Crystal data to feff.inp ... on the web!
Home Page: http://bruceravel.github.io/demeter/documents/SinglePage/wa.html
Crystal data to feff.inp … on the web!
cpanm Dancer or cpanm -S Dancer)cpanm YAML or cpanm -S YAML)Note that Dancer and YAML both have a number of dependencies. It will take a few minutes.
Dear Bruce,
I'm trying to generate some feff.inp files for LDOS calculation on very large clusters, typically some thousands of atoms. When using large values for the cluster size, webatoms seems to do strange things.
For example, for a Ni crystal in the fcc Fm3m structrure with a_0=3.52 A, when I go up 30 A in the cluster size, the result seems OK and the shells are ordered by increasing distance to the central atom. However, if I use a value of 35 A, I get some strange results, even the shells are not properly ordered and it seems that some of them contain too many atoms.
Any clues of what is going on would be greatly appreciated.
Thanks in advance for your help.
Best,
Angel
Thanks for providing us with a great tool. I always appreciate the convenience.
I'm having trouble with one problem.
When Compute is performed with more than 50 atoms, it seems that only up to 50 atoms are processed.
Perhaps this code intentionally limits processing to 50 pieces:
Since Submit crystal data can handle more than 50 atoms, it would be very nice to be able to do that with Compute as well.
Is there any reason why limiting it to 50 pieces, can't we have it increased to 200 or so?
Dear Mr. Ravel,
I am sorry to let you know, that I can not access WebAtoms under "http://millenia.cars.aps.anl.gov/webatoms/", due to an "Internal Server Error".
I hope it is possible to fix this issue, as the application is very helpful to my work and has already been a great tool!
Best regards,
Felix Thiel
The webatoms Atoms.inp database incorrectly lists the space group of bixbyite Y2O3 as Ia3. It should be Ia-3.
The feff.inp files generated by WebAtoms seem to start with characters
239, 187, 191, 32, 32, 10
as an extra first line, which prevents feff6l and feff8l from being able to run with such files.
I haven't investigated further.
Hello,
It seems that the server of WebAtoms is offline.
http://millenia.cars.aps.anl.gov/webatoms/
Thanks in advance.
Cheng-Han Li
I use the attached cif file for Cu2O to generate a feff8 input file, also attached. For some reason the feff.inp file lists the Cu-O ratio at 1-1, it should be 2-1. Am I missing something or is WebAtoms giving the wrong stoichiometry?
I have a large CIF file (below) with 180 atoms. When using WebAtoms to generate an input, it only includes the first 51 atoms in the input file when I click compute. However, when I first load the CIF the generate feff.inp does include all of the atoms. Not only is the atoms list in the output truncated, but also the pane on the left where the site is selected is reloaded to only include the first 51 atoms.
CIF:
# generated using pymatgen
data_Nb19Fe11O60
_symmetry_space_group_name_H-M P1
_cell_length_a 11.61949489
