September 2008 - Ifeffit - millenia.cars.aps.anl.gov

enrgy-axis-expansion
by Khalid, Syed 09 Sep '08

09 Sep '08

Is it possible in Athena to change the y-axis (energy scale) at two different energy points of an EXAFS scan? I have a Ni foil spectrum as a function of time. The edge can be set at 8333.0 eV, and I want to to assign higher energy to a known feature in the Ni scan. Syed Khalid 725D, National Synchrotron Light Source Brookhaven National Laboratory Upton, NY 11973 Ph: 631-344-7496 FAX: 631-344-3238 e-mail: khalid(a)bnl.gov

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Bugs in Athena under Windows
by Timna-Josua Kuehn 08 Sep '08

08 Sep '08

Hello, since the last two versions of Athena under Windows some serious bugs have appeared. Whenever I merge some datasets, Athena somehow breaks down afterwards. The window is still open, but I can not plot anything, nor do any other operation. The same happens when I try to align or convolute some spectrum. Thanks for checking this. Timna

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FW: enrgy-axis-expansion
by Khalid, Syed 08 Sep '08

08 Sep '08

-----Original Message----- From: Khalid, Syed Sent: Monday, September 08, 2008 12:21 PM To: 'ifeffit(a)millenia.cars.aps.anl.gov' Subject: enrgy-axis-expansion It is X-axis, sorry my typo. How to expand or shrink in an EXAFS spectrum, using Athena. Syed Khalid 725D, National Synchrotron Light Source Brookhaven National Laboratory Upton, NY 11973 Ph: 631-344-7496 FAX: 631-344-3238 e-mail: khalid(a)bnl.gov

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A problem with Athena
by NIRAWAT THAMMAJAK 08 Sep '08

08 Sep '08

Hello, May I ask a short question here. I don't know why now Athena cannot open any data files. It is said "you have not used any memory yet" in the bottom.* *I have tried to go back and used the older version (1.2.10), which once it used to work very well, and it started to have the same problem. I've heard about bug stuff in a former mailing list, but i don't know how to solve it. It would be very grateful if you could let me know a short solution for this. Please accept my appreciation for your kindly help. Best Regards, Nirawat. -- Nirawat Thammajak Research and Academic Division, National Synchrotron Research Center, PO Box 93, Nakhon Ratchasima 30000 Thailand. Tel. (+66) 044-217040 ext. 504 Fax (+66) 044-217047

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Re: [Ifeffit] lanthanides convergence
by Eugenio Otal 06 Sep '08

06 Sep '08

Dear Micah, I attach six xmu.dat files and its feff.inp files. The atoms range is from 230 to 488 atoms. The convergence for SCF is achieved but not for FMS, I have some more files with problem to converge the FMS, but the server is in back up process in this moment, I will post them ASAP if necessary. I found the core-hole broadening in xmu.dat, but which is a correct criteria to choose the broadening for the LDOS? Thanks in advance, euG Eugenio, Can you post some of your xmu.dat files generated with various cluster sizes? That might give a clue as to what is going on. > If I increase the broadening for the LDOS, the default is 0.1eV for > the one exported by Arthemis and 0.2eV is shown in the manual, the > last one is still small compared with 4.16 eV. Which is a good > criteria to choose it and where I can find the core hole broadening > value? > The core-hole broadening in eV is reported in the header of xmu.dat as Gam_ch. Here is the relevant line from one of my files: # Gam_ch=8.302E+00 H-L exch Vi= 2.000E+00 Vr= 0.000E+00 > I will quit the LDOS card to obtain results faster, but pot.bin > will be generated anyway (I will leave the CONTROL card option on), > if not, is it needed for another calculation? The calculations > (without the LDOS) and the spectra will be obtained like before? > You can compute pot.bin once and do subsequent calculations with CONTROL 0 1 1 1 1 1. This will cause FEFF to skip the potentials calculation and use the result (saved in pot.bin) of the previous run. There is no need to recalculate the potentials for each run in a convergence test unless you are converging parameters relevant to the potentials calculation. Best Wishes, Micah Prange 8<- - - - - - 8<- - - - - - 8<- - - - - - 8<- - - - - - Lic. Eugenio H. Otal E-mail: eotal(a)citefa.gov.ar eugenioh(a)gmail.com 8<- - - - - - 8<- - - - - - 8<- - - - - - 8<- - - - - -

