VATERITE -------------------------------------------------------------------------------------------------- To run the FEFF simulations, cut and paste each of the below into separate files called feff.inp. 0deg -------------------------------------------------------------------------------------------------- * This feff6 input file was generated by Artemis 0.8.011 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 0.25 microns, unit edge step: 0.53 microns * specific gravity = 2.650 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00495 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title Vaterite * title Ca C O3 * title Kamhi S R * title On the structure of vaterite, CaCO3 * space = P 63/m m c * a = 4.130 b = 4.130 c = 8.490 * alpha = 90.0 beta = 90.0 gamma = 120.0 * core = O1 edge = K * atoms * ! elem x y z tag occ * Ca 0.00000 0.00000 0.00000 Ca 1.00000 * C 0.29000 0.58000 0.25000 C 0.33333 * O 0.12000 0.24000 0.25000 O1 0.33333 * O 0.38000 0.76000 0.12000 O2 0.33333 * ----------------------------------------------------------------- TITLE Vaterite TITLE Ca C O3 TITLE Kamhi S R TITLE On the structure of vaterite, CaCO3 HOLE 1 1.0 * O K edge (543.10 eV), second number is S0^2 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *RMAX 4.5430 *CRITERIA curved plane *DEBYE temp debye-temp *NLEG 4 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** 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 0.02 0.1 *** 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 -30 20 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card COREHOLE Final State Rule POTENTIALS * ipot Z element 0 8 O 1 2 1 20 Ca 2 3 2 6 C 1 2 3 8 O 1 2 RMULTIPLIER 1.65 AFOLP 1 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * this list contains 76 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.60804 1.05315 0.00000 2 C_1 1.21607 -1.28761 -0.74340 0.00000 3 O1_1 1.48680 0.00000 -1.48680 0.00000 3 O1_1 1.48680 1.07301 1.32160 0.00000 2 C_2 1.70234 0.60804 1.59005 0.00000 2 C_2 1.70234 0.92994 1.03250 1.10370 3 O2_1 1.77454 0.42920 1.32160 1.10370 3 O2_1 1.77454 0.92994 1.03250 -1.10370 3 O2_1 1.77454 0.42920 1.32160 -1.10370 3 O2_1 1.77454 0.92994 1.61070 1.10370 3 O2_2 2.16271 0.92994 1.61070 -1.10370 3 O2_2 2.16271 -0.42920 -0.74340 2.12250 1 Ca_1 2.28951 -0.42920 -0.74340 -2.12250 1 Ca_1 2.28951 -2.50368 -0.74340 0.00000 2 C_3 2.61172 0.60804 -2.53995 0.00000 2 C_3 2.61172 2.28908 1.32160 0.00000 3 O1_2 2.64320 0.00000 2.64320 0.00000 3 O1_2 2.64320 -2.64675 -0.45430 1.10370 3 O2_3 2.90342 0.92994 -2.51930 1.10370 3 O2_3 2.90341 -2.64675 -0.45430 -1.10370 3 O2_3 2.90342 0.92994 -2.51930 -1.10370 3 O2_3 2.90341 -2.96865 -0.47495 0.00000 2 C_4 3.00640 1.07301 -2.80840 0.00000 2 C_4 3.00640 -2.64675 -1.03250 1.10370 3 O2_4 3.04787 0.42920 -2.80840 1.10370 3 O2_4 3.04786 -2.64675 -1.03250 -1.10370 3 O2_4 3.04787 0.42920 -2.80840 -1.10370 3 O2_4 3.04786 -2.96865 -1.01185 0.00000 2 C_5 3.13636 0.60804 -3.07685 0.00000 2 C_5 3.13635 -3.14748 -0.74340 1.10370 3 O2_5 3.41723 0.92994 -3.09750 1.10370 3 O2_5 3.41723 -3.14748 -0.74340 -1.10370 3 O2_5 3.41723 0.92994 -3.09750 -1.10370 3 O2_5 3.41723 3.57668 0.57820 0.00000 3 O1_3 3.62311 -3.57668 0.57820 0.00000 3 O1_3 3.62311 -1.28761 3.38660 0.00000 3 O1_3 3.62312 2.28908 -2.80840 0.00000 3 O1_3 3.62312 -1.28761 1.32160 3.14130 3 O2_6 3.64312 1.78834 -0.45430 3.14130 3 O2_6 3.64312 -1.28761 1.32160 -3.14130 3 O2_6 3.64312 1.78834 -0.45430 -3.14130 3 O2_6 3.64312 -1.78834 1.03250 3.14130 3 O2_7 3.75925 1.78834 -1.03250 3.14130 3 O2_7 3.75925 -1.78834 1.03250 -3.14130 3 O2_7 3.75925 1.78834 -1.03250 -3.14130 3 O2_7 3.75925 -1.78834 1.61070 3.14130 3 O2_8 3.95731 2.28908 -0.74340 3.14130 3 O2_8 3.95731 -1.78834 1.61070 -3.14130 3 O2_8 3.95731 2.28908 -0.74340 -3.14130 3 O2_8 3.95731 3.14748 1.32160 2.12250 1 Ca_2 4.01973 -0.42920 3.38660 2.12250 1 Ca_2 4.01974 3.14748 1.32160 -2.12250 1 Ca_2 4.01973 -0.42920 3.38660 -2.12250 1 Ca_2 4.01974 3.57668 2.06500 0.00000 3 O1_4 4.13000 -3.57668 2.06500 0.00000 3 O1_4 4.13000 0.00000 4.13000 0.00000 3 O1_4 4.13000 3.57668 -2.06500 0.00000 3 O1_4 4.13000 -3.57668 -2.06500 0.00000 3 O1_4 4.13000 0.00000 -4.13000 0.00000 3 O1_4 4.13000 -2.50368 3.38660 0.00000 2 C_6 4.21159 4.18472 -0.47495 0.00000 2 C_6 4.21159 -2.64675 3.09750 1.10370 3 O2_9 4.22113 4.00589 -0.74340 1.10370 3 O2_9 4.22113 -2.64675 3.09750 -1.10370 3 O2_9 4.22113 4.00589 -0.74340 -1.10370 3 O2_9 4.22113 -2.96865 3.11815 0.00000 2 C_7 4.30532 4.18472 -1.01185 0.00000 2 C_7 4.30531 -0.85840 0.00000 4.24500 3 O1_5 4.33092 0.42920 -0.74340 4.24500 3 O1_5 4.33092 -0.85840 0.00000 -4.24500 3 O1_5 4.33092 0.42920 -0.74340 -4.24500 3 O1_5 4.33092 -1.78834 -2.51930 3.14130 3 O2_10 4.40600 -1.28761 -2.80840 3.14130 3 O2_10 4.40600 -1.78834 -2.51930 -3.14130 3 O2_10 4.40600 -1.28761 -2.80840 -3.14130 3 O2_10 4.40600 END -------------------------------------------------------------------------------------------------- 10deg -------------------------------------------------------------------------------------------------- * This feff6 input file was generated by Artemis 0.8.011 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 0.25 microns, unit edge step: 0.53 microns * specific gravity = 2.650 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00495 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title Vaterite * title Ca C O3 * title Kamhi S R * title On the structure of vaterite, CaCO3 * space = P 63/m m c * a = 4.130 b = 4.130 c = 8.490 * alpha = 90.0 beta = 90.0 gamma = 120.0 * core = O1 edge = K * atoms * ! elem x y z tag occ * Ca 0.00000 0.00000 0.00000 Ca 1.00000 * C 0.29000 0.58000 0.25000 C 0.33333 * O 0.12000 0.24000 0.25000 O1 0.33333 * O 0.38000 0.76000 0.12000 O2 0.33333 * ----------------------------------------------------------------- TITLE Vaterite TITLE Ca C O3 TITLE Kamhi S R TITLE On the structure of vaterite, CaCO3 HOLE 1 1.0 * O K edge (543.10 eV), second number is S0^2 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *RMAX 4.5430 *CRITERIA curved plane *DEBYE temp debye-temp *NLEG 4 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** 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 0.02 0.1 *** 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 -30 20 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card COREHOLE Final State Rule POTENTIALS * ipot Z element 0 8 O 1 2 1 20 Ca 2 3 2 6 C 1 2 3 8 O 1 2 RMULTIPLIER 1.65 AFOLP 1 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * this list contains 76 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.60804 1.05315 0.00000 2 C_1 1.21607 -1.28761 -0.74340 0.00000 3 O1_1 1.48680 0.00000 -1.48680 0.00000 3 O1_1 1.48680 1.07301 1.32160 0.00000 2 C_2 1.70234 0.60804 1.59005 0.00000 2 C_2 1.70234 0.92994 1.03250 1.10370 3 O2_1 1.77454 0.42920 1.32160 1.10370 3 O2_1 1.77454 0.92994 1.03250 -1.10370 3 O2_1 1.77454 0.42920 1.32160 -1.10370 3 O2_1 1.77454 0.92994 1.61070 1.10370 3 O2_2 2.16271 0.92994 1.61070 -1.10370 3 O2_2 2.16271 -0.42920 -0.74340 2.12250 1 Ca_1 2.28951 -0.42920 -0.74340 -2.12250 1 Ca_1 2.28951 -2.50368 -0.74340 0.00000 2 C_3 2.61172 0.60804 -2.53995 0.00000 2 C_3 2.61172 2.28908 1.32160 0.00000 3 O1_2 2.64320 0.00000 2.64320 0.00000 3 O1_2 2.64320 -2.64675 -0.45430 1.10370 3 O2_3 2.90342 0.92994 -2.51930 1.10370 3 O2_3 2.90341 -2.64675 -0.45430 -1.10370 3 O2_3 2.90342 0.92994 -2.51930 -1.10370 3 O2_3 2.90341 -2.96865 -0.47495 0.00000 2 C_4 3.00640 1.07301 -2.80840 0.00000 2 C_4 3.00640 -2.64675 -1.03250 1.10370 3 O2_4 3.04787 0.42920 -2.80840 1.10370 3 O2_4 3.04786 -2.64675 -1.03250 -1.10370 3 O2_4 3.04787 0.42920 -2.80840 -1.10370 3 O2_4 3.04786 -2.96865 -1.01185 0.00000 2 C_5 3.13636 0.60804 -3.07685 0.00000 2 C_5 3.13635 -3.14748 -0.74340 1.10370 3 O2_5 3.41723 0.92994 -3.09750 1.10370 3 O2_5 3.41723 -3.14748 -0.74340 -1.10370 3 O2_5 3.41723 0.92994 -3.09750 -1.10370 3 O2_5 3.41723 3.57668 0.57820 0.00000 3 O1_3 3.62311 -3.57668 0.57820 0.00000 3 O1_3 3.62311 -1.28761 3.38660 0.00000 3 O1_3 3.62312 2.28908 -2.80840 0.00000 3 O1_3 3.62312 -1.28761 1.32160 3.14130 3 O2_6 3.64312 1.78834 -0.45430 3.14130 3 O2_6 3.64312 -1.28761 1.32160 -3.14130 3 O2_6 3.64312 1.78834 -0.45430 -3.14130 3 O2_6 3.64312 -1.78834 1.03250 3.14130 3 O2_7 3.75925 1.78834 -1.03250 3.14130 3 O2_7 3.75925 -1.78834 1.03250 -3.14130 3 O2_7 3.75925 1.78834 -1.03250 -3.14130 3 O2_7 3.75925 -1.78834 1.61070 3.14130 3 O2_8 3.95731 2.28908 -0.74340 3.14130 3 O2_8 3.95731 -1.78834 1.61070 -3.14130 3 O2_8 3.95731 2.28908 -0.74340 -3.14130 3 O2_8 3.95731 3.14748 1.32160 2.12250 1 Ca_2 4.01973 -0.42920 3.38660 2.12250 1 Ca_2 4.01974 3.14748 1.32160 -2.12250 1 Ca_2 4.01973 -0.42920 3.38660 -2.12250 1 Ca_2 4.01974 3.57668 2.06500 0.00000 3 O1_4 4.13000 -3.57668 2.06500 0.00000 3 O1_4 4.13000 0.00000 4.13000 0.00000 3 O1_4 4.13000 3.57668 -2.06500 0.00000 3 O1_4 4.13000 -3.57668 -2.06500 0.00000 3 O1_4 4.13000 0.00000 -4.13000 0.00000 3 O1_4 4.13000 -2.50368 3.38660 0.00000 2 C_6 4.21159 4.18472 -0.47495 0.00000 2 C_6 4.21159 -2.64675 3.09750 1.10370 3 O2_9 4.22113 4.00589 -0.74340 1.10370 3 O2_9 4.22113 -2.64675 3.09750 -1.10370 3 O2_9 4.22113 4.00589 -0.74340 -1.10370 3 O2_9 4.22113 -2.96865 3.11815 0.00000 2 C_7 4.30532 4.18472 -1.01185 0.00000 2 C_7 4.30531 -0.85840 0.00000 4.24500 3 O1_5 4.33092 0.42920 -0.74340 4.24500 3 O1_5 4.33092 -0.85840 0.00000 -4.24500 3 O1_5 4.33092 0.42920 -0.74340 -4.24500 3 O1_5 4.33092 -1.78834 -2.51930 3.14130 3 O2_10 4.40600 -1.28761 -2.80840 3.14130 3 O2_10 4.40600 -1.78834 -2.51930 -3.14130 3 O2_10 4.40600 -1.28761 -2.80840 -3.14130 3 O2_10 4.40600 END -------------------------------------------------------------------------------------------------- 20deg -------------------------------------------------------------------------------------------------- * This feff6 input file was generated by Artemis 0.8.011 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 0.25 microns, unit edge step: 0.53 microns * specific gravity = 2.650 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00495 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title Vaterite * title Ca C O3 * title Kamhi S R * title On the structure of vaterite, CaCO3 * space = P 63/m m c * a = 4.130 b = 4.130 c = 8.490 * alpha = 90.0 beta = 90.0 gamma = 120.0 * core = O1 edge = K * atoms * ! elem x y z tag occ * Ca 0.00000 0.00000 0.00000 Ca 1.00000 * C 0.29000 0.58000 0.25000 C 0.33333 * O 0.12000 0.24000 0.25000 O1 0.33333 * O 0.38000 0.76000 0.12000 O2 0.33333 * ----------------------------------------------------------------- TITLE Vaterite TITLE Ca C O3 TITLE Kamhi S R TITLE On the structure of vaterite, CaCO3 HOLE 1 1.0 * O K edge (543.10 eV), second number is S0^2 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *RMAX 4.5430 *CRITERIA curved plane *DEBYE temp debye-temp *NLEG 4 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** 