RE: [Ifeffit] Fitting Commercial Molybdenum Disulfide
-----Original Message----- From: dmc@pdx.edu [mailto:dmc@pdx.edu] Sent: Thursday, November 04, 2004 10:19 AM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Fitting Commercial Molybdenum Disulfide
Hi List,
Here's my most recent data. I was able to look at the individual paths and changed my R-range to 2-4.5 angstroms on the first set of data, I set the second set of data to the same range, although 4 works better as a maximum for that set. The k-range on the second range had to be truncated though.
Six paths are used for each fit, same parameters, except for amp (0.7 for one ~0.8 for the other). The seperate data sets still have a few
Hi Dan, Sigma2 can not be negative. It is the mean square displacement of the half path length. You can force it to be positive by using abs(ss) on the definition page for each path in the fit. Shelly parameters
that are outside of the error bars of the other (ss2,ss3,ss4,alpha, alpha2,alpha5). What can I do to get these beamlines to agree?
delr_# define alpha# * reff all other parameters guessed. ss for each path, only one e0 for all
Thanks for the help, Dan
First Data set -- Full k-range works best, Full range used for fit. Project title : Fitting merge 10_15_04.chi
Guess parameters +/- uncertainties (initial guess): e0 = 0.8686930 +/- 1.1038290 (guessed as 0.868694 (1.103841)) ss = 0.0041150 +/- 0.0004990 (guessed as 0.004115 (0.000499)) ss2 = 0.0044360 +/- 0.0004450 (guessed as 0.004436 (0.000445)) ss3 = 0.0243560 +/- 0.0201400 (guessed as 0.024368 (0.020159)) ss4 = -0.0065470 +/- 0.0047820 (guessed as -0.006545 (0.004786)) ss5 = -0.0016100 +/- 0.0050490 (guessed as -0.001611 (0.005047)) ss6 = 0.0059980 +/- 0.0139390 (guessed as 0.005996 (0.013935)) alpha = -0.0011360 +/- 0.0029380 (guessed as -0.001136 (0.002938)) alpha2 = 0.0071480 +/- 0.0019780 (guessed as 0.007148 (0.001978)) alpha3 = -0.0060900 +/- 0.0273580 (guessed as -0.006078 (0.027378)) alpha4 = -0.0198570 +/- 0.0154200 (guessed as -0.019851 (0.015430)) alpha5 = 0.1399050 +/- 0.0148530 (guessed as 0.139906 (0.014848)) alpha6 = 0.0199630 +/- 0.0268690 (guessed as 0.019961 (0.026862))
Def parameters: delr_1 = -0.0051820 delr_2 = 0.0326180 delr_3 = -0.0277930 delr_4 = -0.0906110 delr_5 = 0.6384270 delr_6 = 0.0910950
Set parameters: amp1 = .7
Correlations between variables: e0 and alpha --> 0.8170 e0 and alpha2 --> 0.6726 ss and ss2 --> 0.6591 alpha and alpha2 --> 0.5516 alpha5 and alpha6 --> -0.4856 e0 and alpha3 --> 0.4083 alpha3 and alpha4 --> 0.3588 ss5 and ss6 --> -0.3581 alpha and alpha3 --> 0.3100 alpha2 and alpha3 --> 0.3045 ss2 and alpha6 --> 0.2745 e0 and ss3 --> 0.2649 ss and ss3 --> 0.2627 ss2 and ss3 --> 0.2626 ss6 and alpha5 --> -0.2510 All other correlations are below 0.25
Second Data Set -- Trucated k-range (2-13.5) Project title : Fitting merge 10_15_04.chi
Independent points = 25.270507813 Number of variables = 14.000000000 Chi-square = 1202.598221935 Reduced Chi-square = 106.703108852 R-factor = 0.057229121 Measurement uncertainty (k) = 0.000827712 Measurement uncertainty (R) = 0.022111003 Number of data sets = 1.000000000
Guess parameters +/- uncertainties (initial guess): amp = 0.7976070 +/- 0.1361170 (guessed as 0.776348 (0.139898)) ss = 0.0037770 +/- 0.0015530 (guessed as 0.003589 (0.001617)) e0 = 0.5608430 +/- 1.8018380 (guessed as 0.642687 (1.861307)) alpha = -0.0061290 +/- 0.0049080 (guessed as -0.005966 (0.005078)) ss2 = 0.0029050 +/- 0.0009970 (guessed as 0.002686 (0.001078)) ss3 = 0.0075410 +/- 0.0094220 (guessed as 0.005992 (0.008858)) ss4 = -0.0110250 +/- 0.0035850 (guessed as -0.011776 (0.004653)) ss5 = -0.0042000 +/- 0.0078070 (guessed as -0.007610 (0.005250)) alpha2 = 0.0038110 +/- 0.0030450 (guessed as 0.003762 (0.003187)) alpha3 = -0.0037820 +/- 0.0145580 (guessed as 0.001200 (0.015976)) alpha4 = -0.0212550 +/- 0.0107080 (guessed as -0.011852 (0.014417)) alpha5 = 0.1151980 +/- 0.0236640 (guessed as 0.113430 (0.014973)) ss6 = 0.0028560 +/- 0.0166050 (guessed as -0.007250 (0.003624)) alpha6 = 0.0193530 +/- 0.0299640 (guessed as 0.001791 (0.008195))