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Re: [Ifeffit] lanthanides convergence
by Eugenio Otal 05 Sep '08

05 Sep '08

Hi Joshua, I can not find convergence on the absorption spectra. It is very hard to believe that 500 atoms is not enough to find a converged spectra. If I increase the broadening for the LDOS, the default is 0.1eV for the one exported by Arthemis and 0.2eV is shown in the manual, the last one is still small compared with 4.16 eV. Which is a good criteria to choose it and where I can find the core hole broadening value? I will quit the LDOS card to obtain results faster, but pot.bin will be generated anyway (I will leave the CONTROL card option on), if not, is it needed for another calculation? The calculations (without the LDOS) and the spectra will be obtained like before? I will implement the lanczos algorithm too and parameter nex to obtain faster results with a bigger number of atoms. Cheers, euG 8<- - - - - - 8<- - - - - - 8<- - - - - - 8<- - - - - - Lic. Eugenio H. Otal E-mail: eotal(a)citefa.gov.ar eugenioh(a)gmail.com 8<- - - - - - 8<- - - - - - 8<- - - - - - 8<- - - - - - Hi Eugenio, I have a question for you, When you say that convergence is not reached, do you mean convergence of the absoption spectrum or convergence of the LDOS? These are very different since the absorption has core-hole and self-energy broadening included. I noticed that you use 0.1 eV broadening for the LDOS, which is much smaller than the core hole broadening which is 4.16eV. Also, the calculation will be much quicker if you do not run LDOS since FEFF does the matrix inversion for each unique potential and energy when the LDOS card is present. Otherwise, the inversion is only done for the central atom potential at each energy. Cheers, Josh Kas > > Bruce, > > thanks for your answer, it is a great problem to increase the number of > atoms, huge CPU time is needed to finish a calculation. > > Here I pasted the header and the first lines of the atom list and attached > the whole file, if somebody could help me to reduce the calculation time I > will be grateful. > > Thanks in advance, euG > > * This feff8 input file was generated by Artemis 0.8.011 > * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 > > TITLE name: ZnO:Er 1 at no distortion d= 4.136 > TITLE formula: ZnO > TITLE sites: Zn1,O1 > TITLE refer1: wyckoff, vol 1, ch III, p 111 > TITLE refer2: > TITLE schoen: > TITLE notes1: > > * Er L3 edge energy = 8358.0 eV > EDGE L3 > S02 1.0 > > * pot xsph fms paths genfmt ff2chi > CONTROL 1 1 1 1 1 1 > PRINT 3 0 0 0 0 0 > > *** ixc=0 means to use Hedin-Lundqvist > * ixc [ Vr Vi ] > EXCHANGE 0 > > *** Radius of small cluster for > *** self-consistency calculation > *** A sphere including 2 shells is > *** a good choice > *** l_scf = 0 for a solid, 1 for a molecule > * r_scf [ l_scf n_scf ca ] > SCF 4.0 > > *** Upper limit of XANES calculation. > *** This *must* be uncommented to > *** make Feff calculate full multiple > *** scattering rather than a path expansion > * kmax [ delta_k delta_e ] > XANES 4.0 > > *** Radius of cluster for Full Multiple > *** Scattering calculation > *** l_fms = 0 for a solid, 1 for a molecule > * r_fms l_fms > FMS 5.00 0 > > *** Energy grid over which to calculate > *** DOS functions > * emin emax eimag > LDOS -30 20 0.1 > > *** for EXAFS: RMAX 12.0 and uncomment > *** the EXAFS card > RPATH 0.1 > *EXAFS 20 > > POTENTIALS > * ipot Z element l_scmt l_fms stoichiometry > 0 68 Er 3 3 0.001 > 1 30 Zn 2 2 2 > 2 8 O 1 1 2 > 3 68 Er 3 3 2 > > ATOMS * this list contains 902 atoms > * x y z ipot tag distance > 0.00000 0.00000 0.00000 0 Er 0.00000 0 > -0.93804 -1.62473 -0.49466 1 Zn1 1.94019 1 > 1.87611 0.00002 -0.49466 1 Zn1 1.94023 2 > -0.93804 1.62477 -0.49466 1 Zn1 1.94023 3 > -0.93804 -1.62473 1.30173 2 O1 2.28346 4 > 0.93804 1.62473 -1.30173 2 O1 2.28346 5 > 1.87611 0.00002 1.30173 2 O1 2.28348 6 > -0.93804 1.62477 1.30173 2 O1 2.28348 7 > -1.87611 -0.00002 -1.30173 2 O1 2.28348 8 > 0.93804 -1.62477 -1.30173 2 O1 2.28348 9 > 0.93804 1.62473 2.10879 1 Zn1 2.82253 12 > -1.87611 -0.00002 2.10879 1 Zn1 2.82255 13 > 0.93804 -1.62477 2.10879 1 Zn1 2.82255 14 > 0.93804 1.62473 -3.09811 1 Zn1 3.62187 21 > -1.87611 -0.00002 -3.09811 1 Zn1 3.62189 22 > 0.93804 -1.62477 -3.09811 1 Zn1 3.62189 23 > -3.75219 0.00002 -0.49466 1 Zn1 3.78466 24 > 1.87611 -3.24948 -0.49466 1 Zn1 3.78465 25 > 1.87611 3.24952 -0.49466 1 Zn1 3.78469 26 > -3.75219 0.00002 1.30173 2 O1 3.97158 27 > 1.87611 -3.24948 1.30173 2 O1 3.97158 28 > -1.87611 3.24948 -1.30173 2 O1 3.97158 29 > 3.75219 -0.00002 -1.30173 2 O1 3.97158 30 > 1.87611 3.24952 1.30173 2 O1 3.97161 31 > -1.87611 -3.24952 -1.30173 2 O1 3.97161 32 > 2.81415 1.62475 2.60345 3 Er 4.16380 33 > -1.87611 3.24948 2.10879 1 Zn1 4.30417 45 > 3.75219 -0.00002 2.10879 1 Zn1 4.30418 46 >

