[Ifeffit] CFAVERAGE card in FEFF9
Matthew Marcus
mamarcus at lbl.gov
Mon Aug 13 10:52:26 CDT 2012
I'm trying to simulate EXAFS on a nanoparticle of hydrogen-terminated
TiO2, whose atomic coordinates were given to me by a theorist. For
that, I need to average over all Ti atoms, which seems to me is what the
CFAVERAGE card is for. I tried using that per the attached feff.inp
file with Jfeff and it doesn't work in the following ways:
1. If I define Ti as ipot 0, then FEFF complains that there is more than
one absorbing atom. Isn't that the point of CFAVERAGE?
2. If I don't do that, and I enter the edit window of jfeff, I find that
jfeff takes it upon itself to change my ipot statements so that Ti is 0,
without changing the listing in the ATOMS cards. This is clearly wrong,
so I change it back and hit File->Save.
3. Once I get past all that it runs, but I don't get any xmu.dat or
other file usable by the plot tool.
4. It runs so quickly that it's obvious it's just computing the EXAFS
from one atom, and I don't even know which atom it is, or whether it's
even a Ti atom.
It's true that the manual states that CFAVERAGE is "unreliable". I
suppose that's correct in the sense that "not working at all" counts as
"unreliable".
Am I doing something stupid? Is there a way to do what I want to do
without having to write a scripting program to do it manually? Does
CFAVERAGE work better (at all) under earlier versions of FEFF? I was
hoping not to have to develop software to perform a task which others
have already done.
mam
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TITLE name: Lei Lu Model A
* Ti K edge energy = 4966.0 eV
EDGE K
S02 0.7
* pot xsph fms paths genfmt ff2chi
CONTROL 1 1 1 1 1 1
PRINT 1 0 0 0 0 0
*** ixc=0 means to use Hedin-Lundqvist
* ixc [ Vr Vi ]
EXCHANGE 0 0.0 0.0 2
*** 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 0 30 0.2 1
*** 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 4.26146 0
*** Energy grid over which to calculate
*** DOS functions
* emin emax eimag
*LDOS -30 20 0.1
*** for EXAFS: RMAX 6.0 and uncomment
*** the EXAFS card
CFAVERAGE 1 0 0
EXAFS 15.0
RPATH 6.0
POTENTIALS
1 22 Ti 2 2
2 8 O 2 2
3 1 H 1 1
ATOMS
-5.88093 -7.66468 -7.65152 1 Ti
-1.96924 -7.70566 -7.55199 1 Ti
-10.40389 -3.66990 -7.76888 1 Ti
-6.30050 -3.97120 -7.69783 1 Ti
-2.07178 -3.94086 -7.66107 1 Ti
5.96143 7.79907 -7.67113 1 Ti
2.04635 7.83673 -7.54472 1 Ti
10.48930 3.79134 -7.77111 1 Ti
6.38789 4.09169 -7.70783 1 Ti