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 0.02 0.1 *** 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 -30 20 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card COREHOLE Final State Rule POTENTIALS * ipot Z element 0 8 O 1 2 1 20 Ca 2 3 2 6 C 1 2 3 8 O 1 2 RMULTIPLIER 1.65 AFOLP 1 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * this list contains 76 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.60804 1.05315 0.00000 2 C_1 1.21607 -1.28761 -0.74340 0.00000 3 O1_1 1.48680 0.00000 -1.48680 0.00000 3 O1_1 1.48680 1.07301 1.32160 0.00000 2 C_2 1.70234 0.60804 1.59005 0.00000 2 C_2 1.70234 0.92994 1.03250 1.10370 3 O2_1 1.77454 0.42920 1.32160 1.10370 3 O2_1 1.77454 0.92994 1.03250 -1.10370 3 O2_1 1.77454 0.42920 1.32160 -1.10370 3 O2_1 1.77454 0.92994 1.61070 1.10370 3 O2_2 2.16271 0.92994 1.61070 -1.10370 3 O2_2 2.16271 -0.42920 -0.74340 2.12250 1 Ca_1 2.28951 -0.42920 -0.74340 -2.12250 1 Ca_1 2.28951 -2.50368 -0.74340 0.00000 2 C_3 2.61172 0.60804 -2.53995 0.00000 2 C_3 2.61172 2.28908 1.32160 0.00000 3 O1_2 2.64320 0.00000 2.64320 0.00000 3 O1_2 2.64320 -2.64675 -0.45430 1.10370 3 O2_3 2.90342 0.92994 -2.51930 1.10370 3 O2_3 2.90341 -2.64675 -0.45430 -1.10370 3 O2_3 2.90342 0.92994 -2.51930 -1.10370 3 O2_3 2.90341 -2.96865 -0.47495 0.00000 2 C_4 3.00640 1.07301 -2.80840 0.00000 2 C_4 3.00640 -2.64675 -1.03250 1.10370 3 O2_4 3.04787 0.42920 -2.80840 1.10370 3 O2_4 3.04786 -2.64675 -1.03250 -1.10370 3 O2_4 3.04787 0.42920 -2.80840 -1.10370 3 O2_4 3.04786 -2.96865 -1.01185 0.00000 2 C_5 3.13636 0.60804 -3.07685 0.00000 2 C_5 3.13635 -3.14748 -0.74340 1.10370 3 O2_5 3.41723 0.92994 -3.09750 1.10370 3 O2_5 3.41723 -3.14748 -0.74340 -1.10370 3 O2_5 3.41723 0.92994 -3.09750 -1.10370 3 O2_5 3.41723 3.57668 0.57820 0.00000 3 O1_3 3.62311 -3.57668 0.57820 0.00000 3 O1_3 3.62311 -1.28761 3.38660 0.00000 3 O1_3 3.62312 2.28908 -2.80840 0.00000 3 O1_3 3.62312 -1.28761 1.32160 3.14130 3 O2_6 3.64312 1.78834 -0.45430 3.14130 3 O2_6 3.64312 -1.28761 1.32160 -3.14130 3 O2_6 3.64312 1.78834 -0.45430 -3.14130 3 O2_6 3.64312 -1.78834 1.03250 3.14130 3 O2_7 3.75925 1.78834 -1.03250 3.14130 3 O2_7 3.75925 -1.78834 1.03250 -3.14130 3 O2_7 3.75925 1.78834 -1.03250 -3.14130 3 O2_7 3.75925 -1.78834 1.61070 3.14130 3 O2_8 3.95731 2.28908 -0.74340 3.14130 3 O2_8 3.95731 -1.78834 1.61070 -3.14130 3 O2_8 3.95731 2.28908 -0.74340 -3.14130 3 O2_8 3.95731 3.14748 1.32160 2.12250 1 Ca_2 4.01973 -0.42920 3.38660 2.12250 1 Ca_2 4.01974 3.14748 1.32160 -2.12250 1 Ca_2 4.01973 -0.42920 3.38660 -2.12250 1 Ca_2 4.01974 3.57668 2.06500 0.00000 3 O1_4 4.13000 -3.57668 2.06500 0.00000 3 O1_4 4.13000 0.00000 4.13000 0.00000 3 O1_4 4.13000 3.57668 -2.06500 0.00000 3 O1_4 4.13000 -3.57668 -2.06500 0.00000 3 O1_4 4.13000 0.00000 -4.13000 0.00000 3 O1_4 4.13000 -2.50368 3.38660 0.00000 2 C_6 4.21159 4.18472 -0.47495 0.00000 2 C_6 4.21159 -2.64675 3.09750 1.10370 3 O2_9 4.22113 4.00589 -0.74340 1.10370 3 O2_9 4.22113 -2.64675 3.09750 -1.10370 3 O2_9 4.22113 4.00589 -0.74340 -1.10370 3 O2_9 4.22113 -2.96865 3.11815 0.00000 2 C_7 4.30532 4.18472 -1.01185 0.00000 2 C_7 4.30531 -0.85840 0.00000 4.24500 3 O1_5 4.33092 0.42920 -0.74340 4.24500 3 O1_5 4.33092 -0.85840 0.00000 -4.24500 3 O1_5 4.33092 0.42920 -0.74340 -4.24500 3 O1_5 4.33092 -1.78834 -2.51930 3.14130 3 O2_10 4.40600 -1.28761 -2.80840 3.14130 3 O2_10 4.40600 -1.78834 -2.51930 -3.14130 3 O2_10 4.40600 -1.28761 -2.80840 -3.14130 3 O2_10 4.40600 END -------------------------------------------------------------------------------------------------- 30deg -------------------------------------------------------------------------------------------------- * This feff6 input file was generated by Artemis 0.8.011 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 0.25 microns, unit edge step: 0.53 microns * specific gravity = 2.650 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00495 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title Vaterite * title Ca C O3 * title Kamhi S R * title On the structure of vaterite, CaCO3 * space = P 63/m m c * a = 4.130 b = 4.130 c = 8.490 * alpha = 90.0 beta = 90.0 gamma = 120.0 * core = O1 edge = K * atoms * ! elem x y z tag occ * Ca 0.00000 0.00000 0.00000 Ca 1.00000 * C 0.29000 0.58000 0.25000 C 0.33333 * O 0.12000 0.24000 0.25000 O1 0.33333 * O 0.38000 0.76000 0.12000 O2 0.33333 * ----------------------------------------------------------------- TITLE Vaterite TITLE Ca C O3 TITLE Kamhi S R TITLE On the structure of vaterite, CaCO3 HOLE 1 1.0 * O K edge (543.10 eV), second number is S0^2 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *RMAX 4.5430 *CRITERIA curved plane *DEBYE temp debye-temp *NLEG 4 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** 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 0.02 0.1 *** 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 -30 20 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card COREHOLE Final State Rule POTENTIALS * ipot Z element 0 8 O 1 2 1 20 Ca 2 3 2 6 C 1 2 3 8 O 1 2 RMULTIPLIER 1.65 AFOLP 1 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * this list contains 76 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.60804 1.05315 0.00000 2 C_1 1.21607 -1.28761 -0.74340 0.00000 3 O1_1 1.48680 0.00000 -1.48680 0.00000 3 O1_1 1.48680 1.07301 1.32160 0.00000 2 C_2 1.70234 0.60804 1.59005 0.00000 2 C_2 1.70234 0.92994 1.03250 1.10370 3 O2_1 1.77454 0.42920 1.32160 1.10370 3 