_cell_length_b 12.53284302
_cell_length_c 15.13593719
_cell_angle_alpha 97.73511681
_cell_angle_beta 106.87870001
_cell_angle_gamma 95.79603515
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb19Fe11O60
_chemical_formula_sum 'Nb38 Fe22 O120'
_cell_volume 2067.10311047
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.02866505 0.85765640 0.66153399 1
Nb Nb1 1 0.07041832 0.44149426 0.83673233 1
Nb Nb2 1 0.09937466 0.39386578 0.33600730 1
Nb Nb3 1 0.10291860 0.20938151 0.66007511 1
Nb Nb4 1 0.12449285 0.15429386 0.15967726 1
Nb Nb5 1 0.17217885 0.74079767 0.34019271 1
Nb Nb6 1 0.20302116 0.69049919 0.84049232 1
Nb Nb7 1 0.23033133 0.45751466 0.66016001 1
Nb Nb8 1 0.27585606 0.04639411 0.84068452 1
Nb Nb9 1 0.29633771 0.98969773 0.34044065 1
Nb Nb10 1 0.30328389 0.80963808 0.66117149 1
Nb Nb11 1 0.31996409 0.74955388 0.15825298 1
Nb Nb12 1 0.36680470 0.34366739 0.33889385 1
Nb Nb13 1 0.39773412 0.10662496 0.16094795 1
Nb Nb14 1 0.40154272 0.29372740 0.84052213 1
Nb Nb15 1 0.43499018 0.05822629 0.66006815 1
Nb Nb16 1 0.47674295 0.64521981 0.84204518 1
Nb Nb17 1 0.49390703 0.59223259 0.33748351 1
Nb Nb18 1 0.50334145 0.40977281 0.65953165 1
Nb Nb19 1 0.52176678 0.35681163 0.15917250 1
Nb Nb20 1 0.56966439 0.94104756 0.33752434 1
Nb Nb21 1 0.59924887 0.70767098 0.15877327 1
Nb Nb22 1 0.60089725 0.89479376 0.83814488 1
Nb Nb23 1 0.62897732 0.65876185 0.65979312 1
Nb Nb24 1 0.67603189 0.24493305 0.83970456 1
Nb Nb25 1 0.69495897 0.19112781 0.33908080 1
Nb Nb26 1 0.72767488 0.95586098 0.16097429 1
Nb Nb27 1 0.77214764 0.54422601 0.33832002 1
Nb Nb28 1 0.79644597 0.30722536 0.15951400 1
Nb Nb29 1 0.80045642 0.49183079 0.83984944 1
Nb Nb30 1 0.82454416 0.24733693 0.65517939 1
Nb Nb31 1 0.87585193 0.84901238 0.83959112 1
Nb Nb32 1 0.89813470 0.78953753 0.33983439 1
Nb Nb33 1 0.90332318 0.60826956 0.66071944 1
Nb Nb34 1 0.93071610 0.54983263 0.15660864 1
Nb Nb35 1 0.97132695 0.14562067 0.34182401 1
Nb Nb36 1 0.99580015 0.09201414 0.83718097 1
Nb Nb37 1 0.99992779 0.90651404 0.16011699 1
Fe Fe38 1 0.03259512 0.68253223 0.99899578 1
Fe Fe39 1 0.06616462 0.61600318 0.50093763 1
Fe Fe40 1 0.13321622 0.98338687 0.50130167 1
Fe Fe41 1 0.16743137 0.91494371 0.99974134 1
Fe Fe42 1 0.19918992 0.50831119 0.16229900 1
Fe Fe43 1 0.23156175 0.28734081 0.00144746 1
Fe Fe44 1 0.26692882 0.21528255 0.50065470 1
Fe Fe45 1 0.33333466 0.58488783 0.49864754 1
Fe Fe46 1 0.36028289 0.51499658 0.00332031 1
Fe Fe47 1 0.43522963 0.88490013 0.00144605 1
Fe Fe48 1 0.47552193 0.82140479 0.50500753 1
Fe Fe49 1 0.53410036 0.18305510 0.49973001 1
Fe Fe50 1 0.56713274 0.11638863 0.00039109 1
Fe Fe51 1 0.63203294 0.48399680 0.99915186 1
Fe Fe52 1 0.66524828 0.41871215 0.49779413 1
Fe Fe53 1 0.70141226 0.00997374 0.66169971 1
Fe Fe54 1 0.73190149 0.78646901 0.50155453 1
Fe Fe55 1 0.76909946 0.71773351 0.99974615 1
Fe Fe56 1 0.83306738 0.08434961 0.99917676 1
Fe Fe57 1 0.86469542 0.01617925 0.50097600 1
Fe Fe58 1 0.93350464 0.38241658 0.49941064 1
Fe Fe59 1 0.96982428 0.31922779 0.00335373 1