2.15706 4.07975 -7.66146 1 Ti
-1.95761 7.84110 -7.54575 1 Ti
-2.07285 4.07752 -7.66274 1 Ti
-5.87172 7.79770 -7.65668 1 Ti
-10.36922 3.70944 -7.68508 1 Ti
-6.30457 4.06521 -7.66676 1 Ti
6.12484 -7.89016 -7.87965 1 Ti
2.02315 -7.66480 -7.52266 1 Ti
10.46569 -3.67273 -7.77746 1 Ti
6.37334 -3.99894 -7.70402 1 Ti
2.15201 -3.93867 -7.65433 1 Ti
-10.42194 0.03702 -7.65996 1 Ti
10.51327 0.06350 -7.66710 1 Ti
-6.31068 0.05352 -7.67850 1 Ti
6.40006 0.05750 -7.67532 1 Ti
-2.07352 0.07154 -7.64620 1 Ti
2.16487 0.07034 -7.64609 1 Ti
-10.47777 -5.82076 -1.36052 1 Ti
-8.55923 -6.36075 -3.41888 1 Ti
-5.84633 -10.49640 -0.90719 1 Ti
-4.09849 -10.57889 -3.38882 1 Ti
-8.18817 -8.19565 -5.68355 1 Ti
-1.98152 -10.63258 -1.02289 1 Ti
10.57831 5.95527 -1.36252 1 Ti
8.65460 6.49592 -3.42253 1 Ti
5.93917 10.62400 -0.93336 1 Ti
4.18940 10.71342 -3.40342 1 Ti
8.26654 8.32596 -5.68075 1 Ti
2.08149 10.77231 -1.02757 1 Ti
-1.97014 10.77191 -1.03035 1 Ti
-10.49382 5.95840 -1.32900 1 Ti
-8.56469 6.50527 -3.39731 1 Ti
-5.83000 10.61808 -0.90779 1 Ti
-4.09245 10.71569 -3.39473 1 Ti
-8.17569 8.36184 -5.65908 1 Ti
10.58736 -5.81236 -1.34985 1 Ti
8.66124 -6.34949 -3.39617 1 Ti
5.93829 -10.47970 -0.94267 1 Ti
4.17585 -10.58746 -3.40556 1 Ti
8.24159 -8.20500 -5.60108 1 Ti
2.07844 -10.63223 -1.02529 1 Ti
0.04275 -10.58309 -3.43194 1 Ti
0.04710 10.72650 -3.43964 1 Ti
-6.40729 -6.39706 -1.10178 1 Ti
-6.38635 -8.56756 1.18488 1 Ti
-2.07955 -8.52908 1.22176 1 Ti
-4.23127 -6.33322 -3.32154 1 Ti
-2.09750 -6.36634 -1.04832 1 Ti
6.50941 6.53153 -1.10515 1 Ti
6.50077 8.70032 1.15791 1 Ti
2.19244 8.67027 1.22293 1 Ti
4.32800 6.46840 -3.32565 1 Ti
2.19764 6.50611 -1.05186 1 Ti
-2.07740 8.67053 1.21110 1 Ti
-2.09778 6.50708 -1.05239 1 Ti
-6.41864 6.53477 -1.09279 1 Ti
-6.38634 8.70028 1.18187 1 Ti
-4.23564 6.47348 -3.32026 1 Ti
6.51211 -6.38866 -1.09742 1 Ti
6.50682 -8.56143 1.15174 1 Ti
2.19422 -8.53095 1.22337 1 Ti
4.33293 -6.33946 -3.32109 1 Ti
2.19818 -6.36788 -1.04978 1 Ti
0.04277 -6.32213 -3.28249 1 Ti
0.04709 6.46186 -3.28715 1 Ti
-4.11843 -8.39548 -5.61318 1 Ti
4.20280 8.52412 -5.62215 1 Ti
-4.11095 8.53018 -5.61679 1 Ti
4.18867 -8.40140 -5.62532 1 Ti
0.03891 -8.36420 -5.55989 1 Ti
0.04639 8.50653 -5.56753 1 Ti
-10.67430 -1.95235 -1.14495 1 Ti
-10.67147 -4.10426 1.11359 1 Ti
-6.40780 -2.08045 -1.05951 1 Ti
-6.41289 -4.23157 1.15921 1 Ti
-8.54857 -2.05188 -3.29963 1 Ti
-2.10342 -4.21943 1.15753 1 Ti
-4.24687 -2.06374 -3.24271 1 Ti
-8.52374 -4.09596 -5.56472 1 Ti
-2.10379 -2.07395 -1.04040 1 Ti