Def parameters: delr_1 = -0.0279670 delr_2 = 0.0173920 delr_3 = -0.0172570 delr_4 = -0.0969910 delr_5 = 0.5256830 delr_6 = 0.0883130
Correlations between variables: amp and ss --> 0.8382 e0 and alpha --> 0.8048 amp and ss2 --> 0.7964 e0 and alpha2 --> 0.7533 ss3 and alpha5 --> 0.7397 ss5 and alpha4 --> -0.6999 ss and ss2 --> 0.6591 alpha and alpha2 --> 0.6159 alpha5 and ss6 --> 0.6116 ss5 and alpha3 --> -0.5790 ss5 and alpha6 --> -0.5023 ss3 and ss6 --> 0.4804 alpha4 and alpha5 --> -0.4375 e0 and alpha3 --> 0.4083 ss4 and ss5 --> -0.4047 ss3 and alpha4 --> -0.3972 alpha5 and alpha6 --> 0.3827 alpha3 and alpha6 --> 0.3498 ss3 and ss5 --> -0.3278 amp and ss3 --> 0.3209 ss4 and ss6 --> 0.3181 alpha and alpha3 --> 0.3100 alpha2 and alpha3 --> 0.3045 ss4 and alpha3 --> 0.2948 amp and ss5 --> 0.2820 ss2 and alpha6 --> 0.2745 ss and ss3 --> 0.2627 ss2 and ss3 --> 0.2626 amp and alpha6 --> 0.2589 alpha2 and alpha5 --> 0.2581 All other correlations are below 0.25
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Dan, I too have had problems with positive sigma-squared values. I think it may indicate a deeper problem with your fit. Two things I can see that might be causing it are: 1. How did you come up with the value for amp (0.7) If your amp is too small, your debye-waller factors get smaller, and sometimes even become negative to compensate. One way to check this is fitting in different k-weights. If your ss variables stay relatively constant at different k-weights, your amp value is probably not the problem. If they change much, you might look at http://leonardo.phys.washington.edu/~ravel/course/notes.pdf page 37. 2. How about background subtraction? I don't know if Mo has a large white line, but if it does, k=2 is probably too close to the edge for the background subtraction to be trusted. Trying a larger k will get you away from the range where the background subtraction is questionable. Good luck, Mike On Thu, 4 Nov 2004, Kelly, Shelly D. wrote:
Hi Dan,
Sigma2 can not be negative. It is the mean square displacement of the half path length. You can force it to be positive by using abs(ss) on the definition page for each path in the fit.
Shelly
-----Original Message----- From: dmc@pdx.edu [mailto:dmc@pdx.edu] Sent: Thursday, November 04, 2004 10:19 AM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Fitting Commercial Molybdenum Disulfide
Hi List,
Here's my most recent data. I was able to look at the individual paths and changed my R-range to 2-4.5 angstroms on the first set of data, I set the second set of data to the same range, although 4 works better as a maximum for that set. The k-range on the second range had to be truncated though.
Six paths are used for each fit, same parameters, except for amp (0.7 for one ~0.8 for the other). The seperate data sets still have a few parameters that are outside of the error bars of the other (ss2,ss3,ss4,alpha, alpha2,alpha5). What can I do to get these beamlines to agree?
delr_# define alpha# * reff all other parameters guessed. ss for each path, only one e0 for all
Thanks for the help, Dan
First Data set -- Full k-range works best, Full range used for fit. Project title : Fitting merge 10_15_04.chi
Guess parameters +/- uncertainties (initial guess): e0 = 0.8686930 +/- 1.1038290 (guessed as 0.868694 (1.103841)) ss = 0.0041150 +/- 0.0004990 (guessed as 0.004115 (0.000499)) ss2 = 0.0044360 +/- 0.0004450 (guessed as 0.004436 (0.000445)) ss3 = 0.0243560 +/- 0.0201400 (guessed as 0.024368 (0.020159)) ss4 = -0.0065470 +/- 0.0047820 (guessed as -0.006545 (0.004786)) ss5 = -0.0016100 +/- 0.0050490 (guessed as -0.001611 (0.005047)) ss6 = 0.0059980 +/- 0.0139390 (guessed as 0.005996 (0.013935)) alpha = -0.0011360 +/- 0.0029380 (guessed as -0.001136 (0.002938)) alpha2 = 0.0071480 +/- 0.0019780 (guessed as 0.007148 (0.001978)) alpha3 = -0.0060900 +/- 0.0273580 (guessed as -0.006078 (0.027378)) alpha4 = -0.0198570 +/- 0.0154200 (guessed as -0.019851 (0.015430)) alpha5 = 0.1399050 +/- 0.0148530 (guessed as 0.139906 (0.014848)) alpha6 = 0.0199630 +/- 0.0268690 (guessed as 0.019961 (0.026862))
