CALCITE -------------------------------------------------------------------------------------------------- To run the FEFF simulations, cut and paste each of the below into separate files called feff.inp. 0deg -------------------------------------------------------------------------------------------------- TITLE name: Calcium Carbonate (calcite) TITLE formula: CaCO_3 TITLE sites: Ca1,C1,O1 TITLE refer1: wyckoff, vol 1, ch VII, p 362 TITLE refer2: TITLE schoen: D_3d^6 TITLE notes1: wyckoff gives r -3 c which gives 12 near neighbors? TITLE notes2: TITLE notes3: * O K edge energy = 543.10 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 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 6.0 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 0.01 0.2 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -9.5 10.3 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 3 0.001 1 20 Ca 2 4 2.0 2 6 C 1 3 2.0 3 8 O 1 3 6.0 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0 1.11860 -0.64556 0.01466 2 C1 1.29160 1 1.11889 -1.93715 0.01357 3 O1 2.23711 2 2.23691 0.00048 0.03041 3 O1 2.23712 3 -1.73769 -0.64498 -1.44274 1 Ca1 2.34885 4 -0.33903 1.84348 1.41553 1 Ca1 2.34885 5 -0.67693 -1.29413 2.82686 3 O1 3.18185 6 0.83741 1.20152 -2.82475 3 O1 3.18185 7 -2.07588 -2.49100 -0.03033 3 O1 3.24273 8 -3.19503 0.55246 -0.04296 3 O1 3.24272 9 -2.07701 2.49011 -0.02612 3 O1 3.24273 10 1.11777 3.04394 0.01777 3 O1 3.24273 11 -1.79553 -0.64858 2.81220 2 C1 3.39898 12 -0.28119 1.84709 -2.83941 2 C1 3.39898 13 -1.79582 0.64302 2.81329 3 O1 3.39898 14 -0.28035 -1.84242 -2.84253 3 O1 3.39898 15 1.39896 1.19686 2.85718 3 O1 3.39898 16 -1.39950 1.20104 -2.85516 3 O1 3.39897 17 -0.33790 -3.13761 1.41133 1 Ca1 3.45697 18 2.57511 1.84650 -1.38201 1 Ca1 3.45697 19 -3.19532 1.84407 -0.04187 2 C1 3.68950 20 2.51726 1.84290 2.87293 2 C1 4.24106 21 2.51810 -1.84660 2.86983 3 O1 4.24107 22 -2.91384 -1.29462 2.79645 3 O1 4.24106 23 -0.28148 3.13868 -2.83833 3 O1 4.24107 24 -0.28006 -3.13402 -2.84362 2 C1 4.24107 25 2.91443 -1.28858 -2.79863 3 O1 4.24107 26 3.97489 -0.64615 1.47207 1 Ca1 4.28769 27 2.57623 -3.13460 -1.38621 1 Ca1 4.28768 28 1.06076 -0.64915 4.26961 1 Ca1 4.44704 29 1.17644 -0.64196 -4.24029 1 Ca1 4.44704 30 -3.19419 -3.13704 -0.04608 2 C1 4.47727 31 1.11747 4.33554 0.01886 2 C1 4.47727 32 -3.47538 -1.28995 -2.88549 3 O1 4.69769 33 -0.67806 3.68696 2.83106 3 O1 4.69769 34 0.83854 -3.77957 -2.82895 3 O1 4.79493 35 3.63586 1.19734 2.88760 3 O1 4.79493 36 -4.65182 -0.64800 1.35480 1 Ca1 4.88823 37 -1.73881 4.33612 -1.43855 1 Ca1 4.88824 38 2.51839 -3.13820 2.86873 2 C1 4.94168 39 4.03274 -0.64254 -2.78288 2 C1 4.94169 40 -1.39837 -3.78006 -2.85937 3 O1 4.94169 41 1.40008 -3.78424 2.85299 3 O1 4.94168 42 2.51697 3.13450 2.87402 3 O1 4.94168 43 4.03244 0.64906 -2.78179 3 O1 4.94168 44 4.31392 -2.48963 0.05654 3 O1 4.98110 45 -4.31280 -2.49148 -0.06073 3 O1 4.98110 46 0.00112 -4.98110 -0.00420 3 O1 4.98110 47 -4.31392 2.48963 -0.05654 3 O1 4.98110 48 4.31280 2.49148 0.06073 3 O1 4.98110 49 -0.00112 4.98110 0.00420 3 O1 4.98110 50 2.23804 -4.98062 0.02621 3 O1 5.46041 51 -3.19390 -4.42863 -0.04716 3 O1 5.46040 52 5.43169 0.55431 0.07431 3 O1 5.46040 53 2.23578 4.98158 0.03461 3 O1 5.46041 54 -4.59398 -0.64439 -2.90015 2 C1 5.47090 55 -1.79470 -4.33807 2.80909 3 O1 5.47090 56 -4.59427 0.64721 -2.89906 3 O1 5.47090 57 2.91330 3.69251 -2.79443 3 O1 5.47090 58 -3.25316 1.84046 4.21307 1 Ca1 5.63208 59 -3.13748 1.84766 -4.29682 1 Ca1 5.63208 60 -0.39658 0.54829 5.66939 3 O1 5.70963 61 -0.56154 0.00467 -5.68194 3 O1 5.70962 62 1.11973 -5.62666 0.01046 2 C1 5.73700 63 5.43140 1.84591 0.07539 2 C1 5.73700 64 -4.99085 1.19549 2.77032 3 O1 5.83202 65 -3.47651 3.69114 -2.88129 3 O1 5.83202 66 -0.39687 1.83988 5.67047 2 C1 5.97469 67 -1.67985 -0.64137 -5.69769 2 C1 5.97469 68 3.63699 -3.78376 2.88340 3 O1 5.98820 69 5.15134 -1.28810 -2.76822 3 O1 5.98820 70 END -------------------------------------------------------------------------------------------------- 10deg -------------------------------------------------------------------------------------------------- TITLE name: Calcium Carbonate (calcite) TITLE formula: CaCO_3 TITLE sites: Ca1,C1,O1 TITLE refer1: wyckoff, vol 1, ch VII, p 362 TITLE refer2: TITLE schoen: D_3d^6 TITLE notes1: wyckoff gives r -3 c which gives 12 near neighbors? TITLE notes2: TITLE notes3: * O K edge energy = 543.10 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 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 6.0 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 0.01 0.2 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -9.5 10.3 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 3 0.001 1 20 Ca 2 4 2.0 2 6 C 1 3 2.0 3 8 O 1 3 6.0 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0 