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chi(k) Athena bug?
by Olivier 04 Sep '08

04 Sep '08

Dear all, I recently performed FEFF calculations to model chi(k) spectra. The generated chi.dat files had chi(k) data starting at 1.4k. When importing the data (chi.dat) in Athena (version 0.8.056) using IFEFFIT 1.2.11 (XP OS), Athena was not able to interpolate the data from 0 to xk (x being the starting k value of the file, in my case 1.4). Thus Athena could only read the data in but no changes were visible in the plot window when changing parameters (e.g. k-weight, looking at the FT). The plot window just froze. Yet the echo and Ifeffit buffer indicated that the changes had been taken into account. I tried to uncheck the buffering and storing options in the plot window without success. In contrast, with the newest version of Artemis (i.e. 0.8.012, or previous versions of Athena, e.g. 0.8.054), I was able to read and play with any chi data. To look at the data in Athena 0.8.056 I simply added a 0-1.4k interval with a 0.05k grid and set chi(k) to 0 in this interval. Do you also experience this tiny Athena 0.8.056 (XP OS) bug? Or is there a workaround? Best regards, Oli ++++++++++++++++++++++++++++++++++++:-) Olivier Jacquat Soil Chemistry group Institut of Biogeochemistry and Pollutant Dynamics ETH Zürich Universitätstrasse 16, CHN F71 8092 Zürich-Switzerland Tel: +41 44 633 60 28 Fax: +41 44 633 11 18 Email: olivier.jacquat(a)env.ethz.ch

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Re: [Ifeffit] lanthanides convergence
by joshua jason kas 03 Sep '08

