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

Questions on EXAFS
by Rajasekaran S 08 Jul '08

08 Jul '08

I have a couple of questions on the use of EXAFS: 1. How sensitive is EXAFS/XANES in determining ~ couple of ppm (up to 100ppm) of halogen content in solid content? 2. Also, are there lab-scale EXAFS/XANES equipments available towards this? Anyone working on lab-scale equipments? Thanks Raja

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reply to: RMULTIPLIER-Card (edge shifts/bond lengths)
by grant bunker 05 Jul '08

05 Jul '08

RE the effect of bond length on edges: this physical effect is normal and has been known for many decades. Although the XANES is a composite of mu_zero, single scattering, and multiple scattering, there is an underlying simple effect of bond length. Broad features on K-edges (which are dominated by mu_zero and single scattering) shift approximately as delta E ~ k^2 ~ 1/r^2, where r is the average nearest neighbor bond length, simply from the phase advance in the single scattering component. The phases of the higher frequency oscillations from multiple scattering advance more rapidly when the bond length is increased. L edges are a bit different because there are often bound states near the fermi level that have to be accounted for. I studied this in my thesis quite a while ago (gb thesis 1984) in the pre-FEFF era. Theoretically, by freezing the charge densities of the atoms, changing the bond lengths (and other geometrical parameters), and then calculating the XANES in both single scattering and multiple scattering approximations shows that it is primarily a geometrical effect, for the reason I outlined above. It also is in accord with experiment as I showed with Mn oxides. A basic introduction can be found here: http://gbxafs.iit.edu/training/XANES_intro.pdf grant bunker On Jun 23, 2008, at 9:34 AM, ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. RMULTIPLIER-Card (s440697(a)stud.uni-goettingen.de) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 23 Jun 2008 16:33:50 +0200 (CEST) > From: s440697(a)stud.uni-goettingen.de > Subject: [Ifeffit] RMULTIPLIER-Card > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: > <53054.134.76.41.165.1214231630.squirrel(a)webmail.stud.uni-goettingen.de > > > > Content-Type: text/plain; charset="iso-8859-1" > > Hi, > I have a question concerning the RMULTIPLIER-Card in XANES- > Calculations. I > made some calculations with different rmult values (1.00, 1.01, 1.05, > 1.10) and found a shift of the absorption-edge or rather the slope > of the > peak. I attached the diagram of this calculation (Sulfur-K-edge of > gypsum). > > My question is, what could be a physical reason for this behaviour? > With > this Parameter one change the interatomic disctances. Hence the > interference phenomena and the curve progression should be change, > too. Is > this right? > > > > Thanks for your help. > > Have a nice day, > Eckhard > > PS: the same behaviour occurs in a inverse sense for rmult < 1 > > --------------------------------- > Eckhard Bosman > e.bosman(a)stud.uni-goettingen.de > +49 (0)551-39-14441 > Raum: E0.104 > Institut f?r R?ntgenphysik > Friedrich-Hund-Platz 1 > 37077 G?ttingen > Germany >

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Re: [Ifeffit] Ifeffit Digest, Vol 64, Issue 12
by joshua jason kas 24 Jun '08

24 Jun '08

Hi Eckhard, You are right that the curves change because of quantum interference due to scattering of the photoelectron with it's neighbors. Also the edge can shift because you are performing an expansion of the system which will change the potentials, DOS, and fermi level. Cheers, Josh Kas On Mon, 23 Jun 2008, ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. RMULTIPLIER-Card (s440697(a)stud.uni-goettingen.de) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 23 Jun 2008 16:33:50 +0200 (CEST) > From: s440697(a)stud.uni-goettingen.de > Subject: [Ifeffit] RMULTIPLIER-Card > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: > <53054.134.76.41.165.1214231630.squirrel(a)webmail.stud.uni-goettingen.de> > > Content-Type: text/plain; charset="iso-8859-1" > > Hi, > I have a question concerning the RMULTIPLIER-Card in XANES-Calculations. I > made some calculations with different rmult values (1.00, 1.01, 1.05, > 1.10) and found a shift of the absorption-edge or rather the slope of the > peak. I attached the diagram of this calculation (Sulfur-K-edge of > gypsum). > > My question is, what could be a physical reason for this behaviour? With > this Parameter one change the interatomic disctances. Hence the > interference phenomena and the curve progression should be change, too. Is > this right? > > > > Thanks for your help. > > Have a nice day, > Eckhard > > PS: the same behaviour occurs in a inverse sense for rmult < 1 > > --------------------------------- > Eckhard Bosman > e.bosman(a)stud.uni-goettingen.de > +49 (0)551-39-14441 > Raum: E0.104 > Institut f?r R?ntgenphysik > Friedrich-Hund-Platz 1 > 37077 G?ttingen > Germany >

