurence Marks wrote: For something like this you should first do a google on the relevant information provided, in this case This program was not built to run on the processor in your system You are running the code which has been compiled to work on an Intel core duo, on an AMD machine. Probably the code was compiled on computer A and you are trying to run it on computer B where A is Intel and B is AMD. If you remove some of the optimization flags (e.g. -x) you can compile for multiple platforms at some cost in speed and size. However, since I don't know how it was compiled (no information) this is about as far as I can go but you should be able to sort this out yourself. 2011/12/2 Meng, Qingping qmeng at bnl.gov mailto:qmeng at bnl.gov : Dear Sir, I am running wien2k_11 on a machine of Dual Core AMD Opteron (tm) Processor 270 with operating system Debian-6.0.3-AMD64, fortran compiler: l_cprof_p_11.0.084 and math libraries: l_mkl_p_10.2.7.041. I install wien2k without any problem. But when I calculated TiC according to User?s Guide. At first step has an error. It is: Commandline: x nn Program input is: 2 Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Core(TM) Duo processors and compatible Intel processors with supplemental Streaming SIMD Extensions 3 (SSSE3) instruction support. 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/qpmeng/Documents/WIEN2K/nn nn.def failed Could you tell my reason? Thank you. Best regard, Qingping Meng ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111202/f5a5a1b6/attachment.htm