O O60 1 0.00915641 0.81322559 0.25513043 1
O O61 1 0.01095800 0.30516364 0.40264083 1
O O62 1 0.01822200 0.95560934 0.90762483 1
O O63 1 0.02602013 0.45869910 0.09704483 1
O O64 1 0.04453348 0.07867435 0.58124133 1
O O65 1 0.05042367 0.58291721 0.75714070 1
O O66 1 0.05258867 0.72432835 0.40558427 1
O O67 1 0.05494523 0.21579826 0.25371576 1
O O68 1 0.07193823 0.83640688 0.07912766 1
O O69 1 0.08596435 0.34470090 0.92007406 1
O O70 1 0.09148503 0.48867728 0.58042502 1
O O71 1 0.09922364 0.98949700 0.75711694 1
O O72 1 0.10564998 0.61054893 0.24569986 1
O O73 1 0.10810202 0.10829868 0.41994401 1
O O74 1 0.12451934 0.25102366 0.07680929 1
O O75 1 0.12628640 0.75037042 0.92341409 1
O O76 1 0.14804789 0.38369949 0.74687834 1
O O77 1 0.14960076 0.87596119 0.59636076 1
O O78 1 0.15146528 0.01500597 0.24332773 1
O O79 1 0.15283760 0.52279732 0.42010232 1
O O80 1 0.17465109 0.14277733 0.90789824 1
O O81 1 0.17933547 0.64493662 0.08854419 1
O O82 1 0.19119538 0.29378219 0.59539734 1
O O83 1 0.19332169 0.78446379 0.74616780 1
O O84 1 0.20629744 0.41088359 0.25587389 1
O O85 1 0.20864271 0.90598615 0.40385844 1
O O86 1 0.21719948 0.55187522 0.90772315 1
O O87 1 0.22711239 0.06055241 0.09505743 1
O O88 1 0.24807115 0.67911396 0.58105384 1
O O89 1 0.25040844 0.18674708 0.75598881 1
O O90 1 0.25072563 0.32369450 0.40672119 1
O O91 1 0.25490512 0.81577606 0.25473676 1
O O92 1 0.27363761 0.44097874 0.07466171 1
O O93 1 0.28449141 0.94728317 0.92080283 1
O O94 1 0.29262639 0.08670149 0.57969931 1
O O95 1 0.29704691 0.58867669 0.75711587 1
O O96 1 0.30201485 0.21034600 0.24371021 1
O O97 1 0.31596807 0.71939722 0.42407884 1
O O98 1 0.31654027 0.85030948 0.07969107 1
O O99 1 0.32671544 0.35715032 0.92490307 1
O O100 1 0.34421936 0.98274254 0.74463500 1
O O101 1 0.34949656 0.47674317 0.59526413 1
O O102 1 0.35174182 0.61398881 0.24072291 1
O O103 1 0.35281224 0.12017324 0.41943251 1
O O104 1 0.37292581 0.73779976 0.90580048 1
O O105 1 0.38032187 0.24595583 0.09098623 1
O O106 1 0.39135173 0.89009408 0.59223092 1
O O107 1 0.39440270 0.38728893 0.74583673 1
O O108 1 0.40669333 0.01205355 0.25524619 1
O O109 1 0.40888483 0.50841500 0.40498272 1
O O110 1 0.41485476 0.15788159 0.90486773 1
O O111 1 0.42509118 0.65717201 0.09010062 1
O O112 1 0.44703424 0.27921330 0.58060978 1
O O113 1 0.44830174 0.78343478 0.75679657 1
O O114 1 0.45190896 0.92113991 0.40732553 1
O O115 1 0.45517832 0.41806496 0.25539869 1
O O116 1 0.47311292 0.54685989 0.92346432 1
O O117 1 0.47319067 0.04552228 0.08019005 1
O O118 1 0.48972286 0.69345493 0.57943273 1
O O119 1 0.49660714 0.19081224 0.75658756 1
O O120 1 0.50135460 0.81027521 0.24178166 1
O O121 1 0.50568564 0.31100987 0.41973072 1
O O122 1 0.51375424 0.45703404 0.07930149 1
O O123 1 0.52661022 0.95849310 0.91896762 1
O O124 1 0.54442038 0.58409375 0.74492764 1
O O125 1 0.54798725 0.21672568 0.24312656 1
O O126 1 0.54846384 0.72345363 0.41967651 1
O O127 1 0.54879493 0.07667855 0.59386135 1
O O128 1 0.57207621 0.34056715 0.90611508 1
O O129 1 0.58595918 0.84453720 0.09391254 1