Def parameters: delr_1 = -0.0051820 delr_2 = 0.0326180 delr_3 = -0.0277930 delr_4 = -0.0906110 delr_5 = 0.6384270 delr_6 = 0.0910950
Set parameters: amp1 = .7
Correlations between variables: e0 and alpha --> 0.8170 e0 and alpha2 --> 0.6726 ss and ss2 --> 0.6591 alpha and alpha2 --> 0.5516 alpha5 and alpha6 --> -0.4856 e0 and alpha3 --> 0.4083 alpha3 and alpha4 --> 0.3588 ss5 and ss6 --> -0.3581 alpha and alpha3 --> 0.3100 alpha2 and alpha3 --> 0.3045 ss2 and alpha6 --> 0.2745 e0 and ss3 --> 0.2649 ss and ss3 --> 0.2627 ss2 and ss3 --> 0.2626 ss6 and alpha5 --> -0.2510 All other correlations are below 0.25
Second Data Set -- Trucated k-range (2-13.5) Project title : Fitting merge 10_15_04.chi
Independent points = 25.270507813 Number of variables = 14.000000000 Chi-square = 1202.598221935 Reduced Chi-square = 106.703108852 R-factor = 0.057229121 Measurement uncertainty (k) = 0.000827712 Measurement uncertainty (R) = 0.022111003 Number of data sets = 1.000000000
Guess parameters +/- uncertainties (initial guess): amp = 0.7976070 +/- 0.1361170 (guessed as 0.776348 (0.139898)) ss = 0.0037770 +/- 0.0015530 (guessed as 0.003589 (0.001617)) e0 = 0.5608430 +/- 1.8018380 (guessed as 0.642687 (1.861307)) alpha = -0.0061290 +/- 0.0049080 (guessed as -0.005966 (0.005078)) ss2 = 0.0029050 +/- 0.0009970 (guessed as 0.002686 (0.001078)) ss3 = 0.0075410 +/- 0.0094220 (guessed as 0.005992 (0.008858)) ss4 = -0.0110250 +/- 0.0035850 (guessed as -0.011776 (0.004653)) ss5 = -0.0042000 +/- 0.0078070 (guessed as -0.007610 (0.005250)) alpha2 = 0.0038110 +/- 0.0030450 (guessed as 0.003762 (0.003187)) alpha3 = -0.0037820 +/- 0.0145580 (guessed as 0.001200 (0.015976)) alpha4 = -0.0212550 +/- 0.0107080 (guessed as -0.011852 (0.014417)) alpha5 = 0.1151980 +/- 0.0236640 (guessed as 0.113430 (0.014973)) ss6 = 0.0028560 +/- 0.0166050 (guessed as -0.007250 (0.003624)) alpha6 = 0.0193530 +/- 0.0299640 (guessed as 0.001791 (0.008195))
Def parameters: delr_1 = -0.0279670 delr_2 = 0.0173920 delr_3 = -0.0172570 delr_4 = -0.0969910 delr_5 = 0.5256830 delr_6 = 0.0883130
Correlations between variables: amp and ss --> 0.8382 e0 and alpha --> 0.8048 amp and ss2 --> 0.7964 e0 and alpha2 --> 0.7533 ss3 and alpha5 --> 0.7397 ss5 and alpha4 --> -0.6999 ss and ss2 --> 0.6591 alpha and alpha2 --> 0.6159 alpha5 and ss6 --> 0.6116 ss5 and alpha3 --> -0.5790 ss5 and alpha6 --> -0.5023 ss3 and ss6 --> 0.4804 alpha4 and alpha5 --> -0.4375 e0 and alpha3 --> 0.4083 ss4 and ss5 --> -0.4047 ss3 and alpha4 --> -0.3972 alpha5 and alpha6 --> 0.3827 alpha3 and alpha6 --> 0.3498 ss3 and ss5 --> -0.3278 amp and ss3 --> 0.3209 ss4 and ss6 --> 0.3181 alpha and alpha3 --> 0.3100 alpha2 and alpha3 --> 0.3045 ss4 and alpha3 --> 0.2948 amp and ss5 --> 0.2820 ss2 and alpha6 --> 0.2745 ss and ss3 --> 0.2627 ss2 and ss3 --> 0.2626 amp and alpha6 --> 0.2589 alpha2 and alpha5 --> 0.2581 All other correlations are below 0.25
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Kelly, Shelly D. a écrit :
Hi Dan,
Sigma2 can not be negative. It is the mean square displacement of the half path length. You can force it to be positive by using abs(ss) on the definition page for each path in the fit.
Shelly
-----Original Message----- From: dmc@pdx.edu [mailto:dmc@pdx.edu] Sent: Thursday, November 04, 2004 10:19 AM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Fitting Commercial Molybdenum Disulfide
Hi List,
Here's my most recent data. I was able to look at the individual paths and changed my R-range to 2-4.5 angstroms on the first set of data, I
set
the second set of data to the same range, although 4 works better as a
maximum
for that set. The k-range on the second range had to be truncated though.