O2_1 1.77454 0.92994 1.03250 -1.10370 3 O2_1 1.77454 0.42920 1.32160 -1.10370 3 O2_1 1.77454 0.92994 1.61070 1.10370 3 O2_2 2.16271 0.92994 1.61070 -1.10370 3 O2_2 2.16271 -0.42920 -0.74340 2.12250 1 Ca_1 2.28951 -0.42920 -0.74340 -2.12250 1 Ca_1 2.28951 -2.50368 -0.74340 0.00000 2 C_3 2.61172 0.60804 -2.53995 0.00000 2 C_3 2.61172 2.28908 1.32160 0.00000 3 O1_2 2.64320 0.00000 2.64320 0.00000 3 O1_2 2.64320 -2.64675 -0.45430 1.10370 3 O2_3 2.90342 0.92994 -2.51930 1.10370 3 O2_3 2.90341 -2.64675 -0.45430 -1.10370 3 O2_3 2.90342 0.92994 -2.51930 -1.10370 3 O2_3 2.90341 -2.96865 -0.47495 0.00000 2 C_4 3.00640 1.07301 -2.80840 0.00000 2 C_4 3.00640 -2.64675 -1.03250 1.10370 3 O2_4 3.04787 0.42920 -2.80840 1.10370 3 O2_4 3.04786 -2.64675 -1.03250 -1.10370 3 O2_4 3.04787 0.42920 -2.80840 -1.10370 3 O2_4 3.04786 -2.96865 -1.01185 0.00000 2 C_5 3.13636 0.60804 -3.07685 0.00000 2 C_5 3.13635 -3.14748 -0.74340 1.10370 3 O2_5 3.41723 0.92994 -3.09750 1.10370 3 O2_5 3.41723 -3.14748 -0.74340 -1.10370 3 O2_5 3.41723 0.92994 -3.09750 -1.10370 3 O2_5 3.41723 3.57668 0.57820 0.00000 3 O1_3 3.62311 -3.57668 0.57820 0.00000 3 O1_3 3.62311 -1.28761 3.38660 0.00000 3 O1_3 3.62312 2.28908 -2.80840 0.00000 3 O1_3 3.62312 -1.28761 1.32160 3.14130 3 O2_6 3.64312 1.78834 -0.45430 3.14130 3 O2_6 3.64312 -1.28761 1.32160 -3.14130 3 O2_6 3.64312 1.78834 -0.45430 -3.14130 3 O2_6 3.64312 -1.78834 1.03250 3.14130 3 O2_7 3.75925 1.78834 -1.03250 3.14130 3 O2_7 3.75925 -1.78834 1.03250 -3.14130 3 O2_7 3.75925 1.78834 -1.03250 -3.14130 3 O2_7 3.75925 -1.78834 1.61070 3.14130 3 O2_8 3.95731 2.28908 -0.74340 3.14130 3 O2_8 3.95731 -1.78834 1.61070 -3.14130 3 O2_8 3.95731 2.28908 -0.74340 -3.14130 3 O2_8 3.95731 3.14748 1.32160 2.12250 1 Ca_2 4.01973 -0.42920 3.38660 2.12250 1 Ca_2 4.01974 3.14748 1.32160 -2.12250 1 Ca_2 4.01973 -0.42920 3.38660 -2.12250 1 Ca_2 4.01974 3.57668 2.06500 0.00000 3 O1_4 4.13000 -3.57668 2.06500 0.00000 3 O1_4 4.13000 0.00000 4.13000 0.00000 3 O1_4 4.13000 3.57668 -2.06500 0.00000 3 O1_4 4.13000 -3.57668 -2.06500 0.00000 3 O1_4 4.13000 0.00000 -4.13000 0.00000 3 O1_4 4.13000 -2.50368 3.38660 0.00000 2 C_6 4.21159 4.18472 -0.47495 0.00000 2 C_6 4.21159 -2.64675 3.09750 1.10370 3 O2_9 4.22113 4.00589 -0.74340 1.10370 3 O2_9 4.22113 -2.64675 3.09750 -1.10370 3 O2_9 4.22113 4.00589 -0.74340 -1.10370 3 O2_9 4.22113 -2.96865 3.11815 0.00000 2 C_7 4.30532 4.18472 -1.01185 0.00000 2 C_7 4.30531 -0.85840 0.00000 4.24500 3 O1_5 4.33092 0.42920 -0.74340 4.24500 3 O1_5 4.33092 -0.85840 0.00000 -4.24500 3 O1_5 4.33092 0.42920 -0.74340 -4.24500 3 O1_5 4.33092 -1.78834 -2.51930 3.14130 3 O2_10 4.40600 -1.28761 -2.80840 3.14130 3 O2_10 4.40600 -1.78834 -2.51930 -3.14130 3 O2_10 4.40600 -1.28761 -2.80840 -3.14130 3 O2_10 4.40600 END -------------------------------------------------------------------------------------------------- 40deg -------------------------------------------------------------------------------------------------- * This feff6 input file was generated by Artemis 0.8.011 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 0.25 microns, unit edge step: 0.53 microns * specific gravity = 2.650 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00495 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title Vaterite * title Ca C O3 * title Kamhi S R * title On the structure of vaterite, CaCO3 * space = P 63/m m c * a = 4.130 b = 4.130 c = 8.490 * alpha = 90.0 beta = 90.0 gamma = 120.0 * core = O1 edge = K * atoms * ! elem x y z tag occ * Ca 0.00000 0.00000 0.00000 Ca 1.00000 * C 0.29000 0.58000 0.25000 C 0.33333 * O 0.12000 0.24000 0.25000 O1 0.33333 * O 0.38000 0.76000 0.12000 O2 0.33333 * ----------------------------------------------------------------- TITLE Vaterite TITLE Ca C O3 TITLE Kamhi S R TITLE On the structure of vaterite, CaCO3 HOLE 1 1.0 * O K edge (543.10 eV), second number is S0^2 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *RMAX 4.5430 *CRITERIA curved plane *DEBYE temp debye-temp *NLEG 4 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** 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 0.02 0.1 *** 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 -30 20 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card COREHOLE Final State Rule POTENTIALS * ipot Z element 0 8 O 1 2 1 20 Ca 2 3 2 6 C 1 2 3 8 O 1 2 RMULTIPLIER 1.65 AFOLP 1 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * this list contains 76 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.60804 1.05315 0.00000 2 C_1 1.21607 -1.28761 -0.74340 0.00000 3 O1_1 1.48680 0.00000 -1.48680 0.00000 3 O1_1 1.48680 1.07301 1.32160 0.00000 2 C_2 1.70234 0.60804 1.59005 0.00000 2 C_2 1.70234 0.92994 1.03250 1.10370 3 O2_1 1.77454 0.42920 1.32160 1.10370 3 O2_1 1.77454 0.92994 1.03250 -1.10370 3 O2_1 1.77454 0.42920 1.32160 -1.10370 3 O2_1 1.77454 0.92994 1.61070 1.10370 3 O2_2 2.16271 0.92994 1.61070 -1.10370 3 O2_2 2.16271 -0.42920 -0.74340 2.12250 1 Ca_1 2.28951 -0.42920 -0.74340 -2.12250 1 Ca_1 2.28951 -2.50368 -0.74340 0.00000 2 C_3 2.61172 0.60804 -2.53995 0.00000 2 C_3 2.61172 2.28908 1.32160 0.00000 3 O1_2 2.64320 0.00000 2.64320 0.00000 3 O1_2 2.64320 -2.64675 -0.45430 1.10370 3 O2_3 2.90342 0.92994 -2.51930 1.10370 3 O2_3 2.90341 -2.64675 -0.45430 -1.10370 3 O2_3 2.90342 0.92994 -2.51930 -1.10370 3 O2_3 2.90341 -2.96865 -0.47495 0.00000 2 C_4 3.00640 1.07301 -2.80840 0.00000 2 C_4 3.00640 -2.64675 -1.03250 1.10370 3 O2_4 3.04787 