O O130 1 0.58955330 0.49585487 0.59521097 1
O O131 1 0.59013772 0.98341259 0.74324366 1
O O132 1 0.60678151 0.61600369 0.25474162 1
O O133 1 0.60769920 0.10512532 0.40298873 1
O O134 1 0.61325342 0.75489240 0.90643413 1
O O135 1 0.62334850 0.26323051 0.09409223 1
O O136 1 0.64007394 0.87678670 0.57622876 1
O O137 1 0.64921242 0.38617459 0.75637717 1
O O138 1 0.65044615 0.52586830 0.40387456 1
O O139 1 0.65377173 0.01629277 0.25385401 1
O O140 1 0.67284723 0.64136228 0.07883236 1
O O141 1 0.67965859 0.14659567 0.91953569 1
O O142 1 0.69154720 0.29342995 0.57880155 1
O O143 1 0.69834243 0.78694714 0.75776800 1
O O144 1 0.69841213 0.41289280 0.24278315 1
O O145 1 0.70957564 0.91168344 0.41718154 1
O O146 1 0.72001634 0.05342003 0.08069669 1
O O147 1 0.72647761 0.56018572 0.91917088 1
O O148 1 0.74508226 0.18379443 0.74664328 1
O O149 1 0.74951596 0.67542577 0.59598334 1
O O150 1 0.75182068 0.81355520 0.24290960 1
O O151 1 0.75296838 0.32111385 0.41840510 1
O O152 1 0.77409517 0.93775297 0.90669675 1
O O153 1 0.78529115 0.44468097 0.09471625 1
O O154 1 0.79210385 0.09580088 0.59654366 1
O O155 1 0.79329426 0.58534018 0.74500259 1
O O156 1 0.80397189 0.21329329 0.25423794 1
O O157 1 0.80934555 0.70780692 0.40594173 1
O O158 1 0.81328232 0.35723951 0.90711801 1
O O159 1 0.82812975 0.86021675 0.09424259 1
O O160 1 0.84638201 0.47955191 0.58048775 1
O O161 1 0.84904553 0.12323820 0.40439353 1
O O162 1 0.85313687 0.98477719 0.75832386 1
O O163 1 0.85854196 0.61582529 0.25544889 1
O O164 1 0.87208069 0.24126695 0.08085493 1
O O165 1 0.88934484 0.74688927 0.92013078 1
O O166 1 0.89202495 0.89075884 0.58121407 1
O O167 1 0.89872372 0.38751129 0.75875805 1
O O168 1 0.90327076 0.01156993 0.24357591 1
O O169 1 0.90730605 0.50835888 0.41983610 1
O O170 1 0.92318439 0.65109428 0.07548539 1
O O171 1 0.92827788 0.16020593 0.92145781 1
O O172 1 0.94626227 0.78247991 0.74565002 1
O O173 1 0.94715589 0.41432011 0.24542898 1
O O174 1 0.95143285 0.27944386 0.59660242 1
O O175 1 0.95476740 0.92021500 0.41908398 1
O O176 1 0.97498852 0.54195216 0.90885420 1
O O177 1 0.98726831 0.04252013 0.09408783 1
O O178 1 0.99103258 0.69320945 0.59528849 1
O O179 1 0.99680437 0.18903931 0.74677799 1
feff.inp after clickling "Compute", selecting an Fe site:
* This feff8 file was generated by Demeter 0.9.26
* Demeter written by and copyright (c) Bruce Ravel, 2006-2019
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
* space = P1
* a = 11.61949 b = 12.53284 c = 15.13594
* alpha = 97.73512 beta = 106.87870 gamma = 95.79604
* rmax = 8.00000 core = Nb0
* polarization = 0 0 0
* shift = 0 0 0
* atoms
* # el. x y z tag
* Nb 0.02867 0.85766 0.66153 Nb0
* Nb 0.07042 0.44149 0.83673 Nb1
* Nb 0.09937 0.39387 0.33601 Nb2
* Nb 0.10292 0.20938 0.66008 Nb3
* Nb 0.12449 0.15429 0.15968 Nb4
* Nb 0.17218 0.74080 0.34019 Nb5
* Nb 0.20302 0.69050 0.84049 Nb6
* Nb 0.23033 0.45751 0.66016 Nb7
* Nb 0.27586 0.04639 0.84068 Nb8
* Nb 0.29634 0.98970 0.34044 Nb9
* Nb 0.30328 0.80964 0.66117 Nb10
* Nb 0.31996 0.74955 0.15825 Nb11