1.11860 -0.64556 0.01466 2 C1 1.29160 1 1.11889 -1.93715 0.01357 3 O1 2.23711 2 2.23691 0.00048 0.03041 3 O1 2.23712 3 -1.73769 -0.64498 -1.44274 1 Ca1 2.34885 4 -0.33903 1.84348 1.41553 1 Ca1 2.34885 5 -0.67693 -1.29413 2.82686 3 O1 3.18185 6 0.83741 1.20152 -2.82475 3 O1 3.18185 7 -2.07588 -2.49100 -0.03033 3 O1 3.24273 8 -3.19503 0.55246 -0.04296 3 O1 3.24272 9 -2.07701 2.49011 -0.02612 3 O1 3.24273 10 1.11777 3.04394 0.01777 3 O1 3.24273 11 -1.79553 -0.64858 2.81220 2 C1 3.39898 12 -0.28119 1.84709 -2.83941 2 C1 3.39898 13 -1.79582 0.64302 2.81329 3 O1 3.39898 14 -0.28035 -1.84242 -2.84253 3 O1 3.39898 15 1.39896 1.19686 2.85718 3 O1 3.39898 16 -1.39950 1.20104 -2.85516 3 O1 3.39897 17 -0.33790 -3.13761 1.41133 1 Ca1 3.45697 18 2.57511 1.84650 -1.38201 1 Ca1 3.45697 19 -3.19532 1.84407 -0.04187 2 C1 3.68950 20 2.51726 1.84290 2.87293 2 C1 4.24106 21 2.51810 -1.84660 2.86983 3 O1 4.24107 22 -2.91384 -1.29462 2.79645 3 O1 4.24106 23 -0.28148 3.13868 -2.83833 3 O1 4.24107 24 -0.28006 -3.13402 -2.84362 2 C1 4.24107 25 2.91443 -1.28858 -2.79863 3 O1 4.24107 26 3.97489 -0.64615 1.47207 1 Ca1 4.28769 27 2.57623 -3.13460 -1.38621 1 Ca1 4.28768 28 1.06076 -0.64915 4.26961 1 Ca1 4.44704 29 1.17644 -0.64196 -4.24029 1 Ca1 4.44704 30 -3.19419 -3.13704 -0.04608 2 C1 4.47727 31 1.11747 4.33554 0.01886 2 C1 4.47727 32 -3.47538 -1.28995 -2.88549 3 O1 4.69769 33 -0.67806 3.68696 2.83106 3 O1 4.69769 34 0.83854 -3.77957 -2.82895 3 O1 4.79493 35 3.63586 1.19734 2.88760 3 O1 4.79493 36 -4.65182 -0.64800 1.35480 1 Ca1 4.88823 37 -1.73881 4.33612 -1.43855 1 Ca1 4.88824 38 2.51839 -3.13820 2.86873 2 C1 4.94168 39 4.03274 -0.64254 -2.78288 2 C1 4.94169 40 -1.39837 -3.78006 -2.85937 3 O1 4.94169 41 1.40008 -3.78424 2.85299 3 O1 4.94168 42 2.51697 3.13450 2.87402 3 O1 4.94168 43 4.03244 0.64906 -2.78179 3 O1 4.94168 44 4.31392 -2.48963 0.05654 3 O1 4.98110 45 -4.31280 -2.49148 -0.06073 3 O1 4.98110 46 0.00112 -4.98110 -0.00420 3 O1 4.98110 47 -4.31392 2.48963 -0.05654 3 O1 4.98110 48 4.31280 2.49148 0.06073 3 O1 4.98110 49 -0.00112 4.98110 0.00420 3 O1 4.98110 50 2.23804 -4.98062 0.02621 3 O1 5.46041 51 -3.19390 -4.42863 -0.04716 3 O1 5.46040 52 5.43169 0.55431 0.07431 3 O1 5.46040 53 2.23578 4.98158 0.03461 3 O1 5.46041 54 -4.59398 -0.64439 -2.90015 2 C1 5.47090 55 -1.79470 -4.33807 2.80909 3 O1 5.47090 56 -4.59427 0.64721 -2.89906 3 O1 5.47090 57 2.91330 3.69251 -2.79443 3 O1 5.47090 58 -3.25316 1.84046 4.21307 1 Ca1 5.63208 59 -3.13748 1.84766 -4.29682 1 Ca1 5.63208 60 -0.39658 0.54829 5.66939 3 O1 5.70963 61 -0.56154 0.00467 -5.68194 3 O1 5.70962 62 1.11973 -5.62666 0.01046 2 C1 5.73700 63 5.43140 1.84591 0.07539 2 C1 5.73700 64 -4.99085 1.19549 2.77032 3 O1 5.83202 65 -3.47651 3.69114 -2.88129 3 O1 5.83202 66 -0.39687 1.83988 5.67047 2 C1 5.97469 67 -1.67985 -0.64137 -5.69769 2 C1 5.97469 68 3.63699 -3.78376 2.88340 3 O1 5.98820 69 5.15134 -1.28810 -2.76822 3 O1 5.98820 70 END -------------------------------------------------------------------------------------------------- 20deg -------------------------------------------------------------------------------------------------- TITLE name: Calcium Carbonate (calcite) TITLE formula: CaCO_3 TITLE sites: Ca1,C1,O1 TITLE refer1: wyckoff, vol 1, ch VII, p 362 TITLE refer2: TITLE schoen: D_3d^6 TITLE notes1: wyckoff gives r -3 c which gives 12 near neighbors? TITLE notes2: TITLE notes3: * O K edge energy = 543.10 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 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 6.0 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 0.01 0.2 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -9.5 10.3 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 3 0.001 1 20 Ca 2 4 2.0 2 6 C 1 3 2.0 3 8 O 1 3 6.0 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0 1.11860 -0.64556 0.01466 2 C1 1.29160 1 1.11889 -1.93715 0.01357 3 O1 2.23711 2 2.23691 0.00048 0.03041 3 O1 2.23712 3 -1.73769 -0.64498 -1.44274 1 Ca1 2.34885 4 -0.33903 1.84348 1.41553 1 Ca1 2.34885 5 -0.67693 -1.29413 2.82686 3 O1 3.18185 6 0.83741 1.20152 -2.82475 3 O1 3.18185 7 -2.07588 -2.49100 -0.03033 3 O1 3.24273 8 -3.19503 0.55246 -0.04296 3 O1 3.24272 9 -2.07701 2.49011 -0.02612 3 O1 3.24273 10 1.11777 3.04394 0.01777 3 O1 3.24273 11 -1.79553 -0.64858 2.81220 2 C1 3.39898 12 -0.28119 1.84709 -2.83941 2 C1 3.39898 13 -1.79582 0.64302 2.81329 3 O1 3.39898 14 -0.28035 -1.84242 -2.84253 3 O1 3.39898 15 1.39896 1.19686 2.85718 3 O1 3.39898 16 -1.39950 1.20104 -2.85516 3 O1 3.39897 17 -0.33790 -3.13761 1.41133 1 Ca1 3.45697 18 2.57511 1.84650 -1.38201 1 Ca1 3.45697 19 -3.19532 1.84407 -0.04187 2 C1 3.68950 20 2.51726 1.84290 2.87293 2 C1 4.24106 21 2.51810 -1.84660 2.86983 3 O1 4.24107 22 -2.91384 -1.29462 2.79645 3 O1 4.24106 23 -0.28148 