Six paths are used for each fit, same parameters, except for amp (0.7
for
one ~0.8 for the other). The seperate data sets still have a few
parameters
that are outside of the error bars of the other (ss2,ss3,ss4,alpha, alpha2,alpha5). What can I do to get these beamlines to agree?
delr_# define alpha# * reff all other parameters guessed. ss for each path, only one e0 for all
Thanks for the help, Dan
First Data set -- Full k-range works best, Full range used for fit. Project title : Fitting merge 10_15_04.chi
Guess parameters +/- uncertainties (initial guess): e0 = 0.8686930 +/- 1.1038290 (guessed as 0.868694 (1.103841)) ss = 0.0041150 +/- 0.0004990 (guessed as 0.004115 (0.000499)) ss2 = 0.0044360 +/- 0.0004450 (guessed as 0.004436 (0.000445)) ss3 = 0.0243560 +/- 0.0201400 (guessed as 0.024368 (0.020159)) ss4 = -0.0065470 +/- 0.0047820 (guessed as -0.006545 (0.004786)) ss5 = -0.0016100 +/- 0.0050490 (guessed as -0.001611 (0.005047)) ss6 = 0.0059980 +/- 0.0139390 (guessed as 0.005996 (0.013935)) alpha = -0.0011360 +/- 0.0029380 (guessed as -0.001136 (0.002938)) alpha2 = 0.0071480 +/- 0.0019780 (guessed as 0.007148 (0.001978)) alpha3 = -0.0060900 +/- 0.0273580 (guessed as -0.006078 (0.027378)) alpha4 = -0.0198570 +/- 0.0154200 (guessed as -0.019851 (0.015430)) alpha5 = 0.1399050 +/- 0.0148530 (guessed as 0.139906 (0.014848)) alpha6 = 0.0199630 +/- 0.0268690 (guessed as 0.019961 (0.026862))
Def parameters: delr_1 = -0.0051820 delr_2 = 0.0326180 delr_3 = -0.0277930 delr_4 = -0.0906110 delr_5 = 0.6384270 delr_6 = 0.0910950
Set parameters: amp1 = .7
Correlations between variables: e0 and alpha --> 0.8170 e0 and alpha2 --> 0.6726 ss and ss2 --> 0.6591 alpha and alpha2 --> 0.5516 alpha5 and alpha6 --> -0.4856 e0 and alpha3 --> 0.4083 alpha3 and alpha4 --> 0.3588 ss5 and ss6 --> -0.3581 alpha and alpha3 --> 0.3100 alpha2 and alpha3 --> 0.3045 ss2 and alpha6 --> 0.2745 e0 and ss3 --> 0.2649 ss and ss3 --> 0.2627 ss2 and ss3 --> 0.2626 ss6 and alpha5 --> -0.2510 All other correlations are below 0.25
Second Data Set -- Trucated k-range (2-13.5) Project title : Fitting merge 10_15_04.chi
Independent points = 25.270507813 Number of variables = 14.000000000 Chi-square = 1202.598221935 Reduced Chi-square = 106.703108852 R-factor = 0.057229121 Measurement uncertainty (k) = 0.000827712 Measurement uncertainty (R) = 0.022111003 Number of data sets = 1.000000000
Guess parameters +/- uncertainties (initial guess): amp = 0.7976070 +/- 0.1361170 (guessed as 0.776348
(0.139898))
ss = 0.0037770 +/- 0.0015530 (guessed as 0.003589 (0.001617)) e0 = 0.5608430 +/- 1.8018380 (guessed as 0.642687 (1.861307)) alpha = -0.0061290 +/- 0.0049080 (guessed as -0.005966 (0.005078)) ss2 = 0.0029050 +/- 0.0009970 (guessed as 0.002686 (0.001078)) ss3 = 0.0075410 +/- 0.0094220 (guessed as 0.005992 (0.008858)) ss4 = -0.0110250 +/- 0.0035850 (guessed as -0.011776 (0.004653)) ss5 = -0.0042000 +/- 0.0078070 (guessed as -0.007610 (0.005250)) alpha2 = 0.0038110 +/- 0.0030450 (guessed as 0.003762 (0.003187)) alpha3 = -0.0037820 +/- 0.0145580 (guessed as 0.001200 (0.015976)) alpha4 = -0.0212550 +/- 0.0107080 (guessed as -0.011852 (0.014417)) alpha5 = 0.1151980 +/- 0.0236640 (guessed as 0.113430 (0.014973)) ss6 = 0.0028560 +/- 0.0166050 (guessed as -0.007250 (0.003624)) alpha6 = 0.0193530 +/- 0.0299640 (guessed as 0.001791 (0.008195))