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RMULTIPLIER-Card
by s440697＠stud.uni-goettingen.de 23 Jun '08

23 Jun '08

Hi, I have a question concerning the RMULTIPLIER-Card in XANES-Calculations. I made some calculations with different rmult values (1.00, 1.01, 1.05, 1.10) and found a shift of the absorption-edge or rather the slope of the peak. I attached the diagram of this calculation (Sulfur-K-edge of gypsum). My question is, what could be a physical reason for this behaviour? With this Parameter one change the interatomic disctances. Hence the interference phenomena and the curve progression should be change, too. Is this right? Thanks for your help. Have a nice day, Eckhard PS: the same behaviour occurs in a inverse sense for rmult < 1 --------------------------------- Eckhard Bosman e.bosman(a)stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut für Röntgenphysik Friedrich-Hund-Platz 1 37077 Göttingen Germany

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Re: [Ifeffit] FMS + SCF Card
by joshua jason kas 19 Jun '08

19 Jun '08

> Hello, > I have some questions concerning the FMS and SCF Card in XANES-Calculations. > > I have always used the same value for lfms1 (SCF-Card) and lfms2 > (FMS-Card). Does it make sense to use different values in the same > feff.inp (for example lfms1 = 0 and lfms2 = 1)? I don't think so. > > There is the lfms2 parameter in the FMS-Card and the description in the > FEFF manual for lfms2 = 0 (appropriate for solids): "With the default > value of 0, the FMS is calculated for a cluster of size rfms around each > representative unique potential." My question is, what does it mean "each > representative unique potential"? Every potential, which is defined in the > POTENTIAL Card? I.e. with 4 potentials in the POTENTIAL Card, the FMS is > done for each of these 4 potentials? Or does it mean, the FMS is done for > really every potential of every atom? Hi Eckhard, The SCF with lfms1 = 0, works in the following manner. 1) Representative atoms are chosen for each potential type defined in the POTENTIAL card. These are chosen to be the closest atoms of that type to the absorbing atom. 2) FMS is performed for each representative atom (including the absorber) with FMS radius measured from that representative atom. So, to answer your questions, 1) lfms2 does not do anything unless you set the second value of the PRINT card to 3 or greater, and then it only changes the way that the Mulliken counts and the output in ratio.dat are calculated, not xmu.dat (the final spectrum). 2) With 4 potentials in the POTENTIAL Card, the FMS is done for each of these 4 potentials NOT for each atom in the cluster. The density of states is then calculated inside the norman radius centered about each of the representative atoms, and is assumed to be the same for all other atoms of that type. Cheers, Josh Kas > > Thanks for your help and time. > > sincerely yours, > Eckhard > > > > --------------------------------- > Eckhard Bosman > e.bosman(a)stud.uni-goettingen.de > +49 (0)551-39-14441 > Raum: E0.104 > Institut f?r R?ntgenphysik > Friedrich-Hund-Platz 1 > 37077 G?ttingen > Germany > > > > ------------------------------ > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > End of Ifeffit Digest, Vol 64, Issue 10 > *************************************** >

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FMS + SCF Card
by s440697＠stud.uni-goettingen.de 18 Jun '08

18 Jun '08

Hello, I have some questions concerning the FMS and SCF Card in XANES-Calculations. I have always used the same value for lfms1 (SCF-Card) and lfms2 (FMS-Card). Does it make sense to use different values in the same feff.inp (for example lfms1 = 0 and lfms2 = 1)? I don't think so. There is the lfms2 parameter in the FMS-Card and the description in the FEFF manual for lfms2 = 0 (appropriate for solids): "With the default value of 0, the FMS is calculated for a cluster of size rfms around each representative unique potential." My question is, what does it mean "each representative unique potential"? Every potential, which is defined in the POTENTIAL Card? I.e. with 4 potentials in the POTENTIAL Card, the FMS is done for each of these 4 potentials? Or does it mean, the FMS is done for really every potential of every atom? Thanks for your help and time. sincerely yours, Eckhard --------------------------------- Eckhard Bosman e.bosman(a)stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut für Röntgenphysik Friedrich-Hund-Platz 1 37077 Göttingen Germany