0.42920 -2.80840 1.10370 3 O2_4 3.04786 -2.64675 -1.03250 -1.10370 3 O2_4 3.04787 0.42920 -2.80840 -1.10370 3 O2_4 3.04786 -2.96865 -1.01185 0.00000 2 C_5 3.13636 0.60804 -3.07685 0.00000 2 C_5 3.13635 -3.14748 -0.74340 1.10370 3 O2_5 3.41723 0.92994 -3.09750 1.10370 3 O2_5 3.41723 -3.14748 -0.74340 -1.10370 3 O2_5 3.41723 0.92994 -3.09750 -1.10370 3 O2_5 3.41723 3.57668 0.57820 0.00000 3 O1_3 3.62311 -3.57668 0.57820 0.00000 3 O1_3 3.62311 -1.28761 3.38660 0.00000 3 O1_3 3.62312 2.28908 -2.80840 0.00000 3 O1_3 3.62312 -1.28761 1.32160 3.14130 3 O2_6 3.64312 1.78834 -0.45430 3.14130 3 O2_6 3.64312 -1.28761 1.32160 -3.14130 3 O2_6 3.64312 1.78834 -0.45430 -3.14130 3 O2_6 3.64312 -1.78834 1.03250 3.14130 3 O2_7 3.75925 1.78834 -1.03250 3.14130 3 O2_7 3.75925 -1.78834 1.03250 -3.14130 3 O2_7 3.75925 1.78834 -1.03250 -3.14130 3 O2_7 3.75925 -1.78834 1.61070 3.14130 3 O2_8 3.95731 2.28908 -0.74340 3.14130 3 O2_8 3.95731 -1.78834 1.61070 -3.14130 3 O2_8 3.95731 2.28908 -0.74340 -3.14130 3 O2_8 3.95731 3.14748 1.32160 2.12250 1 Ca_2 4.01973 -0.42920 3.38660 2.12250 1 Ca_2 4.01974 3.14748 1.32160 -2.12250 1 Ca_2 4.01973 -0.42920 3.38660 -2.12250 1 Ca_2 4.01974 3.57668 2.06500 0.00000 3 O1_4 4.13000 -3.57668 2.06500 0.00000 3 O1_4 4.13000 0.00000 4.13000 0.00000 3 O1_4 4.13000 3.57668 -2.06500 0.00000 3 O1_4 4.13000 -3.57668 -2.06500 0.00000 3 O1_4 4.13000 0.00000 -4.13000 0.00000 3 O1_4 4.13000 -2.50368 3.38660 0.00000 2 C_6 4.21159 4.18472 -0.47495 0.00000 2 C_6 4.21159 -2.64675 3.09750 1.10370 3 O2_9 4.22113 4.00589 -0.74340 1.10370 3 O2_9 4.22113 -2.64675 3.09750 -1.10370 3 O2_9 4.22113 4.00589 -0.74340 -1.10370 3 O2_9 4.22113 -2.96865 3.11815 0.00000 2 C_7 4.30532 4.18472 -1.01185 0.00000 2 C_7 4.30531 -0.85840 0.00000 4.24500 3 O1_5 4.33092 0.42920 -0.74340 4.24500 3 O1_5 4.33092 -0.85840 0.00000 -4.24500 3 O1_5 4.33092 0.42920 -0.74340 -4.24500 3 O1_5 4.33092 -1.78834 -2.51930 3.14130 3 O2_10 4.40600 -1.28761 -2.80840 3.14130 3 O2_10 4.40600 -1.78834 -2.51930 -3.14130 3 O2_10 4.40600 -1.28761 -2.80840 -3.14130 3 O2_10 4.40600 END -------------------------------------------------------------------------------------------------- 50deg -------------------------------------------------------------------------------------------------- * This feff6 input file was generated by Artemis 0.8.011 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 0.25 microns, unit edge step: 0.53 microns * specific gravity = 2.650 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00495 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title Vaterite * title Ca C O3 * title Kamhi S R * title On the structure of vaterite, CaCO3 * space = P 63/m m c * a = 4.130 b = 4.130 c = 8.490 * alpha = 90.0 beta = 90.0 gamma = 120.0 * core = O1 edge = K * atoms * ! elem x y z tag occ * Ca 0.00000 0.00000 0.00000 Ca 1.00000 * C 0.29000 0.58000 0.25000 C 0.33333 * O 0.12000 0.24000 0.25000 O1 0.33333 * O 0.38000 0.76000 0.12000 O2 0.33333 * ----------------------------------------------------------------- TITLE Vaterite TITLE Ca C O3 TITLE Kamhi S R TITLE On the structure of vaterite, CaCO3 HOLE 1 1.0 * O K edge (543.10 eV), second number is S0^2 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *RMAX 4.5430 *CRITERIA curved plane *DEBYE temp debye-temp *NLEG 4 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** 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 0.02 0.1 *** 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 -30 20 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card COREHOLE Final State Rule POTENTIALS * ipot Z element 0 8 O 1 2 1 20 Ca 2 3 2 6 C 1 2 3 8 O 1 2 RMULTIPLIER 1.65 AFOLP 1 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * this list contains 76 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.60804 1.05315 0.00000 2 C_1 1.21607 -1.28761 -0.74340 0.00000 3 O1_1 1.48680 0.00000 -1.48680 0.00000 3 O1_1 1.48680 1.07301 1.32160 0.00000 2 C_2 1.70234 0.60804 1.59005 0.00000 2 C_2 1.70234 0.92994 1.03250 1.10370 3 O2_1 1.77454 0.42920 1.32160 1.10370 3 O2_1 1.77454 0.92994 1.03250 -1.10370 3 O2_1 1.77454 0.42920 1.32160 -1.10370 3 O2_1 1.77454 0.92994 1.61070 1.10370 3 O2_2 2.16271 0.92994 1.61070 -1.10370 3 O2_2 2.16271 -0.42920 -0.74340 2.12250 1 Ca_1 2.28951 -0.42920 -0.74340 -2.12250 1 Ca_1 2.28951 -2.50368 -0.74340 0.00000 2 C_3 2.61172 0.60804 -2.53995 0.00000 2 C_3 2.61172 2.28908 1.32160 0.00000 3 O1_2 2.64320 0.00000 2.64320 0.00000 3 O1_2 2.64320 -2.64675 -0.45430 1.10370 3 O2_3 2.90342 0.92994 -2.51930 1.10370 3 O2_3 2.90341 -2.64675 -0.45430 -1.10370 3 O2_3 2.90342 0.92994 -2.51930 -1.10370 3 O2_3 2.90341 -2.96865 -0.47495 0.00000 2 C_4 3.00640 1.07301 -2.80840 0.00000 2 C_4 3.00640 -2.64675 -1.03250 1.10370 3 O2_4 3.04787 0.42920 -2.80840 1.10370 3 O2_4 3.04786 -2.64675 -1.03250 -1.10370 3 O2_4 3.04787 0.42920 -2.80840 -1.10370 3 O2_4 3.04786 -2.96865 -1.01185 0.00000 2 C_5 3.13636 0.60804 -3.07685 0.00000 2 C_5 3.13635 -3.14748 -0.74340 1.10370 3 O2_5 3.41723 0.92994 -3.09750 1.10370 3 O2_5 3.41723 -3.14748 -0.74340 -1.10370 3 O2_5 3.41723 0.92994 -3.09750 -1.10370 3 O2_5 3.41723 3.57668 0.57820 0.00000 3 O1_3 3.62311 -3.57668 0.57820 0.00000 3 O1_3 3.62311 -1.28761 3.38660 0.00000 3 O1_3 3.62312 2.28908 -2.80840 0.00000 3 O1_3 3.62312 -1.28761 1.32160 3.14130 3 O2_6 3.64312 1.78834 -0.45430 3.14130 3 O2_6 3.64312 -1.28761 1.32160 -3.14130 3 O2_6 3.64312 1.78834 -0.45430 -3.14130 3 O2_6 3.64312 -1.78834 