3.13868 -2.83833 3 O1 4.24107 24 -0.28006 -3.13402 -2.84362 2 C1 4.24107 25 2.91443 -1.28858 -2.79863 3 O1 4.24107 26 3.97489 -0.64615 1.47207 1 Ca1 4.28769 27 2.57623 -3.13460 -1.38621 1 Ca1 4.28768 28 1.06076 -0.64915 4.26961 1 Ca1 4.44704 29 1.17644 -0.64196 -4.24029 1 Ca1 4.44704 30 -3.19419 -3.13704 -0.04608 2 C1 4.47727 31 1.11747 4.33554 0.01886 2 C1 4.47727 32 -3.47538 -1.28995 -2.88549 3 O1 4.69769 33 -0.67806 3.68696 2.83106 3 O1 4.69769 34 0.83854 -3.77957 -2.82895 3 O1 4.79493 35 3.63586 1.19734 2.88760 3 O1 4.79493 36 -4.65182 -0.64800 1.35480 1 Ca1 4.88823 37 -1.73881 4.33612 -1.43855 1 Ca1 4.88824 38 2.51839 -3.13820 2.86873 2 C1 4.94168 39 4.03274 -0.64254 -2.78288 2 C1 4.94169 40 -1.39837 -3.78006 -2.85937 3 O1 4.94169 41 1.40008 -3.78424 2.85299 3 O1 4.94168 42 2.51697 3.13450 2.87402 3 O1 4.94168 43 4.03244 0.64906 -2.78179 3 O1 4.94168 44 4.31392 -2.48963 0.05654 3 O1 4.98110 45 -4.31280 -2.49148 -0.06073 3 O1 4.98110 46 0.00112 -4.98110 -0.00420 3 O1 4.98110 47 -4.31392 2.48963 -0.05654 3 O1 4.98110 48 4.31280 2.49148 0.06073 3 O1 4.98110 49 -0.00112 4.98110 0.00420 3 O1 4.98110 50 2.23804 -4.98062 0.02621 3 O1 5.46041 51 -3.19390 -4.42863 -0.04716 3 O1 5.46040 52 5.43169 0.55431 0.07431 3 O1 5.46040 53 2.23578 4.98158 0.03461 3 O1 5.46041 54 -4.59398 -0.64439 -2.90015 2 C1 5.47090 55 -1.79470 -4.33807 2.80909 3 O1 5.47090 56 -4.59427 0.64721 -2.89906 3 O1 5.47090 57 2.91330 3.69251 -2.79443 3 O1 5.47090 58 -3.25316 1.84046 4.21307 1 Ca1 5.63208 59 -3.13748 1.84766 -4.29682 1 Ca1 5.63208 60 -0.39658 0.54829 5.66939 3 O1 5.70963 61 -0.56154 0.00467 -5.68194 3 O1 5.70962 62 1.11973 -5.62666 0.01046 2 C1 5.73700 63 5.43140 1.84591 0.07539 2 C1 5.73700 64 -4.99085 1.19549 2.77032 3 O1 5.83202 65 -3.47651 3.69114 -2.88129 3 O1 5.83202 66 -0.39687 1.83988 5.67047 2 C1 5.97469 67 -1.67985 -0.64137 -5.69769 2 C1 5.97469 68 3.63699 -3.78376 2.88340 3 O1 5.98820 69 5.15134 -1.28810 -2.76822 3 O1 5.98820 70 END -------------------------------------------------------------------------------------------------- 30deg -------------------------------------------------------------------------------------------------- TITLE name: Calcium Carbonate (calcite) TITLE formula: CaCO_3 TITLE sites: Ca1,C1,O1 TITLE refer1: wyckoff, vol 1, ch VII, p 362 TITLE refer2: TITLE schoen: D_3d^6 TITLE notes1: wyckoff gives r -3 c which gives 12 near neighbors? TITLE notes2: TITLE notes3: * O K edge energy = 543.10 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 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 6.0 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 0.01 0.2 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -9.5 10.3 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 3 0.001 1 20 Ca 2 4 2.0 2 6 C 1 3 2.0 3 8 O 1 3 6.0 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0 1.11860 -0.64556 0.01466 2 C1 1.29160 1 1.11889 -1.93715 0.01357 3 O1 2.23711 2 2.23691 0.00048 0.03041 3 O1 2.23712 3 -1.73769 -0.64498 -1.44274 1 Ca1 2.34885 4 -0.33903 1.84348 1.41553 1 Ca1 2.34885 5 -0.67693 -1.29413 2.82686 3 O1 3.18185 6 0.83741 1.20152 -2.82475 3 O1 3.18185 7 -2.07588 -2.49100 -0.03033 3 O1 3.24273 8 -3.19503 0.55246 -0.04296 3 O1 3.24272 9 -2.07701 2.49011 -0.02612 3 O1 3.24273 10 1.11777 3.04394 0.01777 3 O1 3.24273 11 -1.79553 -0.64858 2.81220 2 C1 3.39898 12 -0.28119 1.84709 -2.83941 2 C1 3.39898 13 -1.79582 0.64302 2.81329 3 O1 3.39898 14 -0.28035 -1.84242 -2.84253 3 O1 3.39898 15 1.39896 1.19686 2.85718 3 O1 3.39898 16 -1.39950 1.20104 -2.85516 3 O1 3.39897 17 -0.33790 -3.13761 1.41133 1 Ca1 3.45697 18 2.57511 1.84650 -1.38201 1 Ca1 3.45697 19 -3.19532 1.84407 -0.04187 2 C1 3.68950 20 2.51726 1.84290 2.87293 2 C1 4.24106 21 2.51810 -1.84660 2.86983 3 O1 4.24107 22 -2.91384 -1.29462 2.79645 3 O1 4.24106 23 -0.28148 3.13868 -2.83833 3 O1 4.24107 24 -0.28006 -3.13402 -2.84362 2 C1 4.24107 25 2.91443 -1.28858 -2.79863 3 O1 4.24107 26 3.97489 -0.64615 1.47207 1 Ca1 4.28769 27 2.57623 -3.13460 -1.38621 1 Ca1 4.28768 28 1.06076 -0.64915 4.26961 1 Ca1 4.44704 29 1.17644 -0.64196 -4.24029 1 Ca1 4.44704 30 -3.19419 -3.13704 -0.04608 2 C1 4.47727 31 1.11747 4.33554 0.01886 2 C1 4.47727 32 -3.47538 -1.28995 -2.88549 3 O1 4.69769 33 -0.67806 3.68696 2.83106 3 O1 4.69769 34 0.83854 -3.77957 -2.82895 3 O1 4.79493 35 3.63586 1.19734 2.88760 3 O1 4.79493 36 -4.65182 -0.64800 1.35480 1 Ca1 4.88823 37 -1.73881 4.33612 -1.43855 1 Ca1 4.88824 38 2.51839 -3.13820 2.86873 2 C1 4.94168 39 4.03274 -0.64254 -2.78288 2 C1 4.94169 40 -1.39837 -3.78006 -2.85937 3 O1 4.94169 41 1.40008 -3.78424 2.85299 3 O1 4.94168 42 2.51697 3.13450 2.87402 3 O1 4.94168 43 4.03244 0.64906 -2.78179 3 O1 4.94168 44 4.31392 -2.48963 0.05654 3 O1 4.98110 45 -4.31280 -2.49148 -0.06073 3 O1 4.98110 46 0.00112 -4.98110 -0.00420 3 O1 4.98110 47 -4.31392 2.48963 -0.05654 3 O1 4.98110 48 4.31280 2.49148 0.06073 3 O1 4.98110 49 -0.00112 4.98110 0.00420 3 O1 4.98110 50 2.23804 -4.98062 0.02621 3 O1 5.46041 51 -3.19390 -4.42863 -0.04716 3 O1 5.46040 52 5.43169 0.55431 0.07431 3 O1 5.46040 53 2.23578 4.98158 0.03461 3 O1 5.46041 54 -4.59398 -0.64439 -2.90015 2 C1 5.47090 55 -1.79470 -4.33807 2.80909 3 O1 5.47090 56 -4.59427 0.64721 -2.89906 3 O1 5.47090 57 2.91330 3.69251 -2.79443 3 O1 5.47090 58 -3.25316 1.84046 4.21307 1 Ca1 5.63208 59 -3.13748 1.84766 -4.29682 1 Ca1 5.63208 60 -0.39658 0.54829 5.66939 3 O1 5.70963 61 -0.56154 0.00467 -5.68194 3 O1 5.70962 62 1.11973 -5.62666 0.01046 2 C1 5.73700 63 5.43140 1.84591 0.07539 2 C1 5.73700 64 -4.99085 1.19549 2.77032 3 O1 5.83202 65 -3.47651 3.69114 -2.88129 3 O1 5.83202 66 -0.39687 1.83988 5.67047 2 C1 5.97469 67 -1.67985 -0.64137 -5.69769 2 C1 5.97469 68 3.63699 -3.78376 2.88340 3 O1 5.98820 69 5.15134 -1.28810 -2.76822 3 O1 5.98820 70 END -------------------------------------------------------------------------------------------------- 40deg -------------------------------------------------------------------------------------------------- TITLE name: Calcium Carbonate (calcite) TITLE formula: CaCO_3 TITLE sites: Ca1,C1,O1 TITLE refer1: wyckoff, vol 1, ch VII, p 362 TITLE refer2: TITLE schoen: D_3d^6 TITLE notes1: wyckoff gives r -3 c which gives 12 near neighbors? TITLE notes2: TITLE notes3: * O K edge energy = 543.10 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 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 6.0 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 0.01 0.2 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -9.5 10.3 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 3 0.001 1 20 Ca 2 4 2.0 2 6 C 1 3 2.0 3 8 O 1 3 6.0 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0 1.11860 -0.64556 0.01466 2 C1 1.29160 1 1.11889 -1.93715 0.01357 3 O1 2.23711 2 2.23691 0.00048 0.03041 3 O1 2.23712 3 -1.73769 -0.64498 -1.44274 1 Ca1 2.34885 4 -0.33903 1.84348 1.41553 1 Ca1 2.34885 5 -0.67693 -1.29413 2.82686 3 O1 3.18185 6 0.83741 1.20152 -2.82475 3 O1 3.18185 7 -2.07588 -2.49100 -0.03033 3 O1 3.24273 8 -3.19503 0.55246 -0.04296 3 O1 3.24272 9 -2.07701 2.49011 -0.02612 3 O1 3.24273 10 1.11777 3.04394 0.01777 3 O1 3.24273 11 -1.79553 -0.64858 2.81220 2 C1 3.39898 12 -0.28119 1.84709 -2.83941 2 C1 3.39898 13 -1.79582 0.64302 2.81329 3 O1 3.39898 14 -0.28035 -1.84242 -2.84253 3 O1 3.39898 15 1.39896 1.19686 2.85718 3 O1 3.39898 16 -1.39950 1.20104 -2.85516 3 O1 3.39897 17 -0.33790 -3.13761 1.41133 1 Ca1 3.45697 18 2.57511 1.84650 -1.38201 1 Ca1 3.45697 19 -3.19532 1.84407 -0.04187 2 C1 3.68950 20 2.51726 1.84290 2.87293 2 C1 4.24106 21 2.51810 -1.84660 2.86983 3 O1 4.24107 22 -2.91384 -1.29462 2.79645 3 O1 4.24106 23 -0.28148 3.13868 -2.83833 3 O1 4.24107 24 -0.28006 -3.13402 -2.84362 2 C1 4.24107 25 2.91443 -1.28858 -2.79863 3 O1 4.24107 26 3.97489 -0.64615 1.47207 1 Ca1 4.28769 27 2.57623 -3.13460 -1.38621 1 Ca1 4.28768 28 1.06076 -0.64915 4.26961 1 Ca1 4.44704 29 1.17644 -0.64196 -4.24029 1 Ca1 4.44704 30 -3.19419 -3.13704 -0.04608 2 C1 4.47727 31 1.11747 4.33554 0.01886 2 C1 4.47727 32 -3.47538 -1.28995 -2.88549 3 O1 4.69769 33 -0.67806 3.68696 2.83106 3 O1 4.69769 34 0.83854 -3.77957 -2.82895 3 O1 4.79493 35 3.63586 1.19734 2.88760 3 O1 4.79493 36 -4.65182 -0.64800 1.35480 1 Ca1 4.88823 37 -1.73881 4.33612 -1.43855 1 Ca1 4.88824 38 2.51839 -3.13820 2.86873 2 C1 4.94168 39 4.03274 -0.64254 -2.78288 2 C1 4.94169 40 -1.39837 -3.78006 -2.85937 3 O1 4.94169 41 1.40008 -3.78424 2.85299 3 O1 4.94168 42 2.51697 3.13450 2.87402 3 O1 4.94168 43 4.03244 0.64906 -2.78179 3 O1 4.94168 44 4.31392 -2.48963 0.05654 3 O1 4.98110 45 -4.31280 -2.49148 -0.06073 3 O1 4.98110 46 0.00112 -4.98110 -0.00420 3 O1 4.98110 47 -4.31392 2.48963 -0.05654 3 O1 4.98110 48 4.31280 2.49148 0.06073 3 O1 4.98110 49 -0.00112 4.98110 0.00420 3 O1 4.98110 50 2.23804 -4.98062 0.02621 3 O1 5.46041 51 -3.19390 -4.42863 -0.04716 3 O1 5.46040 52 5.43169 0.55431 0.07431 3 O1 5.46040 53 2.23578 4.98158 0.03461 3 O1 5.46041 54 -4.59398 -0.64439 -2.90015 2 C1 5.47090 55 -1.79470 -4.33807 2.80909 3 O1 5.47090 56 -4.59427 0.64721 -2.89906 3 O1 5.47090 57 2.91330 3.69251 -2.79443 3 O1 5.47090 58 -3.25316 1.84046 4.21307 1 Ca1 5.63208 59 -3.13748 1.84766 -4.29682 1 Ca1 5.63208 60 -0.39658 0.54829 5.66939 3 O1 5.70963 61 -0.56154 0.00467 -5.68194 3 O1 5.70962 62 1.11973 -5.62666 0.01046 2 C1 5.73700 63 5.43140 1.84591 0.07539 2 C1 5.73700 64 -4.99085 1.19549 2.77032 3 O1 5.83202 65 -3.47651 3.69114 -2.88129 3 O1 5.83202 66 -0.39687 1.83988 5.67047 2 C1 5.97469 67 -1.67985 -0.64137 -5.69769 2 C1 5.97469 68 3.63699 -3.78376 2.88340 3 O1 5.98820 69 5.15134 -1.28810 -2.76822 3 O1 5.98820 70 