10.77142 2.08867 -1.14027 1 Ti
10.76928 4.23531 1.12011 1 Ti
6.50696 2.21988 -1.05236 1 Ti
6.51717 4.37336 1.18081 1 Ti
8.64427 2.19265 -3.29592 1 Ti
2.20773 4.36027 1.15728 1 Ti
4.34034 2.20222 -3.24078 1 Ti
8.61375 4.22871 -5.56785 1 Ti
2.20316 2.21480 -1.03908 1 Ti
-2.10534 4.36023 1.15740 1 Ti
-2.10638 2.21619 -1.03905 1 Ti
-10.67753 2.09815 -1.14015 1 Ti
-10.67841 4.22927 1.16361 1 Ti
-6.41198 2.22060 -1.05544 1 Ti
-6.41937 4.37230 1.18023 1 Ti
-8.55058 2.20137 -3.31005 1 Ti
-4.24801 2.20608 -3.23917 1 Ti
-8.52455 4.28033 -5.57874 1 Ti
10.77506 -1.95041 -1.14059 1 Ti
6.50810 -2.08001 -1.05192 1 Ti
8.64405 -2.05532 -3.29608 1 Ti
4.34070 -2.06896 -3.23988 1 Ti
2.20358 -2.07589 -1.03936 1 Ti
10.77275 -4.09486 1.12129 1 Ti
6.51899 -4.23153 1.18175 1 Ti
2.21012 -4.21902 1.15489 1 Ti
8.60696 -4.10489 -5.56281 1 Ti
0.04747 -2.05713 -3.22608 1 Ti
0.04626 2.19686 -3.22611 1 Ti
-4.21934 -4.12424 -5.48064 1 Ti
4.31081 4.25738 -5.48333 1 Ti
-4.22096 4.26245 -5.47363 1 Ti
4.30963 -4.13212 -5.47807 1 Ti
0.04097 -4.10811 -5.45533 1 Ti
0.04532 4.24769 -5.45914 1 Ti
-10.69769 0.06591 1.22861 1 Ti
10.79926 0.06961 1.23540 1 Ti
-6.41185 0.07002 1.15651 1 Ti
6.51220 0.07030 1.15478 1 Ti
-2.10338 0.07161 1.14995 1 Ti
-8.49621 0.07796 -5.51686 1 Ti
2.20597 0.07113 1.15612 1 Ti
8.58886 0.06481 -5.50674 1 Ti
-4.22776 0.07009 -5.43945 1 Ti
4.31710 0.06510 -5.43859 1 Ti
0.04534 0.07010 -5.42380 1 Ti
-8.37755 -6.32513 5.59272 1 Ti
-4.06227 -10.36743 5.97629 1 Ti
-8.35901 -8.28387 3.26602 1 Ti
-1.82780 -9.76249 8.14118 1 Ti
8.42239 6.46475 5.62962 1 Ti
3.94674 10.42774 5.75240 1 Ti
8.49447 8.41860 3.26955 1 Ti
1.94235 9.84588 8.07781 1 Ti
-1.88203 9.85658 8.06883 1 Ti
-8.44979 6.47824 5.65849 1 Ti
-3.87306 10.46640 5.73964 1 Ti
-8.34983 8.43560 3.42477 1 Ti
8.44499 -6.32824 5.62227 1 Ti
3.94669 -10.28389 5.72964 1 Ti
8.50218 -8.27857 3.25957 1 Ti
1.98279 -9.70822 8.05463 1 Ti
-0.01037 -10.35823 5.87963 1 Ti
0.02414 10.50117 5.86835 1 Ti
-6.29297 -5.91368 7.94041 1 Ti
-4.19426 -6.19220 5.63538 1 Ti
-2.02638 -5.96333 7.82261 1 Ti
6.24149 5.68754 7.65354 1 Ti
4.30004 6.37232 5.63614 1 Ti
2.16671 6.10900 7.80530 1 Ti
-2.13869 6.10719 7.80238 1 Ti
-6.23475 5.74561 7.51832 1 Ti
-4.23457 6.39070 5.59706 1 Ti
6.28320 -5.53793 7.63617 1 Ti
4.33069 -6.23567 5.62678 1 Ti
2.23137 -5.97278 7.79603 1 Ti
0.07247 -6.19682 5.60441 1 Ti
0.03565 6.34943 5.60883 1 Ti
-4.22068 -8.48450 3.49396 1 Ti
4.36046 8.63065 3.47410 1 Ti
-4.22930 8.63579 3.45207 1 Ti