1.03250 3.14130 3 O2_7 3.75925 1.78834 -1.03250 3.14130 3 O2_7 3.75925 -1.78834 1.03250 -3.14130 3 O2_7 3.75925 1.78834 -1.03250 -3.14130 3 O2_7 3.75925 -1.78834 1.61070 3.14130 3 O2_8 3.95731 2.28908 -0.74340 3.14130 3 O2_8 3.95731 -1.78834 1.61070 -3.14130 3 O2_8 3.95731 2.28908 -0.74340 -3.14130 3 O2_8 3.95731 3.14748 1.32160 2.12250 1 Ca_2 4.01973 -0.42920 3.38660 2.12250 1 Ca_2 4.01974 3.14748 1.32160 -2.12250 1 Ca_2 4.01973 -0.42920 3.38660 -2.12250 1 Ca_2 4.01974 3.57668 2.06500 0.00000 3 O1_4 4.13000 -3.57668 2.06500 0.00000 3 O1_4 4.13000 0.00000 4.13000 0.00000 3 O1_4 4.13000 3.57668 -2.06500 0.00000 3 O1_4 4.13000 -3.57668 -2.06500 0.00000 3 O1_4 4.13000 0.00000 -4.13000 0.00000 3 O1_4 4.13000 -2.50368 3.38660 0.00000 2 C_6 4.21159 4.18472 -0.47495 0.00000 2 C_6 4.21159 -2.64675 3.09750 1.10370 3 O2_9 4.22113 4.00589 -0.74340 1.10370 3 O2_9 4.22113 -2.64675 3.09750 -1.10370 3 O2_9 4.22113 4.00589 -0.74340 -1.10370 3 O2_9 4.22113 -2.96865 3.11815 0.00000 2 C_7 4.30532 4.18472 -1.01185 0.00000 2 C_7 4.30531 -0.85840 0.00000 4.24500 3 O1_5 4.33092 0.42920 -0.74340 4.24500 3 O1_5 4.33092 -0.85840 0.00000 -4.24500 3 O1_5 4.33092 0.42920 -0.74340 -4.24500 3 O1_5 4.33092 -1.78834 -2.51930 3.14130 3 O2_10 4.40600 -1.28761 -2.80840 3.14130 3 O2_10 4.40600 -1.78834 -2.51930 -3.14130 3 O2_10 4.40600 -1.28761 -2.80840 -3.14130 3 O2_10 4.40600 END -------------------------------------------------------------------------------------------------- 60deg -------------------------------------------------------------------------------------------------- * This feff6 input file was generated by Artemis 0.8.011 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 0.25 microns, unit edge step: 0.53 microns * specific gravity = 2.650 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00495 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title Vaterite * title Ca C O3 * title Kamhi S R * title On the structure of vaterite, CaCO3 * space = P 63/m m c * a = 4.130 b = 4.130 c = 8.490 * alpha = 90.0 beta = 90.0 gamma = 120.0 * core = O1 edge = K * atoms * ! elem x y z tag occ * Ca 0.00000 0.00000 0.00000 Ca 1.00000 * C 0.29000 0.58000 0.25000 C 0.33333 * O 0.12000 0.24000 0.25000 O1 0.33333 * O 0.38000 0.76000 0.12000 O2 0.33333 * ----------------------------------------------------------------- TITLE Vaterite TITLE Ca C O3 TITLE Kamhi S R TITLE On the structure of vaterite, CaCO3 HOLE 1 1.0 * O K edge (543.10 eV), second number is S0^2 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *RMAX 4.5430 *CRITERIA curved plane *DEBYE temp debye-temp *NLEG 4 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** 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 0.02 0.1 *** 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 -30 20 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card COREHOLE Final State Rule POTENTIALS * ipot Z element 0 8 O 1 2 1 20 Ca 2 3 2 6 C 1 2 3 8 O 1 2 RMULTIPLIER 1.65 AFOLP 1 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * this list contains 76 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.60804 1.05315 0.00000 2 C_1 1.21607 -1.28761 -0.74340 0.00000 3 O1_1 1.48680 0.00000 -1.48680 0.00000 3 O1_1 1.48680 1.07301 1.32160 0.00000 2 C_2 1.70234 0.60804 1.59005 0.00000 2 C_2 1.70234 0.92994 1.03250 1.10370 3 O2_1 1.77454 0.42920 1.32160 1.10370 3 O2_1 1.77454 0.92994 1.03250 -1.10370 3 O2_1 1.77454 0.42920 1.32160 -1.10370 3 O2_1 1.77454 0.92994 1.61070 1.10370 3 O2_2 2.16271 0.92994 1.61070 -1.10370 3 O2_2 2.16271 -0.42920 -0.74340 2.12250 1 Ca_1 2.28951 -0.42920 -0.74340 -2.12250 1 Ca_1 2.28951 -2.50368 -0.74340 0.00000 2 C_3 2.61172 0.60804 -2.53995 0.00000 2 C_3 2.61172 2.28908 1.32160 0.00000 3 O1_2 2.64320 0.00000 2.64320 0.00000 3 O1_2 2.64320 -2.64675 -0.45430 1.10370 3 O2_3 2.90342 0.92994 -2.51930 1.10370 3 O2_3 2.90341 -2.64675 -0.45430 -1.10370 3 O2_3 2.90342 0.92994 -2.51930 -1.10370 3 O2_3 2.90341 -2.96865 -0.47495 0.00000 2 C_4 3.00640 1.07301 -2.80840 0.00000 2 C_4 3.00640 -2.64675 -1.03250 1.10370 3 O2_4 3.04787 0.42920 -2.80840 1.10370 3 O2_4 3.04786 -2.64675 -1.03250 -1.10370 3 O2_4 3.04787 0.42920 -2.80840 -1.10370 3 O2_4 3.04786 -2.96865 -1.01185 0.00000 2 C_5 3.13636 0.60804 -3.07685 0.00000 2 C_5 3.13635 -3.14748 -0.74340 1.10370 3 O2_5 3.41723 0.92994 -3.09750 1.10370 3 O2_5 3.41723 -3.14748 -0.74340 -1.10370 3 O2_5 3.41723 0.92994 -3.09750 -1.10370 3 O2_5 3.41723 3.57668 0.57820 0.00000 3 O1_3 3.62311 -3.57668 0.57820 0.00000 3 O1_3 3.62311 -1.28761 3.38660 0.00000 3 O1_3 3.62312 2.28908 -2.80840 0.00000 3 O1_3 3.62312 -1.28761 1.32160 3.14130 3 O2_6 3.64312 1.78834 -0.45430 3.14130 3 O2_6 3.64312 -1.28761 1.32160 -3.14130 3 O2_6 3.64312 1.78834 -0.45430 -3.14130 3 O2_6 3.64312 -1.78834 1.03250 3.14130 3 O2_7 3.75925 1.78834 -1.03250 3.14130 3 O2_7 3.75925 -1.78834 1.03250 -3.14130 3 O2_7 3.75925 1.78834 -1.03250 -3.14130 3 O2_7 3.75925 -1.78834 1.61070 3.14130 3 O2_8 3.95731 2.28908 -0.74340 3.14130 3 O2_8 3.95731 -1.78834 1.61070 -3.14130 3 O2_8 3.95731 2.28908 -0.74340 -3.14130 3 O2_8 3.95731 3.14748 1.32160 2.12250 1 Ca_2 4.01973 -0.42920 3.38660 2.12250 1 Ca_2 4.01974 3.14748 1.32160 -2.12250 1 Ca_2 4.01973 -0.42920 3.38660 -2.12250 1 Ca_2 4.01974 3.57668 2.06500 0.00000 3 O1_4 4.13000 -3.57668 2.06500 0.00000 3 O1_4 4.13000 0.00000 4.13000 0.00000 3 O1_4 4.13000 3.57668 -2.06500 0.00000 3 O1_4 4.13000 -3.57668 -2.06500 0.00000 3 O1_4 4.13000 0.00000 -4.13000 