END -------------------------------------------------------------------------------------------------- 50deg -------------------------------------------------------------------------------------------------- TITLE name: Calcium Carbonate (calcite) TITLE formula: CaCO_3 TITLE sites: Ca1,C1,O1 TITLE refer1: wyckoff, vol 1, ch VII, p 362 TITLE refer2: TITLE schoen: D_3d^6 TITLE notes1: wyckoff gives r -3 c which gives 12 near neighbors? TITLE notes2: TITLE notes3: * O K edge energy = 543.10 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 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 6.0 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 0.01 0.2 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -9.5 10.3 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 3 0.001 1 20 Ca 2 4 2.0 2 6 C 1 3 2.0 3 8 O 1 3 6.0 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0 1.11860 -0.64556 0.01466 2 C1 1.29160 1 1.11889 -1.93715 0.01357 3 O1 2.23711 2 2.23691 0.00048 0.03041 3 O1 2.23712 3 -1.73769 -0.64498 -1.44274 1 Ca1 2.34885 4 -0.33903 1.84348 1.41553 1 Ca1 2.34885 5 -0.67693 -1.29413 2.82686 3 O1 3.18185 6 0.83741 1.20152 -2.82475 3 O1 3.18185 7 -2.07588 -2.49100 -0.03033 3 O1 3.24273 8 -3.19503 0.55246 -0.04296 3 O1 3.24272 9 -2.07701 2.49011 -0.02612 3 O1 3.24273 10 1.11777 3.04394 0.01777 3 O1 3.24273 11 -1.79553 -0.64858 2.81220 2 C1 3.39898 12 -0.28119 1.84709 -2.83941 2 C1 3.39898 13 -1.79582 0.64302 2.81329 3 O1 3.39898 14 -0.28035 -1.84242 -2.84253 3 O1 3.39898 15 1.39896 1.19686 2.85718 3 O1 3.39898 16 -1.39950 1.20104 -2.85516 3 O1 3.39897 17 -0.33790 -3.13761 1.41133 1 Ca1 3.45697 18 2.57511 1.84650 -1.38201 1 Ca1 3.45697 19 -3.19532 1.84407 -0.04187 2 C1 3.68950 20 2.51726 1.84290 2.87293 2 C1 4.24106 21 2.51810 -1.84660 2.86983 3 O1 4.24107 22 -2.91384 -1.29462 2.79645 3 O1 4.24106 23 -0.28148 3.13868 -2.83833 3 O1 4.24107 24 -0.28006 -3.13402 -2.84362 2 C1 4.24107 25 2.91443 -1.28858 -2.79863 3 O1 4.24107 26 3.97489 -0.64615 1.47207 1 Ca1 4.28769 27 2.57623 -3.13460 -1.38621 1 Ca1 4.28768 28 1.06076 -0.64915 4.26961 1 Ca1 4.44704 29 1.17644 -0.64196 -4.24029 1 Ca1 4.44704 30 -3.19419 -3.13704 -0.04608 2 C1 4.47727 31 1.11747 4.33554 0.01886 2 C1 4.47727 32 -3.47538 -1.28995 -2.88549 3 O1 4.69769 33 -0.67806 3.68696 2.83106 3 O1 4.69769 34 0.83854 -3.77957 -2.82895 3 O1 4.79493 35 3.63586 1.19734 2.88760 3 O1 4.79493 36 -4.65182 -0.64800 1.35480 1 Ca1 4.88823 37 -1.73881 4.33612 -1.43855 1 Ca1 4.88824 38 2.51839 -3.13820 2.86873 2 C1 4.94168 39 4.03274 -0.64254 -2.78288 2 C1 4.94169 40 -1.39837 -3.78006 -2.85937 3 O1 4.94169 41 1.40008 -3.78424 2.85299 3 O1 4.94168 42 2.51697 3.13450 2.87402 3 O1 4.94168 43 4.03244 0.64906 -2.78179 3 O1 4.94168 44 4.31392 -2.48963 0.05654 3 O1 4.98110 45 -4.31280 -2.49148 -0.06073 3 O1 4.98110 46 0.00112 -4.98110 -0.00420 3 O1 4.98110 47 -4.31392 2.48963 -0.05654 3 O1 4.98110 48 4.31280 2.49148 0.06073 3 O1 4.98110 49 -0.00112 4.98110 0.00420 3 O1 4.98110 50 2.23804 -4.98062 0.02621 3 O1 5.46041 51 -3.19390 -4.42863 -0.04716 3 O1 5.46040 52 5.43169 0.55431 0.07431 3 O1 5.46040 53 2.23578 4.98158 0.03461 3 O1 5.46041 54 -4.59398 -0.64439 -2.90015 2 C1 5.47090 55 -1.79470 -4.33807 2.80909 3 O1 5.47090 56 -4.59427 0.64721 -2.89906 3 O1 5.47090 57 2.91330 3.69251 -2.79443 3 O1 5.47090 58 -3.25316 1.84046 4.21307 1 Ca1 5.63208 59 -3.13748 1.84766 -4.29682 1 Ca1 5.63208 60 -0.39658 0.54829 5.66939 3 O1 5.70963 61 -0.56154 0.00467 -5.68194 3 O1 5.70962 62 1.11973 -5.62666 0.01046 2 C1 5.73700 63 5.43140 1.84591 0.07539 2 C1 5.73700 64 -4.99085 1.19549 2.77032 3 O1 5.83202 65 -3.47651 3.69114 -2.88129 3 O1 5.83202 66 -0.39687 1.83988 5.67047 2 C1 5.97469 67 -1.67985 -0.64137 -5.69769 2 C1 5.97469 68 3.63699 -3.78376 2.88340 3 O1 5.98820 69 5.15134 -1.28810 -2.76822 3 O1 5.98820 70 END -------------------------------------------------------------------------------------------------- 60deg -------------------------------------------------------------------------------------------------- TITLE name: Calcium Carbonate (calcite) TITLE formula: CaCO_3 TITLE sites: Ca1,C1,O1 TITLE refer1: wyckoff, vol 1, ch VII, p 362 TITLE refer2: TITLE schoen: D_3d^6 TITLE notes1: wyckoff gives r -3 c which gives 12 near neighbors? TITLE notes2: TITLE notes3: * O K edge energy = 543.10 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 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 6.0 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 0.01 0.2 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -9.5 10.3 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 3 0.001 1 20 Ca 2 4 2.0 2 6 C 1 3 2.0 3 8 O 1 3 6.0 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0 1.11860 -0.64556 0.01466 2 C1 1.29160 1 1.11889 -1.93715 0.01357 3 O1 2.23711 2 2.23691 