Def parameters: delr_1 = -0.0279670 delr_2 = 0.0173920 delr_3 = -0.0172570 delr_4 = -0.0969910 delr_5 = 0.5256830 delr_6 = 0.0883130
Correlations between variables: amp and ss --> 0.8382 e0 and alpha --> 0.8048 amp and ss2 --> 0.7964 e0 and alpha2 --> 0.7533 ss3 and alpha5 --> 0.7397 ss5 and alpha4 --> -0.6999 ss and ss2 --> 0.6591 alpha and alpha2 --> 0.6159 alpha5 and ss6 --> 0.6116 ss5 and alpha3 --> -0.5790 ss5 and alpha6 --> -0.5023 ss3 and ss6 --> 0.4804 alpha4 and alpha5 --> -0.4375 e0 and alpha3 --> 0.4083 ss4 and ss5 --> -0.4047 ss3 and alpha4 --> -0.3972 alpha5 and alpha6 --> 0.3827 alpha3 and alpha6 --> 0.3498 ss3 and ss5 --> -0.3278 amp and ss3 --> 0.3209 ss4 and ss6 --> 0.3181 alpha and alpha3 --> 0.3100 alpha2 and alpha3 --> 0.3045 ss4 and alpha3 --> 0.2948 amp and ss5 --> 0.2820 ss2 and alpha6 --> 0.2745 ss and ss3 --> 0.2627 ss2 and ss3 --> 0.2626 amp and alpha6 --> 0.2589 alpha2 and alpha5 --> 0.2581 All other correlations are below 0.25
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Hi Bruce, i have some troubles with TKatoms using space group 194. the sofware generates dummy atoms (see attached file), is there any pb with the P 63/mmc symetry definitions ? Thankyou for your help -- Christophe GEANTET Institut de Recherches sur la Catalyse 2 Avenue A. Einstein 69626 Villeurbanne Cedex Tel 33 (0)4 72 44 53 36 Fax 33 (0)4 72 44 53 99 geantet@catalyse.cnrs.fr ! This atoms input file was generated by TkAtoms 3.0beta10 ! Atoms written by and copyright (c) Bruce Ravel, 1998-2001 title = MoS2 title = ICSD 24000 space = 194 a = 3.16021 b = 3.16021 c = 12.2940 alpha = 90.0 beta = 90.0 gamma = 120.0 core = Mo edge = K rmax = 8.0 shift 0.00000 0.00000 0.00000 atoms ! elem x y z tag occ. Mo 0.33330 0.66670 0.25000 Mo 1.00000 S 0.33330 0.66670 0.62100 S 1.00000 * This feff6 input file was generated by TkAtoms 3.0beta10 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 19.98 microns, unit edge step: 25.33 microns * specific gravity = 10.000 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00023 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data was used: * * title MoS2 * title ICSD 24000 * space = P 63/m m c * a = 3.16021 b = 3.16021 c = 12.2940 * alpha = 90.0 beta = 90.0 gamma = 120.0 * core = Mo edge = K * atoms * ! elem x y z tag occ * Mo 0.33330 0.66670 0.25000 Mo 1.00000 * S 0.33330 0.66670 0.62100 S 1.00000 * ----------------------------------------------------------------- TITLE MoS2 TITLE ICSD 24000 HOLE 1 1.0 * Mo K edge (20000.0 eV), second number is S0^2 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX 8.0 *CRITERIA curved plane *DEBYE temp debye-temp *NLEG 8 POTENTIALS * ipot Z element 0 42 Mo 1 42 Mo 2 16 S ATOMS * this list contains 250 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Mo 0.00000 0.00000 0.00021 0.00000 1 Mo_1 0.00021 0.91218 -1.57995 1.58593 2 S_1 2.41733 -1.82446 0.00005 1.58593 2 S_2 2.41740 -1.82446 0.00016 -1.58593 2 S_2 2.41740 0.91237 -1.57995 -1.58593 2 S_2 2.41740 0.91227 -1.58000 -1.58593 2 S_2 2.41740 0.91237 -1.58005 1.58593 2 S_3 2.41747 -1.82455 0.00011 -1.58593 2 S_3 2.41747 -1.82464 0.00016 1.58593 2 S_4 2.41754 0.91237 1.58016 1.58593 2 S_4 2.41754 0.91218 1.58026 1.58593 2 S_4 2.41753 0.91227 1.58021 -1.58593 2 S_4 2.41753 0.91237 1.58026 -1.58593 2 S_5 2.41761 0.00000 -3.16000 0.00000 1 Mo_2 3.16000 2.73682 -1.57989 0.00000 1 