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Re: [Ifeffit] Fwd: Feff calc
by joshua jason kas 12 Jun '08

12 Jun '08

Hi Gemma, This error basically comes from the fact that you have two very different types of oxygen atoms in your system, but only one potential. In this case the oxygen potential and muffin tin radius is being defined by the oxygen that is bonded directly to the Rh atom. This gives a relatively large muffin tin radius which, when used at the other oxygen sites, overlaps too much with the carbon muffin tins. The way to fix this is to give the two types of oxygens different potentials, i.e. POTENTIALS * ipot Z element 0 45 Rh 1 17 Cl 2 6 C 3 8 O 4 8 O ATOMS 0.000000 0.000000 0.000000 0 Rh1 0.000000 1 0.066250 -1.715140 -0.175300 2 C1_1 1.725348 2 1.699390 0.099230 -0.398490 2 C2_1 1.748304 3 -0.109490 2.041000 0.145210 3 O3_1 2.049086 4 -2.233040 -0.277590 0.571930 1 Cl1_1 2.321773 5 0.063490 -2.904610 -0.348340 4 O1_1 2.926112 6 2.880780 0.195790 -0.586340 4 O2_1 2.946357 7 -3.609490 2.682000 -4.216430 3 O3_2 6.164400 8 -6.320060 0.195790 1.175470 3 O2_2 6.431425 9 -1.485940 5.000590 -4.643160 1 Cl1_2 6.983756 10 END The above input file runs, but I would be a bit concerned about the last three atoms in the list, since they so far away from everything else. Are they really supposed to be there? Cheers, Josh Kas On Sat, 7 Jun 2008, John J. Rehr wrote: > Hi Josh, > > Are you familiar with this error msg? If not, could you check it > out? It comes up fairly often. > > Thanks. > J. > > ---------- Forwarded message ---------- > Date: Thu, 5 Jun 2008 09:33:40 -0400 > From: Bruce Ravel <bravel(a)bnl.gov> > To: XAFS Analysis Using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov>, > Gemma Guilera <gguilera(a)cells.es> > Subject: [Ifeffit] Fwd: Feff calc > > > Hi Gemma, > > I don't know what that error message from Feff means either, so I am > forwarding this along to the Ifeffit mailing list in hopes that > someone else -- maybe someone from John's group -- can explain. > > If I had to guess, I would say that there was a problem constructing > the muffin tins either because the atom list is so short or because > the atoms are too far apart. The muffin tin algorithm does presume > that the atoms will not be separated by unphysically large distances, > as the last three atoms in your list are. > > It would seem that you are using some version of Feff8 -- is that > correct? It woul have been helpful had you identified the version of > Feff you are using and had you captured the screen output from Feff to > a file. It usually helps you receive the answer you are looking for > if you provide as much context as possible. > > B > > > > ---------- Forwarded Message ---------- > > Subject: Feff calc > Date: Thursday 05 June 2008 > From: "Gemma Guilera" <gguilera(a)cells.es> > To: bravel(a)anl.gov > > Dear Bruce, > > > I was trying to run a FEFF calculation (herein attached) and I got a message > telling me to ask you to INCREASE NOVP. > > To be honest, I don't know what is this and why it could not run (maybe > there is something wrong on the feff.inp file or maybe it is correct that I > need to increase such 'NOVP'), but here I am. > > I would be really grateful if you could give me a hand so I can continue > with my calculations. > > > > Thanks a lot and have a nice day, > > Gemma > > > > > * This feff6 input file was generated by Atoms 3.0.1 > * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 > > * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * > * total mu*x=1: 500.60 microns, unit edge step: 622.91 microns > * specific gravity = 0.620 > * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * > * Normalization correction: 0.00020 ang^2 > * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * > > * ----------------------------------------------------------------- > * The following crystallographic data were used: > * > * title [Rh(CO)2ClO] > * space = P 21/c > * a = 9.3680 b = 13.410 c = 18.2710 > * alpha = 90.0 beta = 100.840 gamma = 90.0 > * core = Rh1 edge = K > * atoms > * ! elem x y z tag occ > * Cl -0.04060 0.19680 0.13880 Cl1 1.00000 > * C 0.20930 0.30400 0.12200 C1 1.00000 > * C 0.38680 0.16870 0.12690 C2 1.00000 > * O 0.20900 0.39270 0.11250 O1 1.00000 > * O 0.51520 0.16150 0.12900 O2 1.00000 > * O 0.19020 0.02390 0.13770 O3 1.00000 > * Rh 0.20210 0.17610 0.13090 Rh1 1.00000 > * ----------------------------------------------------------------- > > > TITLE [Rh(CO)2ClO] > > * Rh K edge (23220.0 eV), second number is S0^2 > EDGE K > S02 1.0 > > * pot xsph fms paths genfmt ff2chi > CONTROL 1 1 1 1 1 1 > PRINT 1 0 0 0 0 3 > > *** ixc=0 means to use Hedin-Lundqvist > * ixc [ Vr Vi ] > EXCHANGE 0 > > * r_scf [ l_scf n_scf ca ] > SCF 4.0 1 > > > RMAX 7.0 > EXAFS > > > POTENTIALS > * ipot Z element > 0 45 Rh > 1 17 Cl > 2 6 C > 3 8 O > > > ATOMS * this list contains 10 atoms > * x y z ipot tag distance > 0.00000 0.00000 0.00000 0 Rh1 0.00000 > 0.06625 -1.71514 -0.17530 2 C1_1 1.72535 > 1.69939 0.09923 -0.39849 2 C2_1 1.74830 > -0.10949 2.04100 0.14521 3 O3_1 2.04909 > -2.23304 -0.27759 0.57193 1 Cl1_1 2.32177 > 0.06349 -2.90461 -0.34834 3 O1_1 2.92611 > 2.88078 0.19579 -0.58634 3 O2_1 2.94636 > -3.60949 2.68200 -4.21643 3 O3_2 6.16440 > -6.32006 0.19579 1.17547 3 O2_2 6.43142 > -1.48594 5.00059 -4.64316 1 Cl1_2 6.98376 > END > > > > > ------------------------------------------------------- > > -- > Bruce Ravel ------------------------------------ bravel(a)bnl.gov > > National Institute of Standards and Technology > Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 > Building 535A > Upton NY, 11973 > > My homepage: http://xafs.org/BruceRavel > EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/ > > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >

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RE Ifeffit Digest, Vol 64, Issue 4
by marie-helene.tuilier＠uha.fr 11 Jun '08

11 Jun '08

Subject : Re: Titanium Oxide reference spectra Hello Carlo If it is of use to you, I have Ti K-edge spectra of in Ti1-xAlxN films nitrides, with the typical evolution of the prepeak from cubic (octahedral) to hexagonal (tetrahedral) Ti environment. Marie-Hélène Tuilier Université de Haute Alsace, Laboratoire Mécanique, Matériaux et Procédés de Fabrication IUT de Mulhouse, 61 rue Albert Camus, F-68093 Mulhouse Cedex Tel : 33 (0)3 89 33 75 16 Fax : 33 (0)3 89 33 75 05 http://www.mmpf.uha.fr/ ifeffit-request(a)millenia.cars.aps.anl.gov Envoyé par : ifeffit-bounces(a)millenia.cars.aps.anl.gov 10/06/08 17:42 Veuillez répondre à ifeffit(a)millenia.cars.aps.anl.gov A ifeffit(a)millenia.cars.aps.anl.gov cc Objet Ifeffit Digest, Vol 64, Issue 4 Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. Titanium Oxide reference spectra (Carlo Segre) 2. Re: Titanium Oxide reference spectra (Bruce Ravel) 3. Re: Titanium Oxide reference spectra (Benjamin Marchetti) 4. Re: Titanium Oxide reference spectra (Scott Calvin) 5. Re: Titanium Oxide reference spectra (Benjamin Marchetti) ---------------------------------------------------------------------- Message: 1 Date: Tue, 10 Jun 2008 09:31:06 -0500 (CDT) From: Carlo Segre <segre(a)iit.edu> Subject: [Ifeffit] Titanium Oxide reference spectra To: IFEFFIT Mailing List <ifeffit(a)millenia.cars.aps.anl.gov> Message-ID: <alpine.DEB.1.10.0806100929490.11904(a)oxide.phys.iit.edu> Content-Type: TEXT/PLAIN; format=flowed; charset=US-ASCII Hi All: I am in need of various Ti-O reference spectra. Does anyone have any such available? Thanks, Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Special Projects, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org ------------------------------ Message: 2 Date: Tue, 10 Jun 2008 10:40:57 -0400 From: Bruce Ravel <bravel(a)bnl.gov> Subject: Re: [Ifeffit] Titanium Oxide reference spectra To: Carlo Segre <segre(a)iit.edu>, XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Message-ID: <200806101040.57281.bravel(a)bnl.gov> Content-Type: text/plain; charset="iso-8859-1" On Tuesday 10 June 2008 10:31:06 Carlo Segre wrote: > Hi All: > > I am in need of various Ti-O reference spectra. Does anyone have any such > available? Hey Carlo, I have various titante perovskites (Eu, Ba, Pb) if those help. B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/ ------------------------------ Message: 3 Date: Tue, 10 Jun 2008 16:52:30 +0200 From: Benjamin Marchetti <b.marchetti(a)ipc.uni-stuttgart.de> Subject: Re: [Ifeffit] Titanium Oxide reference spectra To: Bruce Ravel <bravel(a)bnl.gov>, XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Message-ID: <484E952E.4000602(a)ipc.uni-stuttgart.de> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Bruce Ravel wrote: > On Tuesday 10 June 2008 10:31:06 Carlo Segre wrote: > >> Hi All: >> >> I am in need of various Ti-O reference spectra. Does anyone have any such >> available? >> > > Hey