0.00048 0.03041 3 O1 2.23712 3 -1.73769 -0.64498 -1.44274 1 Ca1 2.34885 4 -0.33903 1.84348 1.41553 1 Ca1 2.34885 5 -0.67693 -1.29413 2.82686 3 O1 3.18185 6 0.83741 1.20152 -2.82475 3 O1 3.18185 7 -2.07588 -2.49100 -0.03033 3 O1 3.24273 8 -3.19503 0.55246 -0.04296 3 O1 3.24272 9 -2.07701 2.49011 -0.02612 3 O1 3.24273 10 1.11777 3.04394 0.01777 3 O1 3.24273 11 -1.79553 -0.64858 2.81220 2 C1 3.39898 12 -0.28119 1.84709 -2.83941 2 C1 3.39898 13 -1.79582 0.64302 2.81329 3 O1 3.39898 14 -0.28035 -1.84242 -2.84253 3 O1 3.39898 15 1.39896 1.19686 2.85718 3 O1 3.39898 16 -1.39950 1.20104 -2.85516 3 O1 3.39897 17 -0.33790 -3.13761 1.41133 1 Ca1 3.45697 18 2.57511 1.84650 -1.38201 1 Ca1 3.45697 19 -3.19532 1.84407 -0.04187 2 C1 3.68950 20 2.51726 1.84290 2.87293 2 C1 4.24106 21 2.51810 -1.84660 2.86983 3 O1 4.24107 22 -2.91384 -1.29462 2.79645 3 O1 4.24106 23 -0.28148 3.13868 -2.83833 3 O1 4.24107 24 -0.28006 -3.13402 -2.84362 2 C1 4.24107 25 2.91443 -1.28858 -2.79863 3 O1 4.24107 26 3.97489 -0.64615 1.47207 1 Ca1 4.28769 27 2.57623 -3.13460 -1.38621 1 Ca1 4.28768 28 1.06076 -0.64915 4.26961 1 Ca1 4.44704 29 1.17644 -0.64196 -4.24029 1 Ca1 4.44704 30 -3.19419 -3.13704 -0.04608 2 C1 4.47727 31 1.11747 4.33554 0.01886 2 C1 4.47727 32 -3.47538 -1.28995 -2.88549 3 O1 4.69769 33 -0.67806 3.68696 2.83106 3 O1 4.69769 34 0.83854 -3.77957 -2.82895 3 O1 4.79493 35 3.63586 1.19734 2.88760 3 O1 4.79493 36 -4.65182 -0.64800 1.35480 1 Ca1 4.88823 37 -1.73881 4.33612 -1.43855 1 Ca1 4.88824 38 2.51839 -3.13820 2.86873 2 C1 4.94168 39 4.03274 -0.64254 -2.78288 2 C1 4.94169 40 -1.39837 -3.78006 -2.85937 3 O1 4.94169 41 1.40008 -3.78424 2.85299 3 O1 4.94168 42 2.51697 3.13450 2.87402 3 O1 4.94168 43 4.03244 0.64906 -2.78179 3 O1 4.94168 44 4.31392 -2.48963 0.05654 3 O1 4.98110 45 -4.31280 -2.49148 -0.06073 3 O1 4.98110 46 0.00112 -4.98110 -0.00420 3 O1 4.98110 47 -4.31392 2.48963 -0.05654 3 O1 4.98110 48 4.31280 2.49148 0.06073 3 O1 4.98110 49 -0.00112 4.98110 0.00420 3 O1 4.98110 50 2.23804 -4.98062 0.02621 3 O1 5.46041 51 -3.19390 -4.42863 -0.04716 3 O1 5.46040 52 5.43169 0.55431 0.07431 3 O1 5.46040 53 2.23578 4.98158 0.03461 3 O1 5.46041 54 -4.59398 -0.64439 -2.90015 2 C1 5.47090 55 -1.79470 -4.33807 2.80909 3 O1 5.47090 56 -4.59427 0.64721 -2.89906 3 O1 5.47090 57 2.91330 3.69251 -2.79443 3 O1 5.47090 58 -3.25316 1.84046 4.21307 1 Ca1 5.63208 59 -3.13748 1.84766 -4.29682 1 Ca1 5.63208 60 -0.39658 0.54829 5.66939 3 O1 5.70963 61 -0.56154 0.00467 -5.68194 3 O1 5.70962 62 1.11973 -5.62666 0.01046 2 C1 5.73700 63 5.43140 1.84591 0.07539 2 C1 5.73700 64 -4.99085 1.19549 2.77032 3 O1 5.83202 65 -3.47651 3.69114 -2.88129 3 O1 5.83202 66 -0.39687 1.83988 5.67047 2 C1 5.97469 67 -1.67985 -0.64137 -5.69769 2 C1 5.97469 68 3.63699 -3.78376 2.88340 3 O1 5.98820 69 5.15134 -1.28810 -2.76822 3 O1 5.98820 70 END -------------------------------------------------------------------------------------------------- 70deg -------------------------------------------------------------------------------------------------- TITLE name: Calcium Carbonate (calcite) TITLE formula: CaCO_3 TITLE sites: Ca1,C1,O1 TITLE refer1: wyckoff, vol 1, ch VII, p 362 TITLE refer2: TITLE schoen: D_3d^6 TITLE notes1: wyckoff gives r -3 c which gives 12 near neighbors? TITLE notes2: TITLE notes3: * O K edge energy = 543.10 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 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 6.0 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 0.01 0.2 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -9.5 10.3 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 3 0.001 1 20 Ca 2 4 2.0 2 6 C 1 3 2.0 3 8 O 1 3 6.0 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0 1.11860 -0.64556 0.01466 2 C1 1.29160 1 1.11889 -1.93715 0.01357 3 O1 2.23711 2 2.23691 0.00048 0.03041 3 O1 2.23712 3 -1.73769 -0.64498 -1.44274 1 Ca1 2.34885 4 -0.33903 1.84348 1.41553 1 Ca1 2.34885 5 -0.67693 -1.29413 2.82686 3 O1 3.18185 6 0.83741 1.20152 -2.82475 3 O1 3.18185 7 -2.07588 -2.49100 -0.03033 3 O1 3.24273 8 -3.19503 0.55246 -0.04296 3 O1 3.24272 9 -2.07701 2.49011 -0.02612 3 O1 3.24273 10 1.11777 3.04394 0.01777 3 O1 3.24273 11 -1.79553 -0.64858 2.81220 2 C1 3.39898 12 -0.28119 1.84709 -2.83941 2 C1 3.39898 13 -1.79582 0.64302 2.81329 3 O1 3.39898 14 -0.28035 -1.84242 -2.84253 3 O1 3.39898 15 1.39896 1.19686 2.85718 3 O1 3.39898 16 -1.39950 1.20104 -2.85516 3 O1 3.39897 17 -0.33790 -3.13761 1.41133 1 Ca1 3.45697 18 2.57511 1.84650 -1.38201 1 Ca1 3.45697 19 -3.19532 1.84407 -0.04187 2 C1 3.68950 20 2.51726 1.84290 2.87293 2 C1 4.24106 21 2.51810 -1.84660 2.86983 3 O1 4.24107 22 -2.91384 -1.29462 2.79645 3 O1 4.24106 23 -0.28148 3.13868 -2.83833 3 O1 4.24107 24 -0.28006 -3.13402 -2.84362 2 C1 4.24107 25 2.91443 -1.28858 -2.79863 