Mo_3 3.16010 -2.73682 -1.57989 0.00000 1 Mo_3 3.16010 2.73682 1.58011 0.00000 1 Mo_4 3.16021 -2.73682 1.58011 0.00000 1 Mo_4 3.16021 0.00000 3.16021 0.00000 1 Mo_4 3.16021 2.73682 -1.58011 0.00000 1 Mo_4 3.16021 -2.73682 -1.58011 0.00000 1 Mo_4 3.16021 0.00000 -3.16021 0.00000 1 Mo_4 3.16021 2.73682 1.58032 0.00000 1 Mo_5 3.16032 -2.73682 1.58032 0.00000 1 Mo_5 3.16032 0.00000 3.16042 0.00000 1 Mo_6 3.16042 -1.82446 -3.16005 -1.58593 2 S_6 3.97866 3.64900 0.00016 1.58593 2 S_7 3.97874 -1.82464 -3.16005 1.58593 2 S_7 3.97874 -1.82446 -3.16016 1.58593 2 S_7 3.97875 -1.82455 -3.16010 -1.58593 2 S_7 3.97874 -1.82446 3.16026 1.58593 2 S_8 3.97883 3.64910 0.00011 -1.58593 2 S_8 3.97883 3.64919 0.00005 1.58593 2 S_9 3.97891 3.64919 0.00016 -1.58593 2 S_9 3.97891 -1.82455 3.16032 -1.58593 2 S_9 3.97892 -1.82446 3.16037 -1.58593 2 S_9 3.97892 -1.82464 3.16037 1.58593 2 S_10 3.97900 0.00000 0.00000 4.56107 2 S_11 4.56107 0.00000 0.00021 4.56107 2 S_11 4.56107 0.00000 0.00011 -4.56107 2 S_11 4.56107 0.00009 0.00016 -4.56107 2 S_11 4.56107 3.64900 -3.16005 1.58593 2 S_12 5.08097 0.91218 -4.74016 1.58593 2 S_12 5.08098 -4.56128 -1.57995 -1.58593 2 S_13 5.08101 0.91237 -4.74016 -1.58593 2 S_13 5.08101 -4.56128 -1.58005 1.58593 2 S_14 5.08104 0.91227 -4.74021 -1.58593 2 S_14 5.08104 -4.56128 1.58016 1.58593 2 S_15 5.08108 3.64910 -3.16010 -1.58593 2 S_15 5.08108 0.91237 -4.74026 1.58593 2 S_16 5.08111 -4.56128 1.58026 -1.58593 2 S_16 5.08111 -4.56137 -1.58000 -1.58593 2 S_16 5.08111 3.64919 -3.16005 -1.58593 2 S_16 5.08111 3.64900 3.16037 1.58593 2 S_17 5.08117 -4.56146 -1.57995 1.58593 2 S_17 5.08117 3.64919 -3.16016 1.58593 2 S_17 5.08118 -4.56137 1.58021 -1.58593 2 S_17 5.08117 0.91237 4.74037 1.58593 2 S_18 5.08121 3.64910 3.16032 -1.58593 2 S_18 5.08121 3.64919 3.16026 1.58593 2 S_19 5.08124 0.91227 4.74042 -1.58593 2 S_19 5.08124 -4.56146 1.58026 1.58593 2 S_20 5.08127 0.91218 4.74047 1.58593 2 S_20 5.08127 3.64919 3.16037 -1.58593 2 S_21 5.08131 0.91237 4.74047 -1.58593 2 S_21 5.08130 2.73682 -4.74010 0.00000 1 Mo_7 5.47346 -2.73682 -4.74010 0.00000 1 Mo_7 5.47346 5.47364 0.00000 0.00000 1 Mo_8 5.47364 -5.47364 0.00000 0.00000 1 Mo_8 5.47364 5.47364 0.00021 0.00000 1 Mo_8 5.47364 -5.47364 0.00021 0.00000 1 Mo_8 5.47364 2.73682 4.74031 0.00000 1 Mo_8 5.47364 -2.73682 4.74031 0.00000 1 Mo_8 5.47364 2.73682 -4.74031 0.00000 1 Mo_8 5.47364 -2.73682 -4.74031 0.00000 1 Mo_8 5.47364 2.73682 4.74053 0.00000 1 Mo_9 5.47383 -2.73682 4.74053 0.00000 1 Mo_9 5.47383 0.00000 -3.16000 4.56107 2 S_22 5.54878 -2.73673 -1.57995 -4.56107 2 S_23 5.54881 0.00009 -3.16005 -4.56107 2 S_23 5.54881 2.73682 -1.57989 4.56107 2 S_24 5.54884 -2.73682 -1.57989 4.56107 2 S_24 5.54884 0.00000 -3.16010 -4.56107 2 S_24 5.54884 2.73682 -1.58000 -4.56107 2 S_25 5.54887 -2.73682 -1.58000 -4.56107 2 S_25 5.54887 2.73682 1.58011 4.56107 2 S_26 5.54890 -2.73682 1.58011 4.56107 2 S_26 5.54890 0.00000 3.16021 4.56107 2 S_26 5.54890 2.73682 -1.58011 4.56107 2 S_26 5.54890 -2.73682 -1.58011 4.56107 2 S_26 5.54890 0.00000 -3.16021 4.56107 2 S_26 5.54890 -2.73673 1.58026 -4.56107 2 S_26 5.54890 2.73691 -1.57995 -4.56107 2 S_26 5.54890 2.73682 1.58021 -4.56107 2 S_27 5.54893 -2.73682 1.58021 -4.56107 2 S_27 5.54893 2.73682 1.58032 4.56107 2 S_28 5.54896 -2.73682 1.58032 4.56107 2 S_28 5.54896 0.00000 3.16032 -4.56107 2 S_28 5.54896 2.73691 1.58026 -4.56107 2 S_29 5.54899 0.00009 3.16037 -4.56107 2 S_29 5.54899 0.00000 3.16042 4.56107 2 S_30 5.54902 0.00000 -6.32021 0.00000 1 Mo_10 6.32021 5.47364 -3.16000 0.00000 1 Mo_11 6.32031 -5.47364 -3.16000 0.00000 1 Mo_11 6.32031 5.47364 3.16021 0.00000 1 Mo_12 6.32042 -5.47364 3.16021 0.00000 1 Mo_12 6.32042 0.00000 6.32042 0.00000 1 Mo_12 6.32042 5.47364 -3.16021 0.00000 1 Mo_12 6.32042 -5.47364 -3.16021 0.00000 1 Mo_12 6.32042 0.00000 -6.32042 0.00000 1 Mo_12 6.32042 5.47364 3.16042 0.00000 1 Mo_13 6.32052 -5.47364 3.16042 0.00000 1 Mo_13 6.32052 0.00000 6.32063 0.00000 1 Mo_14 6.32063 -1.82446 0.00016 6.14700 1 Mo_15 6.41204 0.91237 -1.57995 6.14700 1 Mo_15 6.41204 0.91227 -1.58000 6.14700 1 Mo_15 6.41204 -1.82446 0.00016 -6.14700 1 Mo_15 6.41204 0.91237 -1.57995 -6.14700 1 Mo_15 6.41204 0.91227 -1.58000 -6.14700 1 Mo_15 6.41204 -1.82455 0.00011 6.14700 1 Mo_16 6.41207 -1.82455 0.00011 -6.14700 1 Mo_16 6.41207 0.91227 1.58021 6.14700 1 Mo_17 6.41209 0.91227 1.58021 -6.14700 1 Mo_17 6.41209 0.91237 1.58026 6.14700 1 Mo_18 6.41212 0.91237 1.58026 -6.14700 1 Mo_18 6.41212 -4.56128 -4.74016 -1.58593 2 S_31 6.76680 -1.82446 -6.32026 -1.58593 2 S_31 6.76680 6.38583 -1.57995 1.58593 2 S_32 6.76685 -1.82464 -6.32026 1.58593 2 S_32 6.76684 -4.56128 -4.74026 1.58593 2 S_33 6.76687 -1.82455 -6.32031 -1.58593 2 S_33 6.76687 -1.82446 -6.32037 1.58593 2 S_34 6.76690 -4.56137 -4.74021 -1.58593 2 S_34 6.76689 6.38583 1.58026 1.58593 2 S_35 6.76692 -4.56146 -4.74016 1.58593 2 S_35 6.76692 -4.56128 4.74037 1.58593 2 S_36 6.76695 6.38592 -1.58000 -1.58593 2 S_36 6.76695 -1.82446 6.32047 1.58593 2 S_37 6.76699 6.38592 1.58021 -1.58593 2 S_37 6.76699 -4.56128 4.74047 -1.58593 2 S_38 6.76702 6.38601 -1.57995 -1.58593 2 S_38 6.76702 6.38601 -1.58005 1.58593 2 S_39 6.76704 -4.56137 4.74042 -1.58593 2 S_39 6.76704 6.38601 1.58016 1.58593 2 S_40 6.76707 -1.82455 6.32053 -1.58593 2 S_40 6.76707 6.38601 1.58026 -1.58593 2 S_41 6.76709 -1.82446 6.32058 -1.58593 2 S_41 6.76709 -4.56146 4.74047 1.58593 2 S_42 6.76714 -1.82464 6.32058 1.58593 2 S_42 6.76714 2.73682 -4.74010 4.56107 2 S_43 7.12475 -2.73682 -4.74010 4.56107 2 S_43 7.12475 -2.73673 -4.74016 -4.56107 2 S_43 7.12476 -5.47355 0.00016 -4.56107 2 S_44 7.12482 2.73691 -4.74016 -4.56107 2 S_44 7.12483 2.73682 -4.74021 -4.56107 2 S_44 7.12483 -2.73682 -4.74021 -4.56107 2 S_44 7.12483 5.47364 0.00000 4.56107 2 S_45 7.12489 -5.47364 0.00000 4.56107 2 S_45 7.12489 5.47364 0.00021 4.56107 2 S_45 7.12489 -5.47364 0.00021 4.56107 2 S_45 7.12489 2.73682 4.74031 4.56107 2 S_45 7.12489 -2.73682 4.74031 4.56107 2 S_45 7.12489 2.73682 -4.74031 4.56107 2 S_45 7.12489 -2.73682 -4.74031 4.56107 2 S_45 7.12489 5.47364 0.00011 -4.56107 2 S_45 7.12489 -5.47364 0.00011 -4.56107 2 S_45 7.12489 5.47374 0.00016 -4.56107 2 S_46 7.12497 2.73682 4.74042 -4.56107 2 S_46 7.12496 -2.73682 4.74042 -4.56107 2 S_46 7.12496 -2.73673 4.74047 -4.56107 2 S_46 7.12496 2.73682 4.74053 4.56107 2 S_47 7.12504 -2.73682 4.74053 4.56107 2 S_47 7.12504 2.73691 4.74047 -4.56107 2 S_47 7.12503 -1.82446 -3.16005 6.14700 1 Mo_19 7.14844 -1.82446 -3.16005 -6.14700 1 Mo_19 7.14844 -1.82455 -3.16010 6.14700 1 Mo_20 7.14848 -1.82455 -3.16010 -6.14700 1 Mo_20 7.14848 3.64910 0.00011 6.14700 1 Mo_21 7.14853 3.64910 0.00011 -6.14700 1 Mo_21 7.14853 3.64919 0.00016 6.14700 1 Mo_22 7.14858 -1.82455 3.16032 6.14700 1 Mo_22 7.14858 -1.82446 3.16037 6.14700 1 Mo_22 7.14858 3.64919 0.00016 -6.14700 1 Mo_22 7.14858 -1.82455 3.16032 -6.14700 1 Mo_22 7.14858 -1.82446 3.16037 -6.14700 1 Mo_22 7.14858 3.64900 -6.32026 1.58593 2 S_48 7.46834 -7.29810 0.00005 1.58593 2 S_49 7.46843 -7.29810 0.00016 -1.58593 2 S_49 7.46843 3.64919 -6.32026 -1.58593 2 S_49 7.46843 3.64910 -6.32031 -1.58593 2 S_49 7.46843 3.64919 -6.32037 1.58593 2 S_50 7.46852 -7.29819 0.00011 -1.58593 2 S_50 7.46852 -7.29828 0.00016 1.58593 2 S_51 7.46861 3.64900 6.32058 1.58593 2 S_51 7.46861 3.64910 6.32053 -1.58593 2 S_51 7.46861 3.64919 6.32047 1.58593 2 S_51 7.46861 3.64919 6.32058 -1.58593 2 S_52 7.46870 0.00000 0.00011 7.73293 2 S_53 7.73293 0.00009 0.00016 7.73293 2 S_53 7.73293 0.00000 0.00000 -7.73293 2 S_53 7.73293 0.00000 0.00021 -7.73293 2 S_53 7.73293 0.00000 -6.32021 4.56107 2 S_54 7.79413 -5.47355 -3.16005 -4.56107 2 S_55 7.79417 0.00009 -6.32026 -4.56107 2 S_55 7.79417 5.47364 -3.16000 4.56107 2 S_56 7.79421 -5.47364 -3.16000 4.56107 2 S_56 7.79421 0.00000 -6.32031 -4.56107 2 S_56 7.79421 5.47364 -3.16010 -4.56107 2 S_57 7.79425 -5.47364 -3.16010 -4.56107 2 S_57 7.79425 -5.47355 3.16037 -4.56107 2 S_58 7.79430 5.47364 3.16021 4.56107 2 S_58 7.79429 -5.47364 3.16021 4.56107 2 S_58 7.79429 0.00000 6.32042 4.56107 2 S_58 7.79430 5.47364 -3.16021 4.56107 2 S_58 7.79429 -5.47364 -3.16021 4.56107 2 S_58 7.79429 0.00000 -6.32042 4.56107 2 S_58 7.79430 5.47374 -3.16005 -4.56107 2 S_58 7.79430 5.47364 3.16032 -4.56107 2 S_59 7.79434 -5.47364 3.16032 -4.56107 2 S_59 7.79434 5.47364 3.16042 4.56107 2 S_60 7.79438 -5.47364 3.16042 4.56107 2 S_60 7.79438 0.00000 6.32053 -4.56107 2 S_60 7.79439 5.47374 3.16037 -4.56107 2 S_61 7.79443 0.00009 6.32058 -4.56107 2 S_61 7.79443 0.00000 6.32063 4.56107 2 S_62 7.79447 -4.56128 -1.57995 6.14700 1 Mo_23 7.81583 0.91237 -4.74016 6.14700 1 Mo_23 7.81583 -4.56128 -1.57995 -6.14700 1 Mo_23 7.81583 0.91237 -4.74016 -6.14700 1 Mo_23 7.81583 0.91227 -4.74021 6.14700 1 Mo_24 7.81585 0.91227 -4.74021 -6.14700 1 Mo_24 7.81585 3.64910 -3.16010 6.14700 1 Mo_25 7.81587 3.64910 -3.16010 -6.14700 1 Mo_25 7.81587 -4.56128 1.58026 6.14700 1 Mo_26 7.81589 -4.56137 -1.58000 6.14700 1 Mo_26 7.81589 3.64919 -3.16005 6.14700 1 Mo_26 7.81589 -4.56128 1.58026 -6.14700 1 Mo_26 7.81589 -4.56137 -1.58000 -6.14700 1 Mo_26 7.81589 3.64919 -3.16005 -6.14700 1 Mo_26 7.81589 -4.56137 1.58021 6.14700 1 Mo_27 7.81593 -4.56137 1.58021 -6.14700 1 Mo_27 7.81593 3.64910 3.16032 6.14700 1 Mo_28 7.81596 3.64910 3.16032 -6.14700 1 Mo_28 7.81596 0.91227 4.74042 6.14700 1 Mo_29 7.81597 0.91227 4.74042 -6.14700 1 Mo_29 7.81597 3.64919 3.16037 6.14700 1 Mo_30 7.81602 0.91237 4.74047 6.14700 1 Mo_30 7.81601 3.64919 3.16037 -6.14700 1 Mo_30 7.81602 0.91237 4.74047 -6.14700 1 Mo_30 7.81601 END
On Friday 05 November 2004 8:15 am, GEANTET Christophe wrote:
i have some troubles with TKatoms using space group 194. the sofware generates dummy atoms (see attached file), is there any pb with the P 63/mmc symetry definitions?
I think this will help. http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2003-November/000551.html B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/
Problem solved, thanks Bruce, if you come to France ( Grenoble ....) contact me for a diner in Lyon !
participants (4)
-
Bruce Ravel -
GEANTET Christophe -
Kelly, Shelly D. -
Michael A Groves