* Nb 0.36680 0.34367 0.33889 Nb12
* Nb 0.39773 0.10662 0.16095 Nb13
* Nb 0.40154 0.29373 0.84052 Nb14
* Nb 0.43499 0.05823 0.66007 Nb15
* Nb 0.47674 0.64522 0.84205 Nb16
* Nb 0.49391 0.59223 0.33748 Nb17
* Nb 0.50334 0.40977 0.65953 Nb18
* Nb 0.52177 0.35681 0.15917 Nb19
* Nb 0.56966 0.94105 0.33752 Nb20
* Nb 0.59925 0.70767 0.15877 Nb21
* Nb 0.60090 0.89479 0.83814 Nb22
* Nb 0.62898 0.65876 0.65979 Nb23
* Nb 0.67603 0.24493 0.83970 Nb24
* Nb 0.69496 0.19113 0.33908 Nb25
* Nb 0.72767 0.95586 0.16097 Nb26
* Nb 0.77215 0.54423 0.33832 Nb27
* Nb 0.79645 0.30723 0.15951 Nb28
* Nb 0.80046 0.49183 0.83985 Nb29
* Nb 0.82454 0.24734 0.65518 Nb30
* Nb 0.87585 0.84901 0.83959 Nb31
* Nb 0.89813 0.78954 0.33983 Nb32
* Nb 0.90332 0.60827 0.66072 Nb33
* Nb 0.93072 0.54983 0.15661 Nb34
* Nb 0.97133 0.14562 0.34182 Nb35
* Nb 0.99580 0.09201 0.83718 Nb36
* Nb 0.99993 0.90651 0.16012 Nb37
* Fe 0.03260 0.68253 0.99900 Fe38
* Fe 0.06616 0.61600 0.50094 Fe39
* Fe 0.13322 0.98339 0.50130 Fe40
* Fe 0.16743 0.91494 0.99974 Fe41
* Fe 0.19919 0.50831 0.16230 Fe42
* Fe 0.23156 0.28734 0.00145 Fe43
* Fe 0.26693 0.21528 0.50065 Fe44
* Fe 0.33333 0.58489 0.49865 Fe45
* Fe 0.36028 0.51500 0.00332 Fe46
* Fe 0.43523 0.88490 0.00145 Fe47
* Fe 0.47552 0.82140 0.50501 Fe48
* Fe 0.53410 0.18306 0.49973 Fe49
* Fe 0.56713 0.11639 0.00039 Fe50
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
* total mu*x=1: 37.793 microns, unit edge step: 48.336 microns
* specific gravity: 3.419
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
* normalization correction: 0.00024 ang^2
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
* Nb K edge energy = 18986 eV
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 [ Vr Vi ] *** ixc=0 means to use Hedin-Lundqvist
EXCHANGE 0
*** Radius for self-consistent pots (2 shells is a good choice)
* r_scf [ l_scf n_scf ca ] *** l_scf = 0 for a solid, 1 for a molecule
SCF 5.0
* kmax [ delta_k delta_e ] *** Upper limit of XANES calculation.
* XANES 4.0
* r_fms l_fms *** Radius for Full Mult. Scatt. l_fms = 0 for a solid, 1 for a molecule
* FMS 24.07104 0
* emin emax eimag *** Energy grid over which to calculate DOS functions
* LDOS -30 20 0.1
*** for EXAFS: RPATH 5.0 and uncomment the EXAFS card
RPATH 5.0
EXAFS 20
* POLARIZATION 0 0 0
POTENTIALS
* ipot Z element l_scmt l_fms stoichiometry
0 41 Nb 3 3 0.001
1 41 Nb 3 3 35
2 26 Fe 2 2 12
ATOMS * this list contains 57 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 Nb0 0.00000
3.01997 -0.92331 -0.98419 1 Nb10.1 3.30778
-1.37838 -2.97679 0.43451 1 Nb33.1 3.30908
1.14975 1.77950 -2.77582 2 Fe40.1 3.49195
-1.68048 -0.29176 3.21517 1 Nb31.1 3.63957
2.71835 1.71040 1.80594 1 Nb8.1 3.68460
0.41238 -2.74544 -2.54231 2 Fe39.1 3.76441
-0.36141 2.61791 2.75152 1 Nb36.1 3.81509
1.91739 -2.66412 2.06264 1 Nb6.1 3.87665
0.81656 4.32396 -0.28652 1 Nb3.1 4.40970
-1.43544 -0.04519 -4.35970 1 Nb32.1 4.59016
1.52601 -0.13385 4.57794 2 Fe41.1 4.82744
-4.39535 -2.02016 1.39839 1 Nb23.1 5.03545
4.46834 2.03991 -1.47015 1 Nb15.1 5.12725