3 O1 4.24107 26 3.97489 -0.64615 1.47207 1 Ca1 4.28769 27 2.57623 -3.13460 -1.38621 1 Ca1 4.28768 28 1.06076 -0.64915 4.26961 1 Ca1 4.44704 29 1.17644 -0.64196 -4.24029 1 Ca1 4.44704 30 -3.19419 -3.13704 -0.04608 2 C1 4.47727 31 1.11747 4.33554 0.01886 2 C1 4.47727 32 -3.47538 -1.28995 -2.88549 3 O1 4.69769 33 -0.67806 3.68696 2.83106 3 O1 4.69769 34 0.83854 -3.77957 -2.82895 3 O1 4.79493 35 3.63586 1.19734 2.88760 3 O1 4.79493 36 -4.65182 -0.64800 1.35480 1 Ca1 4.88823 37 -1.73881 4.33612 -1.43855 1 Ca1 4.88824 38 2.51839 -3.13820 2.86873 2 C1 4.94168 39 4.03274 -0.64254 -2.78288 2 C1 4.94169 40 -1.39837 -3.78006 -2.85937 3 O1 4.94169 41 1.40008 -3.78424 2.85299 3 O1 4.94168 42 2.51697 3.13450 2.87402 3 O1 4.94168 43 4.03244 0.64906 -2.78179 3 O1 4.94168 44 4.31392 -2.48963 0.05654 3 O1 4.98110 45 -4.31280 -2.49148 -0.06073 3 O1 4.98110 46 0.00112 -4.98110 -0.00420 3 O1 4.98110 47 -4.31392 2.48963 -0.05654 3 O1 4.98110 48 4.31280 2.49148 0.06073 3 O1 4.98110 49 -0.00112 4.98110 0.00420 3 O1 4.98110 50 2.23804 -4.98062 0.02621 3 O1 5.46041 51 -3.19390 -4.42863 -0.04716 3 O1 5.46040 52 5.43169 0.55431 0.07431 3 O1 5.46040 53 2.23578 4.98158 0.03461 3 O1 5.46041 54 -4.59398 -0.64439 -2.90015 2 C1 5.47090 55 -1.79470 -4.33807 2.80909 3 O1 5.47090 56 -4.59427 0.64721 -2.89906 3 O1 5.47090 57 2.91330 3.69251 -2.79443 3 O1 5.47090 58 -3.25316 1.84046 4.21307 1 Ca1 5.63208 59 -3.13748 1.84766 -4.29682 1 Ca1 5.63208 60 -0.39658 0.54829 5.66939 3 O1 5.70963 61 -0.56154 0.00467 -5.68194 3 O1 5.70962 62 1.11973 -5.62666 0.01046 2 C1 5.73700 63 5.43140 1.84591 0.07539 2 C1 5.73700 64 -4.99085 1.19549 2.77032 3 O1 5.83202 65 -3.47651 3.69114 -2.88129 3 O1 5.83202 66 -0.39687 1.83988 5.67047 2 C1 5.97469 67 -1.67985 -0.64137 -5.69769 2 C1 5.97469 68 3.63699 -3.78376 2.88340 3 O1 5.98820 69 5.15134 -1.28810 -2.76822 3 O1 5.98820 70 END -------------------------------------------------------------------------------------------------- 80deg -------------------------------------------------------------------------------------------------- TITLE name: Calcium Carbonate (calcite) TITLE formula: CaCO_3 TITLE sites: Ca1,C1,O1 TITLE refer1: wyckoff, vol 1, ch VII, p 362 TITLE refer2: TITLE schoen: D_3d^6 TITLE notes1: wyckoff gives r -3 c which gives 12 near neighbors? TITLE notes2: TITLE notes3: * O K edge energy = 543.10 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 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 6.0 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 0.01 0.2 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -9.5 10.3 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 3 0.001 1 20 Ca 2 4 2.0 2 6 C 1 3 2.0 3 8 O 1 3 6.0 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0 1.11860 -0.64556 0.01466 2 C1 1.29160 1 1.11889 -1.93715 0.01357 3 O1 2.23711 2 2.23691 0.00048 0.03041 3 O1 2.23712 3 -1.73769 -0.64498 -1.44274 1 Ca1 2.34885 4 -0.33903 1.84348 1.41553 1 Ca1 2.34885 5 -0.67693 -1.29413 2.82686 3 O1 3.18185 6 0.83741 1.20152 -2.82475 3 O1 3.18185 7 -2.07588 -2.49100 -0.03033 3 O1 3.24273 8 -3.19503 0.55246 -0.04296 3 O1 3.24272 9 -2.07701 2.49011 -0.02612 3 O1 3.24273 10 1.11777 3.04394 0.01777 3 O1 3.24273 11 -1.79553 -0.64858 2.81220 2 C1 3.39898 12 -0.28119 1.84709 -2.83941 2 C1 3.39898 13 -1.79582 0.64302 2.81329 3 O1 3.39898 14 -0.28035 -1.84242 -2.84253 3 O1 3.39898 15 1.39896 1.19686 2.85718 3 O1 3.39898 16 -1.39950 1.20104 -2.85516 3 O1 3.39897 17 -0.33790 -3.13761 1.41133 1 Ca1 3.45697 18 2.57511 1.84650 -1.38201 1 Ca1 3.45697 19 -3.19532 1.84407 -0.04187 2 C1 3.68950 20 2.51726 1.84290 2.87293 2 C1 4.24106 21 2.51810 -1.84660 2.86983 3 O1 4.24107 22 -2.91384 -1.29462 2.79645 3 O1 4.24106 23 -0.28148 3.13868 -2.83833 3 O1 4.24107 24 -0.28006 -3.13402 -2.84362 2 C1 4.24107 25 2.91443 -1.28858 -2.79863 3 O1 4.24107 26 3.97489 -0.64615 1.47207 1 Ca1 4.28769 27 2.57623 -3.13460 -1.38621 1 Ca1 4.28768 28 1.06076 -0.64915 4.26961 1 Ca1 4.44704 29 1.17644 -0.64196 -4.24029 1 Ca1 4.44704 30 -3.19419 -3.13704 -0.04608 2 C1 4.47727 31 1.11747 4.33554 0.01886 2 C1 4.47727 32 -3.47538 -1.28995 -2.88549 3 O1 4.69769 33 -0.67806 3.68696 2.83106 3 O1 4.69769 34 0.83854 -3.77957 -2.82895 3 O1 4.79493 35 3.63586 1.19734 2.88760 3 O1 4.79493 36 -4.65182 -0.64800 1.35480 1 Ca1 4.88823 37 -1.73881 4.33612 -1.43855 1 Ca1 4.88824 38 2.51839 -3.13820 2.86873 2 C1 4.94168 39 4.03274 -0.64254 -2.78288 2 C1 4.94169 40 -1.39837 -3.78006 -2.85937 3 O1 4.94169 41 1.40008 -3.78424 2.85299 3 O1 4.94168 42 2.51697 3.13450 2.87402 3 O1 4.94168 43 4.03244 0.64906 -2.78179 3 O1 4.94168 44 4.31392 -2.48963 0.05654 3 O1 4.98110 45 -4.31280 -2.49148 -0.06073 3 O1 4.98110 46 0.00112 -4.98110 -0.00420 3 O1 4.98110 47 -4.31392 2.48963 -0.05654 3 O1 4.98110 48 4.31280 2.49148 0.06073 3 O1 4.98110 