Carlo, > > I have various titante perovskites (Eu, Ba, Pb) if those help. > > B > > > Hi I have Anatase and Rutil Spektra. benjamin -- Benjamin Marchetti Universit?t Stuttgart Institut f?r Physikalische Chemie Arbeitskreis Prof. Dr. H. Bertagnolli Pfaffenwaldring 55 70569 Stuttgart (Vaihingen) Telefon: (+49) 0711-685-64472 Fax: (+49) 0711-685-64443 E-Mail: b.marchetti(a)ipc.uni-stuttgart.de ------------------------------ Message: 4 Date: Tue, 10 Jun 2008 11:10:18 -0400 From: Scott Calvin <SCalvin(a)slc.edu> Subject: Re: [Ifeffit] Titanium Oxide reference spectra To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Cc: Scott Calvin <SCalvin(a)slc.edu> Message-ID: <FA824BA6-BADE-4E9D-BD21-7ECBB6B65F95(a)slc.edu> Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes I also have anatase, although I haven't looked at it yet, so I can't vouch for it. If Benjamin knows his is good, go that route, but if you'd like a confirming spectrum, let me know. --Scott Calvin Sarah Lawrence College On Jun 10, 2008, at 10:31 AM, Carlo Segre wrote: > > Hi All: > > I am in need of various Ti-O reference spectra. Does anyone have > any such > available? > > Thanks, > > Carlo ------------------------------ Message: 5 Date: Tue, 10 Jun 2008 17:41:26 +0200 From: Benjamin Marchetti <b.marchetti(a)ipc.uni-stuttgart.de> Subject: Re: [Ifeffit] Titanium Oxide reference spectra To: ifeffit(a)millenia.cars.aps.anl.gov Message-ID: <484EA0A6.5020001(a)ipc.uni-stuttgart.de> Content-Type: text/plain; charset="iso-8859-1" Sure ..... I used them for prepeak analysis, so the data should be fine. benjamin -- Benjamin Marchetti Universit?t Stuttgart Institut f?r Physikalische Chemie Arbeitskreis Prof. Dr. H. Bertagnolli Pfaffenwaldring 55 70569 Stuttgart (Vaihingen) Telefon: (+49) 0711-685-64472 Fax: (+49) 0711-685-64443 E-Mail: b.marchetti(a)ipc.uni-stuttgart.de

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(no subject)
by Rajasekaran S 11 Jun '08

11 Jun '08

Can you please remove me from the d-list? Thanks Raja

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calculation using FEFF stop after 4 SCF interactions
by valmor 11 Jun '08

11 Jun '08

Dear FEFF users, I´m trying to calculate the XANES spectra of PbZr0.65Ti0.35O3 cubic phase. I obtained the FEFF.inp file from atoms using the crystallographic data that I founded on the literature. After starting the FEFF program (FEFF version 8.2), the calculation stopped after 4 SFC interactions and I could not identify where is the problem. >Could anyone help me please to solve this problem? I´m sending my FEFF.inp >file in attach >Thank you in advance, Regards Valmor Valmor Roberto Mastelaro Grupo Crescimento de Cristais e Materiais Cerâmicos Instituto de Física de São Carlos Universidade de São Paulo São Carlos - São Paulo Brazil Tel: 55 16 3373-9828 Fax: 55 16 3373-9824 e-mail alternativo: vmastelaro(a)gmail.com No virus found in this outgoing message. Checked by AVG. Version: 7.5.524 / Virus Database: 270.2.0/1494 - Release Date: 6/10/2008 7:22 AM

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