4.37391 -8.49478 3.46553 1 Ti
0.05705 -8.46175 3.49054 1 Ti
0.05245 8.61073 3.48707 1 Ti
-10.40696 -1.79902 7.83301 1 Ti
-6.30855 -1.98352 7.77785 1 Ti
-8.53563 -2.04375 5.61675 1 Ti
-4.22795 -2.02735 5.54611 1 Ti
-8.59498 -4.20164 3.38129 1 Ti
-2.06320 -1.96393 7.75868 1 Ti
10.51002 1.87121 7.85090 1 Ti
6.41373 2.07514 7.77049 1 Ti
8.63680 2.17297 5.63163 1 Ti
4.32718 2.17398 5.56406 1 Ti
8.71094 4.34167 3.41549 1 Ti
2.17449 2.09372 7.77041 1 Ti
-2.07152 2.10680 7.76334 1 Ti
-10.39187 1.83533 7.86440 1 Ti
-6.30107 2.02786 7.76840 1 Ti
-8.52494 2.14661 5.64452 1 Ti
-4.22549 2.16798 5.55786 1 Ti
-8.59367 4.33215 3.44116 1 Ti
10.51607 -1.73785 7.84090 1 Ti
6.41900 -1.92920 7.77027 1 Ti
8.64042 -2.03392 5.62923 1 Ti
4.33273 -2.03083 5.56237 1 Ti
2.18377 -1.94664 7.76408 1 Ti
8.71533 -4.20133 3.41367 1 Ti
0.06018 -2.00740 5.54390 1 Ti
0.05108 2.15435 5.54734 1 Ti
-4.25262 -4.19146 3.36246 1 Ti
4.33835 4.33881 3.38553 1 Ti
-4.24532 4.34135 3.37273 1 Ti
4.34474 -4.19851 3.38180 1 Ti
0.06044 -4.18057 3.34812 1 Ti
0.05035 4.32513 3.35159 1 Ti
-8.56439 0.06655 3.38608 1 Ti
8.65573 0.06961 3.38457 1 Ti
-4.25000 0.07326 3.34193 1 Ti
4.36372 0.07043 3.34768 1 Ti
0.05114 0.07324 3.34003 1 Ti
-10.67741 -4.02419 -5.78279 2 O
-10.86096 -5.21734 -8.95026 2 O
-6.22600 -8.35234 -5.77899 2 O
-7.69980 -8.54504 -7.61475 2 O
-2.03759 -8.33903 -5.61096 2 O
-3.94511 -8.32824 -7.77207 2 O
10.76722 4.16113 -5.78785 2 O
10.89019 5.34459 -8.96876 2 O
6.30729 8.49356 -5.80196 2 O
7.78333 8.67572 -7.61387 2 O
2.12263 8.44974 -5.59527 2 O
4.02012 8.45525 -7.77954 2 O
-2.03050 8.45094 -5.59506 2 O
-10.67693 4.19592 -5.75030 2 O
-10.86640 5.23229 -8.88920 2 O
-6.21547 8.50927 -5.79238 2 O
-7.70405 8.65522 -7.60489 2 O
-3.93269 8.46199 -7.77391 2 O
10.62859 -5.19509 -9.06691 2 O
10.75880 -4.04635 -5.79641 2 O
6.20460 -9.33716 -9.44360 2 O
6.29808 -8.48126 -5.83109 2 O
8.25332 -8.07590 -7.60787 2 O
2.11299 -8.27017 -5.57465 2 O
3.98244 -8.29921 -7.78498 2 O
0.03709 -8.26119 -7.72271 2 O
0.04530 8.40504 -7.72995 2 O
-6.36979 -4.15900 -5.54045 2 O
-8.41780 -3.83384 -7.68033 2 O
-2.08895 -4.08866 -5.51250 2 O
-4.18923 -3.96413 -7.62689 2 O
6.46035 4.28149 -5.55364 2 O
8.50479 3.95397 -7.68800 2 O
2.17748 4.23347 -5.51400 2 O
4.27586 4.09230 -7.63179 2 O
-2.08707 4.23558 -5.51326 2 O
-6.37305 4.30127 -5.53518 2 O
-8.42793 4.17339 -7.75976 2 O
-4.19151 4.08076 -7.61429 2 O
6.45595 -4.15835 -5.54769 2 O
8.48604 -3.84262 -7.68879 2 O
2.17449 -4.10807 -5.50701 2 O