-2.24471 5.13627 0.63219 1 Nb30.1 5.64089
1.57822 -0.97834 -5.33103 1 Nb5.1 5.64516
-2.82091 -2.96872 -3.93339 1 Nb27.1 5.67824
2.21772 -5.24875 -0.73935 1 Nb7.1 5.74581
0.04322 -2.88689 5.04732 2 Fe38.1 5.81476
4.47098 -0.82810 3.64906 2 Fe47.1 5.83018
3.35044 -3.44424 -3.52886 2 Fe45.1 5.96164
-6.08290 0.51361 -0.37619 2 Fe48.1 6.11612
0.45916 -5.62160 2.47885 1 Nb1.1 6.16100
2.62018 4.53023 -3.26208 2 Fe44.1 6.16681
4.92750 -3.55596 1.11038 1 Nb16.1 6.17722
-4.70415 0.60760 4.17343 1 Nb22.1 6.31789
4.91407 -0.65981 -3.94023 2 Fe48.2 6.33316
-0.63055 4.32761 -4.59072 1 Nb35.1 6.34039
6.29282 -0.56583 0.60939 1 Nb22.2 6.34753
-2.50960 -4.68031 3.48776 1 Nb29.1 6.35357
4.10052 4.66303 1.35555 1 Nb14.1 6.35576
-5.04762 2.24380 -3.22367 1 Nb20.1 6.39571
2.23125 4.45461 4.37496 2 Fe43.1 6.63041
2.94359 1.99489 -5.76982 1 Nb9.1 6.77755
-5.88072 -2.03886 -2.95428 1 Nb17.1 6.88967
5.92151 1.92048 3.16313 2 Fe50.1 6.98269
-3.66976 5.22782 -3.64688 1 Nb25.1 7.35506
0.45916 6.91124 2.47885 1 Nb1.2 7.35668
0.77759 -5.23242 -5.13433 1 Nb2.1 7.37186
-3.87790 4.90450 3.92904 1 Nb24.1 7.38441
-5.43871 4.98813 -0.66412 2 Fe49.1 7.40960
-6.52862 3.21333 2.09390 1 Nb15.2 7.57184
4.05864 1.66980 6.17494 1 Nb13.1 7.57566
-0.31602 -0.36967 7.58028 1 Nb37.1 7.59586
3.64679 -5.37992 3.94428 2 Fe46.1 7.60263
-0.31602 1.66753 -7.41794 1 Nb37.2 7.60962
6.60162 -3.19359 -2.16565 1 Nb23.2 7.64659
2.21772 7.28409 -0.73935 1 Nb7.2 7.65002
-4.72228 -0.35163 -6.01005 1 Nb21.1 7.65142
1.05382 2.59045 7.12972 1 Nb4.1 7.65858
3.20341 -2.70856 6.41169 1 Nb11.1 7.66211
-3.30998 2.60371 -6.43476 1 Nb26.1 7.69034
-2.24471 -7.39657 0.63219 1 Nb30.2 7.75549
-1.07714 -2.71434 -7.22388 1 Nb34.1 7.79181
-5.77697 -4.99275 1.84224 1 Nb18.1 7.85460
5.55826 3.81471 -4.22816 2 Fe49.2 7.95761
-7.64653 -2.27082 0.03518 2 Fe45.2 7.97667
END
I have been using webatoms to generate a feff.inp file for Cu2O. The cif file is read correctly giving the 224 space group and arrangement of Cu on 0, 0, 0 and O on 0.25, 0.25, 0.25, XYZ sites. The cluster generated gives 4 oxygen in the first coordination sphere around the Cu center (a snippet of the full cluster given here):
ATOMS * this list contains 123 atoms
Cu2O should instead give 2 oxygen atoms in the first coordination shell around the Cu center. "In terms of their coordination spheres, copper centres are 2-coordinated and the oxides are tetrahedral"
The cif file I have been using (ICSD 172174) is correctly interpreted using VESTA for example, but webatoms and artemis both give a Cu-O coordination number of 4 instead of 2.
I have tried using a CIF file, and also using the space group fd3m to generate a diamond structure cluster of atoms, and in both cases Webatoms produces an incorrect set of coordinates in a feff.inp file. It produces an ordinary FCC structure with a conventional cube of half the lattice constant.
I'm adding the CIF file that I am using, and the incorrect feff.inp file.
diamond.zip
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