03 Sep '08

Hi Eugenio, I have a question for you, When you say that convergence is not reached, do you mean convergence of the absoption spectrum or convergence of the LDOS? These are very different since the absorption has core-hole and self-energy broadening included. I noticed that you use 0.1 eV broadening for the LDOS, which is much smaller than the core hole broadening which is 4.16eV. Also, the calculation will be much quicker if you do not run LDOS since FEFF does the matrix inversion for each unique potential and energy when the LDOS card is present. Otherwise, the inversion is only done for the central atom potential at each energy. Cheers, Josh Kas > > Bruce, > > thanks for your answer, it is a great problem to increase the number of > atoms, huge CPU time is needed to finish a calculation. > > Here I pasted the header and the first lines of the atom list and attached > the whole file, if somebody could help me to reduce the calculation time I > will be grateful. > > Thanks in advance, euG > > * This feff8 input file was generated by Artemis 0.8.011 > * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 > > TITLE name: ZnO:Er 1 at no distortion d= 4.136 > TITLE formula: ZnO > TITLE sites: Zn1,O1 > TITLE refer1: wyckoff, vol 1, ch III, p 111 > TITLE refer2: > TITLE schoen: > TITLE notes1: > > * Er L3 edge energy = 8358.0 eV > EDGE L3 > S02 1.0 > > * pot xsph fms paths genfmt ff2chi > CONTROL 1 1 1 1 1 1 > PRINT 3 0 0 0 0 0 > > *** ixc=0 means to use Hedin-Lundqvist > * ixc [ Vr Vi ] > EXCHANGE 0 > > *** Radius of small cluster for > *** self-consistency calculation > *** A sphere including 2 shells is > *** a good choice > *** l_scf = 0 for a solid, 1 for a molecule > * r_scf [ l_scf n_scf ca ] > SCF 4.0 > > *** Upper limit of XANES calculation. > *** This *must* be uncommented to > *** make Feff calculate full multiple > *** scattering rather than a path expansion > * kmax [ delta_k delta_e ] > XANES 4.0 > > *** Radius of cluster for Full Multiple > *** Scattering calculation > *** l_fms = 0 for a solid, 1 for a molecule > * r_fms l_fms > FMS 5.00 0 > > *** Energy grid over which to calculate > *** DOS functions > * emin emax eimag > LDOS -30 20 0.1 > > *** for EXAFS: RMAX 12.0 and uncomment > *** the EXAFS card > RPATH 0.1 > *EXAFS 20 > > POTENTIALS > * ipot Z element l_scmt l_fms stoichiometry > 0 68 Er 3 3 0.001 > 1 30 Zn 2 2 2 > 2 8 O 1 1 2 > 3 68 Er 3 3 2 > > ATOMS * this list contains 902 atoms > * x y z ipot tag distance > 0.00000 0.00000 0.00000 0 Er 0.00000 0 > -0.93804 -1.62473 -0.49466 1 Zn1 1.94019 1 > 1.87611 0.00002 -0.49466 1 Zn1 1.94023 2 > -0.93804 1.62477 -0.49466 1 Zn1 1.94023 3 > -0.93804 -1.62473 1.30173 2 O1 2.28346 4 > 0.93804 1.62473 -1.30173 2 O1 2.28346 5 > 1.87611 0.00002 1.30173 2 O1 2.28348 6 > -0.93804 1.62477 1.30173 2 O1 2.28348 7 > -1.87611 -0.00002 -1.30173 2 O1 2.28348 8 > 0.93804 -1.62477 -1.30173 2 O1 2.28348 9 > 0.93804 1.62473 2.10879 1 Zn1 2.82253 12 > -1.87611 -0.00002 2.10879 1 Zn1 2.82255 13 > 0.93804 -1.62477 2.10879 1 Zn1 2.82255 14 > 0.93804 1.62473 -3.09811 1 Zn1 3.62187 21 > -1.87611 -0.00002 -3.09811 1 Zn1 3.62189 22 > 0.93804 -1.62477 -3.09811 1 Zn1 3.62189 23 > -3.75219 0.00002 -0.49466 1 Zn1 3.78466 24 > 1.87611 -3.24948 -0.49466 1 Zn1 3.78465 25 > 1.87611 3.24952 -0.49466 1 Zn1 3.78469 26 > -3.75219 0.00002 1.30173 2 O1 3.97158 27 > 1.87611 -3.24948 1.30173 2 O1 3.97158 28 > -1.87611 3.24948 -1.30173 2 O1 3.97158 29 > 3.75219 -0.00002 -1.30173 2 O1 3.97158 30 > 1.87611 3.24952 1.30173 2 O1 3.97161 31 > -1.87611 -3.24952 -1.30173 2 O1 3.97161 32 > 2.81415 1.62475 2.60345 3 Er 4.16380 33 > -1.87611 3.24948 2.10879 1 Zn1 4.30417 45 > 3.75219 -0.00002 2.10879 1 Zn1 4.30418 46 >