4.26720 -3.97339 -7.62520 2 O
0.04039 -3.94398 -7.60417 2 O
0.04258 4.09224 -7.61130 2 O
-10.65365 0.07254 -5.65662 2 O
-6.36019 0.07514 -5.52507 2 O
-8.43453 0.05968 -7.67526 2 O
-2.09054 0.06923 -5.48616 2 O
-4.19434 0.06293 -7.59903 2 O
10.74661 0.06379 -5.65927 2 O
6.45077 0.06451 -5.51995 2 O
8.52464 0.06694 -7.66653 2 O
2.18032 0.06856 -5.48654 2 O
4.28478 0.06412 -7.59749 2 O
0.04560 0.07096 -7.58372 2 O
-6.25711 -5.91382 -8.60382 2 O
-2.03431 -5.91449 -8.50761 2 O
-10.92033 -1.79615 -8.39896 2 O
-6.26148 -1.95255 -8.53352 2 O
-2.06482 -1.93011 -8.51380 2 O
6.33906 6.03942 -8.60840 2 O
2.12006 6.05276 -8.51270 2 O
10.99359 1.90951 -8.39983 2 O
6.34464 2.06588 -8.53079 2 O
2.15959 2.07124 -8.51431 2 O
-6.19252 6.01377 -8.56978 2 O
-2.04110 6.05376 -8.50706 2 O
-10.90023 1.87231 -8.39042 2 O
-6.29396 2.06066 -8.52386 2 O
-2.07108 2.07012 -8.51912 2 O
10.96132 -1.78778 -8.40701 2 O
6.34108 -1.96272 -8.50677 2 O
2.15819 -1.93088 -8.51247 2 O
6.21807 -5.89912 -8.70813 2 O
2.10176 -5.90085 -8.52148 2 O
-10.76518 -4.19276 3.26148 2 O
-11.09029 -6.13610 0.53824 2 O
-6.34761 -10.72771 1.05036 2 O
-6.38833 -8.57163 3.38956 2 O
-8.55028 -8.59171 1.27633 2 O
-2.08357 -8.46898 3.41349 2 O
-4.23169 -8.56769 1.28970 2 O
10.87909 4.31376 3.26909 2 O
11.18223 6.26701 0.54029 2 O
6.46446 10.86058 1.01635 2 O
6.52043 8.70466 3.33962 2 O
8.66743 8.71833 1.26658 2 O
2.20725 8.62293 3.42872 2 O
4.34132 8.69807 1.27063 2 O
-2.09058 8.62849 3.40723 2 O
-10.76397 4.29233 3.32281 2 O
-11.08793 6.26176 0.58073 2 O
-6.33457 10.86170 1.04947 2 O
-6.37289 8.67586 3.33743 2 O
-8.53694 8.74696 1.40114 2 O
-4.22551 8.70221 1.24538 2 O
10.88348 -4.17134 3.26915 2 O
11.18604 -6.12918 0.55226 2 O
6.47068 -10.72160 1.00509 2 O
6.53057 -8.57015 3.32895 2 O
8.67399 -8.57756 1.25688 2 O
2.21566 -8.49032 3.43027 2 O
4.34510 -8.56081 1.26432 2 O
0.05956 -8.53404 1.30432 2 O
0.05902 8.67811 1.30160 2 O
-6.41983 -4.21237 3.34689 2 O
-8.55920 -4.19348 1.21970 2 O
-2.09620 -4.19621 3.32578 2 O
-4.25952 -4.23565 1.19327 2 O
6.52039 4.36663 3.38709 2 O
8.65946 4.33860 1.25246 2 O
2.19474 4.33584 3.31718 2 O
4.36740 4.37646 1.21139 2 O
-2.09742 4.33197 3.32260 2 O
-6.41491 4.37099 3.37359 2 O
-8.56769 4.33461 1.27349 2 O
-4.26438 4.37382 1.20032 2 O
6.52514 -4.22592 3.38732 2 O
8.66212 -4.19650 1.25088 2 O
2.20233 -4.18926 3.31125 2 O
4.37068 -4.23359 1.20888 2 O
0.05199 -4.21512 1.17936 2 O
0.05045 4.35560 1.18054 2 O
-10.73437 0.06792 3.36692 2 O
-6.40580 0.06703 3.32379 2 O