49 -0.00112 4.98110 0.00420 3 O1 4.98110 50 2.23804 -4.98062 0.02621 3 O1 5.46041 51 -3.19390 -4.42863 -0.04716 3 O1 5.46040 52 5.43169 0.55431 0.07431 3 O1 5.46040 53 2.23578 4.98158 0.03461 3 O1 5.46041 54 -4.59398 -0.64439 -2.90015 2 C1 5.47090 55 -1.79470 -4.33807 2.80909 3 O1 5.47090 56 -4.59427 0.64721 -2.89906 3 O1 5.47090 57 2.91330 3.69251 -2.79443 3 O1 5.47090 58 -3.25316 1.84046 4.21307 1 Ca1 5.63208 59 -3.13748 1.84766 -4.29682 1 Ca1 5.63208 60 -0.39658 0.54829 5.66939 3 O1 5.70963 61 -0.56154 0.00467 -5.68194 3 O1 5.70962 62 1.11973 -5.62666 0.01046 2 C1 5.73700 63 5.43140 1.84591 0.07539 2 C1 5.73700 64 -4.99085 1.19549 2.77032 3 O1 5.83202 65 -3.47651 3.69114 -2.88129 3 O1 5.83202 66 -0.39687 1.83988 5.67047 2 C1 5.97469 67 -1.67985 -0.64137 -5.69769 2 C1 5.97469 68 3.63699 -3.78376 2.88340 3 O1 5.98820 69 5.15134 -1.28810 -2.76822 3 O1 5.98820 70 END -------------------------------------------------------------------------------------------------- 90deg -------------------------------------------------------------------------------------------------- TITLE name: Calcium Carbonate (calcite) TITLE formula: CaCO_3 TITLE sites: Ca1,C1,O1 TITLE refer1: wyckoff, vol 1, ch VII, p 362 TITLE refer2: TITLE schoen: D_3d^6 TITLE notes1: wyckoff gives r -3 c which gives 12 near neighbors? TITLE notes2: TITLE notes3: * O K edge energy = 543.10 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 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 6.0 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 0.01 0.2 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -9.5 10.3 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 3 0.001 1 20 Ca 2 4 2.0 2 6 C 1 3 2.0 3 8 O 1 3 6.0 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0 1.11860 -0.64556 0.01466 2 C1 1.29160 1 1.11889 -1.93715 0.01357 3 O1 2.23711 2 2.23691 0.00048 0.03041 3 O1 2.23712 3 -1.73769 -0.64498 -1.44274 1 Ca1 2.34885 4 -0.33903 1.84348 1.41553 1 Ca1 2.34885 5 -0.67693 -1.29413 2.82686 3 O1 3.18185 6 0.83741 1.20152 -2.82475 3 O1 3.18185 7 -2.07588 -2.49100 -0.03033 3 O1 3.24273 8 -3.19503 0.55246 -0.04296 3 O1 3.24272 9 -2.07701 2.49011 -0.02612 3 O1 3.24273 10 1.11777 3.04394 0.01777 3 O1 3.24273 11 -1.79553 -0.64858 2.81220 2 C1 3.39898 12 -0.28119 1.84709 -2.83941 2 C1 3.39898 13 -1.79582 0.64302 2.81329 3 O1 3.39898 14 -0.28035 -1.84242 -2.84253 3 O1 3.39898 15 1.39896 1.19686 2.85718 3 O1 3.39898 16 -1.39950 1.20104 -2.85516 3 O1 3.39897 17 -0.33790 -3.13761 1.41133 1 Ca1 3.45697 18 2.57511 1.84650 -1.38201 1 Ca1 3.45697 19 -3.19532 1.84407 -0.04187 2 C1 3.68950 20 2.51726 1.84290 2.87293 2 C1 4.24106 21 2.51810 -1.84660 2.86983 3 O1 4.24107 22 -2.91384 -1.29462 2.79645 3 O1 4.24106 23 -0.28148 3.13868 -2.83833 3 O1 4.24107 24 -0.28006 -3.13402 -2.84362 2 C1 4.24107 25 2.91443 -1.28858 -2.79863 3 O1 4.24107 26 3.97489 -0.64615 1.47207 1 Ca1 4.28769 27 2.57623 -3.13460 -1.38621 1 Ca1 4.28768 28 1.06076 -0.64915 4.26961 1 Ca1 4.44704 29 1.17644 -0.64196 -4.24029 1 Ca1 4.44704 30 -3.19419 -3.13704 -0.04608 2 C1 4.47727 31 1.11747 4.33554 0.01886 2 C1 4.47727 32 -3.47538 -1.28995 -2.88549 3 O1 4.69769 33 -0.67806 3.68696 2.83106 3 O1 4.69769 34 0.83854 -3.77957 -2.82895 3 O1 4.79493 35 3.63586 1.19734 2.88760 3 O1 4.79493 36 -4.65182 -0.64800 1.35480 1 Ca1 4.88823 37 -1.73881 4.33612 -1.43855 1 Ca1 4.88824 38 2.51839 -3.13820 2.86873 2 C1 4.94168 39 4.03274 -0.64254 -2.78288 2 C1 4.94169 40 -1.39837 -3.78006 -2.85937 3 O1 4.94169 41 1.40008 -3.78424 2.85299 3 O1 4.94168 42 2.51697 3.13450 2.87402 3 O1 4.94168 43 4.03244 0.64906 -2.78179 3 O1 4.94168 44 4.31392 -2.48963 0.05654 3 O1 4.98110 45 -4.31280 -2.49148 -0.06073 3 O1 4.98110 46 0.00112 -4.98110 -0.00420 3 O1 4.98110 47 -4.31392 2.48963 -0.05654 3 O1 4.98110 48 4.31280 2.49148 0.06073 3 O1 4.98110 49 -0.00112 4.98110 0.00420 3 O1 4.98110 50 2.23804 -4.98062 0.02621 3 O1 5.46041 51 -3.19390 -4.42863 -0.04716 3 O1 5.46040 52 5.43169 0.55431 0.07431 3 O1 5.46040 53 2.23578 4.98158 0.03461 3 O1 5.46041 54 -4.59398 -0.64439 -2.90015 2 C1 5.47090 55 -1.79470 -4.33807 2.80909 3 O1 5.47090 56 -4.59427 0.64721 -2.89906 3 O1 5.47090 57 2.91330 3.69251 -2.79443 3 O1 5.47090 58 -3.25316 1.84046 4.21307 1 Ca1 5.63208 59 -3.13748 1.84766 -4.29682 1 Ca1 5.63208 60 -0.39658 0.54829 5.66939 3 O1 5.70963 61 -0.56154 0.00467 -5.68194 3 O1 5.70962 62 1.11973 -5.62666 0.01046 2 C1 5.73700 63 5.43140 1.84591 0.07539 2 C1 5.73700 64 -4.99085 1.19549 2.77032 3 O1 5.83202 65 -3.47651 3.69114 -2.88129 3 O1 5.83202 66 -0.39687 1.83988 5.67047 2 C1 5.97469 67 -1.67985 -0.64137 -5.69769 2 C1 5.97469 68 3.63699 -3.78376 2.88340 3 O1 5.98820 69 5.15134 -1.28810 -2.76822 3 O1 5.98820 70 END --------------------------------------------------------------------------------------------------