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Re: [Ifeffit] Problem reproducing spectrum for Ti complex (Josh Kas)
by joshua jason kas 03 Sep '08

03 Sep '08

Hi Janine, I think that distortions could play a role here. When I shift the central Ti atom by 0.1 angstroms in plane (perpendicular to the Cl bonds) to break the planar symmetry, I get a clear double pre-edge peak. 0.1 angstroms may be a bit large but 0.05 is certainly not, since 0.003 angstroms**2 is a very reasonable value for sigma**2. You could also estimate the distortion if you have more information about the debye waller factors, or even better, you could perform a molecular dynamics simulation and do a configurational average of the XANES spectra from snapshots. Below is the feff.inp file that I used. You might want to play with shifting the Ti atom in different directions too. Cheers, Josh Kas TITLE TiPcCl2 molecule Geom1acc CONTROL 1 1 1 1 1 1 PRINT 5 0 0 0 0 0 FMS 9.0 1 *1 appropriate for molecules (wiki) MULTIPOLE 2 *Dipole and quadrupole EXCHANGE 0 0 0 0 *Dirac Hara, -1eV Fermi level shift, -3 broadening SCF 8.0 1 *includes second coordination shell XANES 6.0 0.03 0.001 AFOLP 1.2 CRITERION 0 0 RPATH 0.1 SIG2 0.005 * emin emax eimag * LDOS -20 20 0.2 POTENTIALS *absorbing atom is the Ti *ipot z tag 0 22 Ti 1 6 C 2 7 N 3 1 H 4 17 Cl ATOMS 0 0.1 0 0 0 -0.00040276 -2.1184 -0.28392 2 2.13734 -2.11835 0.00044201 -0.284329 2 2.13734 0.00049691 2.11839 -0.284036 2 2.13734 2.11844 -0.00045764 -0.283627 2 2.13734 -0.00040584 6.782e-05 2.45003 4 2.45003 0.00040523 -6.766e-05 -2.45005 4 2.45005 -1.14859 2.9207 -0.359915 1 3.159 -1.14983 -2.92023 -0.359755 1 3.159 -2.92016 1.14988 -0.36016 1 3.159 -2.92065 -1.14866 -0.360097 1 3.159 1.14871 -2.92072 -0.359374 1 3.159 1.14995 2.92021 -0.359534 1 3.159 2.92028 -1.1499 -0.359129 1 3.159 2.92077 1.14864 -0.359192 1 3.159 -2.49915 2.50027 -0.371632 2 3.5546 -2.50021 -2.49922 -0.371494 2 3.5546 2.49928 -2.50029 -0.370665 2 3.5546 2.50034 2.4992 -0.370803 2 3.5546 -0.692606 4.24003 -0.468777 1 4.32173 -0.694406 -4.23976 -0.468544 1 4.32173 -4.23967 0.694471 -0.469267 1 4.32173 -4.23997 -0.692696 -0.469229 1 4.32173 0.692761 -4.24006 -0.468314 1 4.32173 0.694562 4.23974 -0.468547 1 4.32173 4.23983 -0.694497 -0.467823 1 4.32173 4.24012 0.69267 -0.467862 1 4.32173 -1.42292 5.42169 -0.582346 1 5.63547 -1.42522 -5.42112 -0.582048 1 5.63547 -5.42101 1.4253 -0.582898 1 5.63547 -5.42161 -1.42303 -0.58282 1 5.63547 1.42311 -5.42172 -0.581576 1 5.63547 1.42541 5.42109 -0.581873 1 5.63547 5.4212 -1.42533 -0.581023 1 5.63547 5.42181 1.423 -0.581101 1 5.63547 -2.50314 5.41265 -0.586151 3 5.99217 -2.50544 -5.41162 -0.585854 3 5.99217 -5.41151 2.50552 -0.586554 3 5.99217 -5.41257 -2.50326 -0.586416 3 5.99217 2.50334 -5.41269 -0.585024 3 5.99217 2.50564 5.41159 -0.585321 3 5.99217 5.4117 -2.50555 -0.584622 3 5.99217 5.41277 2.50322 -0.584759 3 5.99217 -0.705001 6.62658 -0.692551 1 6.69987 -0.707815 -6.62632 -0.692187 1 6.69987 -6.62618 0.707911 -0.693369 1 6.69987 -6.62648 -0.705135 -0.69333 1 6.69987 0.70523 -6.62662 -0.691953 1 6.69987 0.708044 6.62628 -0.692316 1 6.69987 6.62641 -0.707949 -0.691134 1 6.69987 6.62671 0.705096 -0.691173 1 6.69987 -1.23945 7.56123 -0.780998 3 7.70184 -1.24266 -7.56074 -0.780583 3 7.70184 -7.56059 1.24277 -0.781872 3 7.70184 -7.56112 -1.2396 -0.781804 3 7.70184 1.23971 -7.56127 -0.780172 3 7.70184 1.24292 7.5607 -0.780587 3 7.70184 7.56085 -1.24281 -0.779298 3 7.70184 7.56138 1.23956 -0.779366 3 7.70184 END On Thu, 28 Aug 2008, ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > 1. Problem reproducing spectrum for Ti complex (Janine GRATTAGE) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 28 Aug 2008 10:42:31 +0200 > From: Janine GRATTAGE <janine.grattage(a)esrf.fr> > Subject: [Ifeffit] Problem reproducing spectrum for Ti complex > To: Ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: <48B664F7.6010704(a)esrf.fr> > Content-Type: text/plain; charset="iso-8859-1" > > Dear IFEFFIT mailing list, > > I have been trying to reproduce the XANES spectrum of a titanium > compound (titanium phthalocyanine dichloride) using FEFF 8.4. The > overall shape is reproduced reasonably well, but I wanted to ask the > mailing list users if they have any ideas as to how to improve the > details such as the pre-edge (to give two distinct peaks) and peak > positions over the absorption edge. > > I have attached a file showing the experimental spectrum, two FEFF input > files and the corresponding XMU output files. These two files have the > same atomic co-ordinates for the molecule, but one has 'standard' > broadening and the Fermi level has been shifted by -1eV (geom1) where > the other has reduced experimental broadening (-3) a shifted Fermi > level, and smaller step size (geom1acc). > > I have tried changing the geometry of the molecule by moving one or both > of the Cl atoms, and by trying a flat molecular geometry rather than the > 'umbrella' shape in the attached files, but the spectra attached are the > best match to experiment. Any help or suggestions on improvements would > be greatly appreciated. > > Best regards and thanks in advance, > > Janine Grattage > > -- > Dr Janine GRATTAGE > Postdoctoral Fellow, ID26 > European Synchrotron Radiation Facility (ESRF) > Sector 26, BP 220 > 6, rue Jules Horowitz, > 38043 Grenoble, Cedex 9, FRANCE > Tel: +33(0)4 38 88 19 30 > Email: janine.grattage(a)esrf.fr > >