-8.57512 0.07372 1.21691 2 O
-2.09965 0.07370 3.31131 2 O
-4.25739 0.07381 1.17676 2 O
10.82550 0.06991 3.37796 2 O
6.50853 0.07025 3.31086 2 O
8.67807 0.07016 1.21480 2 O
2.20705 0.07154 3.32708 2 O
4.35636 0.06980 1.18098 2 O
0.05306 0.07271 1.17598 2 O
-10.71591 -2.00122 -3.28284 2 O
-8.57341 -6.45332 -1.23003 2 O
-11.21451 -4.00086 -0.94652 2 O
-10.72055 -6.37088 -3.30145 2 O
-6.39140 -6.35443 -3.30939 2 O
-8.59874 -4.20824 -3.37313 2 O
-8.58699 -6.24820 -5.60440 2 O
-4.01389 -11.17932 -1.33654 2 O
-6.37678 -8.56439 -1.01056 2 O
-6.12956 -11.03153 -2.83774 2 O
-8.51085 -8.51230 -3.69038 2 O
-2.02342 -11.11020 -3.12116 2 O
-4.19479 -8.46718 -3.45060 2 O
-4.10047 -10.57289 -5.55359 2 O
-2.04903 -10.69776 1.13394 2 O
10.81147 2.14141 -3.27888 2 O
8.67420 6.58810 -1.23466 2 O
11.30898 4.13547 -0.94125 2 O
10.81589 6.50537 -3.30585 2 O
6.48818 6.48554 -3.31201 2 O
8.69265 4.34694 -3.37591 2 O
8.67468 6.38104 -5.61013 2 O
4.11084 11.32043 -1.35343 2 O
6.48315 8.69564 -1.03417 2 O
6.22330 11.16587 -2.86137 2 O
8.60416 8.64709 -3.69175 2 O
2.11578 11.24425 -3.12794 2 O
4.29442 8.60193 -3.46082 2 O
4.17070 10.70129 -5.56736 2 O
2.16692 10.83821 1.12984 2 O
-2.01882 11.25297 -3.12791 2 O
-10.71838 2.15543 -3.28295 2 O
-8.58296 6.57703 -1.21031 2 O
-11.22164 4.13944 -0.90030 2 O
-10.72648 6.51083 -3.27243 2 O
-6.39835 6.49527 -3.29850 2 O
-8.59654 4.35152 -3.38035 2 O
-8.59029 6.42335 -5.57239 2 O
-4.00357 11.31169 -1.34239 2 O
-6.41763 8.70226 -1.00977 2 O
-6.12215 11.16491 -2.83450 2 O
-8.51431 8.65806 -3.65960 2 O
-4.19829 8.60581 -3.45525 2 O
-4.07641 10.70753 -5.55913 2 O
-2.05150 10.83857 1.12420 2 O
10.81130 -2.00438 -3.27981 2 O
8.67878 -6.42495 -1.21004 2 O
11.32366 -3.99426 -0.93653 2 O
10.82294 -6.34833 -3.29202 2 O
6.49442 -6.34959 -3.29867 2 O
8.69003 -4.20518 -3.37188 2 O
8.66632 -6.26018 -5.57823 2 O
4.10777 -11.18008 -1.35098 2 O
6.49169 -8.55282 -1.03677 2 O
6.21212 -11.03442 -2.86975 2 O
8.63994 -8.49376 -3.62480 2 O
2.10555 -11.12097 -3.12147 2 O
4.30322 -8.47752 -3.46413 2 O
4.09757 -10.57648 -5.57089 2 O
2.16650 -10.69906 1.13107 2 O
0.04807 -11.22450 -1.38028 2 O
0.06566 -10.53892 -5.57846 2 O
0.05519 11.37661 -1.39056 2 O
0.04680 10.68178 -5.58638 2 O
-6.41906 -6.39978 1.10100 2 O
-2.09870 -6.37136 1.13489 2 O
-4.25615 -6.38236 -1.12953 2 O
-2.05581 -8.52102 -0.95730 2 O
-2.09348 -6.33260 -3.22896 2 O
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END
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