Mercurial > repos > muon-spectroscopy-computational-project > larch_feff
diff test-data/[FEFF_input_of_1564889.cif].txt @ 1:8ee2cc3374fe draft
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Mon, 04 Mar 2024 11:43:32 +0000 |
| parents | edf7f8ccf4af |
| children |
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--- a/test-data/[FEFF_input_of_1564889.cif].txt Tue Nov 14 15:35:09 2023 +0000 +++ b/test-data/[FEFF_input_of_1564889.cif].txt Mon Mar 04 11:43:32 2024 +0000 @@ -1,52 +1,60 @@ -* This FEFF.inp file generated by pymatgen -TITLE comment: None given -TITLE Source: -TITLE Structure Summary: Fe2 S4 -TITLE Reduced formula: FeS2 -TITLE space group: (Pnnm), space number: (58) -TITLE abc: 3.385200 4.447400 5.428700 -TITLE angles: 90.000000 90.000000 90.000000 -TITLE sites: 6 -* 1 Fe 0.000000 0.000000 0.000000 -* 2 Fe 0.500000 0.500000 0.500000 -* 3 S 0.000000 0.199900 0.378040 -* 4 S 0.000000 0.800100 0.621960 -* 5 S 0.500000 0.699900 0.121960 -* 6 S 0.500000 0.300100 0.878040 +*** feff input generated by xraylarch cif2feff using pymatgen *** +TITLE Formula: FeS2 +TITLE SpaceGroup: Pnnm +TITLE # sites: 6 +* crystallographics sites: note that these sites may not be unique! +* using absorber at site 1 in the list below +* selected as absorber="Fe", absorber_site=1 +* index X Y Z species +* 1 0.000000 0.000000 0.000000 Fe <- absorber +* 2 0.500000 0.500000 0.500000 Fe +* 3 0.000000 0.199900 0.378040 S +* 4 0.000000 0.800100 0.621960 S +* 5 0.500000 0.699900 0.121960 S +* 6 0.500000 0.300100 0.878040 S +* -POTENTIALS - *ipot Z tag lmax1 lmax2 xnatph(stoichometry) spinph -******- **- ****- ******- ******- ********************** ******** - 0 26 Fe -1 -1 0.0001 0 - 1 26 Fe -1 -1 2 0 - 2 16 S -1 -1 4 0 + +HOLE 1 1.0 * Fe K edge, around 7112 eV (2nd number is S02) +CONTROL 1 1 1 0 * phase, paths, feff, chi +PRINT 1 0 0 0 +RMAX 4.00 + +EXCHANGE 0 + +* POLARIZATION 0 0 0 + +POTENTIALS +* IPOT Z Tag + 0 26 Fe + 1 16 S + 2 26 Fe ATOMS - * x y z ipot Atom Distance Number -**********- ********- ******- ****** ****** ********** ******** - 0 0 0 0 Fe 0 0 - -0.889035 -2.05227 -0 2 S 2.23656 4 - 0.889035 2.05227 0 2 S 2.23656 22 - -1.33466 0.662084 -1.6926 2 S 2.2549 6 - -1.33466 0.662084 1.6926 2 S 2.2549 8 - 1.33466 -0.662084 -1.6926 2 S 2.2549 11 - 1.33466 -0.662084 1.6926 2 S 2.2549 13 - 0 0 -3.3852 1 Fe 3.3852 18 - 0 0 3.3852 1 Fe 3.3852 19 - -0.889035 3.37643 0 2 S 3.49152 9 - 0.889035 -3.37643 -0 2 S 3.49152 15 - -3.11273 -0.662084 -1.6926 2 S 3.60449 1 - -3.11273 -0.662084 1.6926 2 S 3.60449 3 - 3.11273 0.662084 -1.6926 2 S 3.60449 16 - 3.11273 0.662084 1.6926 2 S 3.60449 20 - -2.2237 -2.71435 -1.6926 1 Fe 3.89582 2 - -2.2237 -2.71435 1.6926 1 Fe 3.89582 5 - -2.2237 2.71435 -1.6926 1 Fe 3.89582 7 - -2.2237 2.71435 1.6926 1 Fe 3.89582 10 - 2.2237 -2.71435 -1.6926 1 Fe 3.89582 12 - 2.2237 -2.71435 1.6926 1 Fe 3.89582 14 - 2.2237 2.71435 -1.6926 1 Fe 3.89582 17 - 2.2237 2.71435 1.6926 1 Fe 3.89582 21 -END +* x y z ipot tag distance site_info + 0.00000 0.00000 0.00000 0 Fe 0.00000 * Fe_1 + -0.88904 -2.05227 -0.00000 1 S 2.23656 * S_4 + 0.88904 2.05227 0.00000 1 S 2.23656 * S_3 + -1.33466 0.66208 -1.69260 1 S 2.25490 * S_5 + -1.33466 0.66208 1.69260 1 S 2.25490 * S_5 + 1.33466 -0.66208 -1.69260 1 S 2.25490 * S_6 + 1.33466 -0.66208 1.69260 1 S 2.25490 * S_6 + 0.00000 0.00000 -3.38520 2 Fe 3.38520 * Fe_1 + 0.00000 0.00000 3.38520 2 Fe 3.38520 * Fe_1 + -0.88904 3.37643 0.00000 1 S 3.49152 * S_4 + 0.88904 -3.37643 -0.00000 1 S 3.49152 * S_3 + -3.11274 -0.66208 1.69260 1 S 3.60449 * S_6 + -3.11274 -0.66208 -1.69260 1 S 3.60449 * S_6 + 3.11274 0.66208 -1.69260 1 S 3.60449 * S_5 + 3.11274 0.66208 1.69260 1 S 3.60449 * S_5 + -2.22370 2.71435 -1.69260 2 Fe 3.89582 * Fe_2 + -2.22370 2.71435 1.69260 2 Fe 3.89582 * Fe_2 + 2.22370 -2.71435 -1.69260 2 Fe 3.89582 * Fe_2 + 2.22370 -2.71435 1.69260 2 Fe 3.89582 * Fe_2 + -2.22370 -2.71435 1.69260 2 Fe 3.89582 * Fe_2 + 2.22370 2.71435 -1.69260 2 Fe 3.89582 * Fe_2 + -2.22370 -2.71435 -1.69260 2 Fe 3.89582 * Fe_2 + 2.22370 2.71435 1.69260 2 Fe 3.89582 * Fe_2 +* END