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Re: [Ifeffit] lanthanides convergence
by hebhop＠u.washington.edu 02 Sep '08

02 Sep '08

Hi Eugenio, You can use the lanczos algorithm for the matrix inverse. This is specified by setting the fourth option to the FMS card to 2. FMS 5.0 0 2 Also, make sure that the number of energy points is not set too large, that is check the parameter nex in the code. Set it to 150 or so. I have a feeling that it is set to 400. These two things should reduce the time by a factor of 4 at least. Cheers, Josh Kas > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. Re: lanthanides convergence (Eugenio Otal) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 1 Sep 2008 23:58:55 -0300 > From: "Eugenio Otal" <eugenioh(a)gmail.com> > Subject: Re: [Ifeffit] lanthanides convergence > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: > <da22ad30809011958g484a5cfr750341645402fb74(a)mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Bruce, > > thanks for your answer, it is a great problem to increase the number of > atoms, huge CPU time is needed to finish a calculation. > > Here I pasted the header and the first lines of the atom list and attached > the whole file, if somebody could help me to reduce the calculation time I > will be grateful. > > Thanks in advance, euG > > * This feff8 input file was generated by Artemis 0.8.011 > * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 > > TITLE name: ZnO:Er 1 at no distortion d= 4.136 > TITLE formula: ZnO > TITLE sites: Zn1,O1 > TITLE refer1: wyckoff, vol 1, ch III, p 111 > TITLE refer2: > TITLE schoen: > TITLE notes1: > > * Er L3 edge energy = 8358.0 eV > EDGE L3 > S02 1.0 > > * pot xsph fms paths genfmt ff2chi > CONTROL 1 1 1 1 1 1 > PRINT 3 0 0 0 0 0 > > *** ixc=0 means to use Hedin-Lundqvist > * ixc [ Vr Vi ] > EXCHANGE 0 > > *** Radius of small cluster for > *** self-consistency calculation > *** A sphere including 2 shells is > *** a good choice > *** l_scf = 0 for a solid, 1 for a molecule > * r_scf [ l_scf n_scf ca ] > SCF 4.0 > > *** Upper limit of XANES calculation. > *** This *must* be uncommented to > *** make Feff calculate full multiple > *** scattering rather than a path expansion > * kmax [ delta_k delta_e ] > XANES 4.0 > > *** Radius of cluster for Full Multiple > *** Scattering calculation > *** l_fms = 0 for a solid, 1 for a molecule > * r_fms l_fms > FMS 5.00 0 > > *** Energy grid over which to calculate > *** DOS functions > * emin emax eimag > LDOS -30 20 0.1 > > *** for EXAFS: RMAX 12.0 and uncomment > *** the EXAFS card > RPATH 0.1 > *EXAFS 20 > > POTENTIALS > * ipot Z element l_scmt l_fms stoichiometry > 0 68 Er 3 3 0.001 > 1 30 Zn 2 2 2 > 2 8 O 1 1 2 > 3 68 Er 3 3 2 > > ATOMS * this list contains 902 atoms > * x y z ipot tag distance > 0.00000 0.00000 0.00000 0 Er 0.00000 0 > -0.93804 -1.62473 -0.49466 1 Zn1 1.94019 1 > 1.87611 0.00002 -0.49466 1 Zn1 1.94023 2 > -0.93804 1.62477 -0.49466 1 Zn1 1.94023 3 > -0.93804 -1.62473 1.30173 2 O1 2.28346 4 > 0.93804 1.62473 -1.30173 2 O1 2.28346 5 > 1.87611 0.00002 1.30173 2 O1 2.28348 6 > -0.93804 1.62477 1.30173 2 O1 2.28348 7 > -1.87611 -0.00002 -1.30173 2 O1 2.28348 8 > 0.93804 -1.62477 -1.30173 2 O1 2.28348 9 > 0.93804 1.62473 2.10879 1 Zn1 2.82253 12 > -1.87611 -0.00002 2.10879 1 Zn1 2.82255 13 > 0.93804 -1.62477 2.10879 1 Zn1 2.82255 14 > 0.93804 1.62473 -3.09811 1 Zn1 3.62187 21 > -1.87611 -0.00002 -3.09811 1 Zn1 3.62189 22 > 0.93804 -1.62477 -3.09811 1 Zn1 3.62189 23 > -3.75219 0.00002 -0.49466 1 Zn1 3.78466 24 > 1.87611 -3.24948 -0.49466 1 Zn1 3.78465 25 > 1.87611 3.24952 -0.49466 1 Zn1 3.78469 26 > -3.75219 0.00002 1.30173 2 O1 3.97158 27 > 1.87611 -3.24948 1.30173 2 O1 3.97158 28 > -1.87611 3.24948 -1.30173 2 O1 3.97158 29 > 3.75219 -0.00002 -1.30173 2 O1 3.97158 30 > 1.87611 3.24952 1.30173 2 O1 3.97161 31 > -1.87611 -3.24952 -1.30173 2 O1 3.97161 32 > 2.81415 1.62475 2.60345 3 Er 4.16380 33 > -1.87611 3.24948 2.10879 1 Zn1 4.30417 45 > 3.75219 -0.00002 2.10879 1 Zn1 4.30418 46 >

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