0.00000 3 O1_4 4.13000 -2.50368 3.38660 0.00000 2 C_6 4.21159 4.18472 -0.47495 0.00000 2 C_6 4.21159 -2.64675 3.09750 1.10370 3 O2_9 4.22113 4.00589 -0.74340 1.10370 3 O2_9 4.22113 -2.64675 3.09750 -1.10370 3 O2_9 4.22113 4.00589 -0.74340 -1.10370 3 O2_9 4.22113 -2.96865 3.11815 0.00000 2 C_7 4.30532 4.18472 -1.01185 0.00000 2 C_7 4.30531 -0.85840 0.00000 4.24500 3 O1_5 4.33092 0.42920 -0.74340 4.24500 3 O1_5 4.33092 -0.85840 0.00000 -4.24500 3 O1_5 4.33092 0.42920 -0.74340 -4.24500 3 O1_5 4.33092 -1.78834 -2.51930 3.14130 3 O2_10 4.40600 -1.28761 -2.80840 3.14130 3 O2_10 4.40600 -1.78834 -2.51930 -3.14130 3 O2_10 4.40600 -1.28761 -2.80840 -3.14130 3 O2_10 4.40600 END -------------------------------------------------------------------------------------------------- 70deg -------------------------------------------------------------------------------------------------- * This feff6 input file was generated by Artemis 0.8.011 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 0.25 microns, unit edge step: 0.53 microns * specific gravity = 2.650 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00495 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title Vaterite * title Ca C O3 * title Kamhi S R * title On the structure of vaterite, CaCO3 * space = P 63/m m c * a = 4.130 b = 4.130 c = 8.490 * alpha = 90.0 beta = 90.0 gamma = 120.0 * core = O1 edge = K * atoms * ! elem x y z tag occ * Ca 0.00000 0.00000 0.00000 Ca 1.00000 * C 0.29000 0.58000 0.25000 C 0.33333 * O 0.12000 0.24000 0.25000 O1 0.33333 * O 0.38000 0.76000 0.12000 O2 0.33333 * ----------------------------------------------------------------- TITLE Vaterite TITLE Ca C O3 TITLE Kamhi S R TITLE On the structure of vaterite, CaCO3 HOLE 1 1.0 * O K edge (543.10 eV), second number is S0^2 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *RMAX 4.5430 *CRITERIA curved plane *DEBYE temp debye-temp *NLEG 4 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** 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 0.02 0.1 *** 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 -30 20 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card COREHOLE Final State Rule POTENTIALS * ipot Z element 0 8 O 1 2 1 20 Ca 2 3 2 6 C 1 2 3 8 O 1 2 RMULTIPLIER 1.65 AFOLP 1 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * this list contains 76 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.60804 1.05315 0.00000 2 C_1 1.21607 -1.28761 -0.74340 0.00000 3 O1_1 1.48680 0.00000 -1.48680 0.00000 3 O1_1 1.48680 1.07301 1.32160 0.00000 2 C_2 1.70234 0.60804 1.59005 0.00000 2 C_2 1.70234 0.92994 1.03250 1.10370 3 O2_1 1.77454 0.42920 1.32160 1.10370 3 O2_1 1.77454 0.92994 1.03250 -1.10370 3 O2_1 1.77454 0.42920 1.32160 -1.10370 3 O2_1 1.77454 0.92994 1.61070 1.10370 3 O2_2 2.16271 0.92994 1.61070 -1.10370 3 O2_2 2.16271 -0.42920 -0.74340 2.12250 1 Ca_1 2.28951 -0.42920 -0.74340 -2.12250 1 Ca_1 2.28951 -2.50368 -0.74340 0.00000 2 C_3 2.61172 0.60804 -2.53995 0.00000 2 C_3 2.61172 2.28908 1.32160 0.00000 3 O1_2 2.64320 0.00000 2.64320 0.00000 3 O1_2 2.64320 -2.64675 -0.45430 1.10370 3 O2_3 2.90342 0.92994 -2.51930 1.10370 3 O2_3 2.90341 -2.64675 -0.45430 -1.10370 3 O2_3 2.90342 0.92994 -2.51930 -1.10370 3 O2_3 2.90341 -2.96865 -0.47495 0.00000 2 C_4 3.00640 1.07301 -2.80840 0.00000 2 C_4 3.00640 -2.64675 -1.03250 1.10370 3 O2_4 3.04787 0.42920 -2.80840 1.10370 3 O2_4 3.04786 -2.64675 -1.03250 -1.10370 3 O2_4 3.04787 0.42920 -2.80840 -1.10370 3 O2_4 3.04786 -2.96865 -1.01185 0.00000 2 C_5 3.13636 0.60804 -3.07685 0.00000 2 C_5 3.13635 -3.14748 -0.74340 1.10370 3 O2_5 3.41723 0.92994 -3.09750 1.10370 3 O2_5 3.41723 -3.14748 -0.74340 -1.10370 3 O2_5 3.41723 0.92994 -3.09750 -1.10370 3 O2_5 3.41723 3.57668 0.57820 0.00000 3 O1_3 3.62311 -3.57668 0.57820 0.00000 3 O1_3 3.62311 -1.28761 3.38660 0.00000 3 O1_3 3.62312 2.28908 -2.80840 0.00000 3 O1_3 3.62312 -1.28761 1.32160 3.14130 3 O2_6 3.64312 1.78834 -0.45430 3.14130 3 O2_6 3.64312 -1.28761 1.32160 -3.14130 3 O2_6 3.64312 1.78834 -0.45430 -3.14130 3 O2_6 3.64312 -1.78834 1.03250 3.14130 3 O2_7 3.75925 1.78834 -1.03250 3.14130 3 O2_7 3.75925 -1.78834 1.03250 -3.14130 3 O2_7 3.75925 1.78834 -1.03250 -3.14130 3 O2_7 3.75925 -1.78834 1.61070 3.14130 3 O2_8 3.95731 2.28908 -0.74340 3.14130 3 O2_8 3.95731 -1.78834 1.61070 -3.14130 3 O2_8 3.95731 2.28908 -0.74340 -3.14130 3 O2_8 3.95731 3.14748 1.32160 2.12250 1 Ca_2 4.01973 -0.42920 3.38660 2.12250 1 Ca_2 4.01974 3.14748 1.32160 -2.12250 1 Ca_2 4.01973 -0.42920 3.38660 -2.12250 1 Ca_2 4.01974 3.57668 2.06500 0.00000 3 O1_4 4.13000 -3.57668 2.06500 0.00000 3 O1_4 4.13000 0.00000 4.13000 0.00000 3 O1_4 4.13000 3.57668 -2.06500 0.00000 3 O1_4 4.13000 -3.57668 -2.06500 0.00000 3 O1_4 4.13000 0.00000 -4.13000 0.00000 3 O1_4 4.13000 -2.50368 3.38660 0.00000 2 C_6 4.21159 4.18472 -0.47495 0.00000 2 C_6 4.21159 -2.64675 3.09750 1.10370 3 O2_9 4.22113 4.00589 -0.74340 1.10370 3 O2_9 4.22113 -2.64675 3.09750 -1.10370 3 O2_9 4.22113 4.00589 -0.74340 -1.10370 3 O2_9 4.22113 -2.96865 3.11815 0.00000 2 C_7 4.30532 4.18472 -1.01185 0.00000 2 C_7 4.30531 -0.85840 0.00000 4.24500 3 O1_5 4.33092 0.42920 -0.74340 4.24500 3 O1_5 4.33092 -0.85840 0.00000 -4.24500 3 O1_5 4.33092 0.42920 -0.74340 -4.24500 3 O1_5 4.33092 -1.78834 -2.51930 3.14130 3 O2_10 4.40600 -1.28761 -2.80840 3.14130 3 O2_10 4.40600 -1.78834 -2.51930 -3.14130 3 O2_10 4.40600 -1.28761 -2.80840 -3.14130 3 O2_10 4.40600 END -------------------------------------------------------------------------------------------------- 80deg -------------------------------------------------------------------------------------------------- * This feff6 input file was generated by Artemis 0.8.011 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 0.25 microns, unit edge step: 0.53 microns * specific gravity = 2.650 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00495 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title Vaterite * title Ca C O3 * title Kamhi S R * title On the structure of vaterite, CaCO3 * space = P 63/m m c * a = 4.130 b = 4.130 c = 8.490 * alpha = 90.0 beta = 90.0 gamma = 120.0 * core = O1 edge = K * atoms * ! elem x y z tag occ * Ca 0.00000 0.00000 0.00000 Ca 1.00000 * C 0.29000 0.58000 0.25000 C 0.33333 * O 0.12000 0.24000 0.25000 O1 0.33333 * O 0.38000 0.76000 0.12000 O2 0.33333 * ----------------------------------------------------------------- TITLE Vaterite TITLE Ca C O3 TITLE Kamhi S R TITLE On the structure of vaterite, CaCO3 HOLE 1 1.0 * O K edge (543.10 eV), second number is S0^2 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *RMAX 4.5430 *CRITERIA curved plane *DEBYE temp debye-temp *NLEG 4 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** 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 0.02 0.1 *** 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 -30 20 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card COREHOLE Final State Rule POTENTIALS * ipot Z element 0 8 O 1 2 1 20 Ca 2 3 2 6 C 1 2 3 8 O 1 2 RMULTIPLIER 1.65 AFOLP 1 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * this list contains 76 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.60804 1.05315 0.00000 2 C_1 1.21607 -1.28761 -0.74340 0.00000 3 O1_1 1.48680 0.00000 -1.48680 0.00000 3 O1_1 1.48680 1.07301 1.32160 0.00000 2 C_2 1.70234 0.60804 1.59005 0.00000 2 C_2 1.70234 0.92994 1.03250 1.10370 3 O2_1 1.77454 0.42920 1.32160 1.10370 3 O2_1 1.77454 0.92994 1.03250 -1.10370 3 O2_1 1.77454 0.42920 1.32160 -1.10370 3 O2_1 1.77454 0.92994 1.61070 1.10370 3 O2_2 2.16271 0.92994 1.61070 -1.10370 3 O2_2 2.16271 -0.42920 -0.74340 2.12250 1 Ca_1 2.28951 -0.42920 -0.74340 -2.12250 1 Ca_1 2.28951 -2.50368 -0.74340 0.00000 2 C_3 2.61172 0.60804 -2.53995 0.00000 2 C_3 2.61172 2.28908 1.32160 0.00000 3 O1_2 2.64320 0.00000 2.64320 0.00000 3 O1_2 2.64320 -2.64675 -0.45430 1.10370 3 O2_3 2.90342 0.92994 -2.51930 1.10370 3 O2_3 2.90341 -2.64675 -0.45430 -1.10370 3 O2_3 2.90342 0.92994 -2.51930 -1.10370 3 O2_3 2.90341 -2.96865 -0.47495 0.00000 2 C_4 3.00640 1.07301 -2.80840 0.00000 2 C_4 3.00640 -2.64675 -1.03250 1.10370 3 O2_4 3.04787 0.42920 -2.80840 1.10370 3 O2_4 3.04786 -2.64675 -1.03250 -1.10370 3 O2_4 3.04787 0.42920 -2.80840 -1.10370 3 O2_4 3.04786 -2.96865 -1.01185 0.00000 2 C_5 3.13636 0.60804 -3.07685 0.00000 2 C_5 3.13635 -3.14748 -0.74340 1.10370 3 O2_5 3.41723 0.92994 -3.09750 1.10370 3 O2_5 3.41723 -3.14748 -0.74340 -1.10370 3 O2_5 3.41723 0.92994 -3.09750 -1.10370 3 O2_5 3.41723 3.57668 0.57820 0.00000 3 O1_3 3.62311 -3.57668 0.57820 0.00000 3 O1_3 3.62311 -1.28761 3.38660 0.00000 3 O1_3 3.62312 2.28908 -2.80840 0.00000 3 O1_3 3.62312 -1.28761 1.32160 3.14130 3 O2_6 3.64312 1.78834 -0.45430 3.14130 3 O2_6 3.64312 -1.28761 1.32160 -3.14130 3 O2_6 3.64312 1.78834 -0.45430 -3.14130 3 O2_6 3.64312 -1.78834 1.03250 3.14130 3 O2_7 3.75925 1.78834 -1.03250 3.14130 3 O2_7 3.75925 -1.78834 1.03250 -3.14130 3 O2_7 3.75925 1.78834 -1.03250 -3.14130 3 O2_7 3.75925 -1.78834 1.61070 3.14130 3 O2_8 3.95731 2.28908 -0.74340 3.14130 3 O2_8 3.95731 -1.78834 1.61070 -3.14130 3 O2_8 3.95731 2.28908 -0.74340 -3.14130 3 O2_8 3.95731 3.14748 1.32160 2.12250 1 Ca_2 4.01973 -0.42920 3.38660 2.12250 1 Ca_2 4.01974 3.14748 1.32160 -2.12250 1 Ca_2 4.01973 -0.42920 3.38660 -2.12250 1 Ca_2 4.01974 3.57668 2.06500 0.00000 3 O1_4 4.13000 -3.57668 2.06500 0.00000 3 O1_4 4.13000 0.00000 4.13000 0.00000 3 O1_4 4.13000 3.57668 -2.06500 0.00000 3 O1_4 4.13000 -3.57668 -2.06500 0.00000 3 O1_4 4.13000 0.00000 -4.13000 0.00000 3 O1_4 4.13000 -2.50368 3.38660 0.00000 2 C_6 4.21159 4.18472 -0.47495 0.00000 2 C_6 4.21159 -2.64675 3.09750 1.10370 3 O2_9 4.22113 4.00589 -0.74340 1.10370 3 O2_9 4.22113 -2.64675 3.09750 -1.10370 3 O2_9 4.22113 4.00589 -0.74340 -1.10370 3 O2_9 4.22113 -2.96865 3.11815 0.00000 2 C_7 4.30532 4.18472 -1.01185 0.00000 2 C_7 4.30531 -0.85840 0.00000 4.24500 3 O1_5 4.33092 0.42920 -0.74340 4.24500 3 O1_5 4.33092 -0.85840 0.00000 -4.24500 3 O1_5 4.33092 0.42920 -0.74340 -4.24500 3 O1_5 4.33092 -1.78834 -2.51930 3.14130 3 O2_10 4.40600 -1.28761 -2.80840 3.14130 3 O2_10 4.40600 -1.78834 -2.51930 -3.14130 3 O2_10 4.40600 -1.28761 -2.80840 -3.14130 3 O2_10 4.40600 END -------------------------------------------------------------------------------------------------- 90deg -------------------------------------------------------------------------------------------------- * This feff6 input file was generated by Artemis 0.8.011 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 0.25 microns, unit edge step: 0.53 microns * specific gravity = 2.650 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00495 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title Vaterite * title Ca C O3 * title Kamhi S R * title On the structure of vaterite, CaCO3 * space = P 63/m m c * a = 4.130 b = 4.130 c = 8.490 * alpha = 90.0 beta = 90.0 gamma = 120.0 * core = O1 edge = K * atoms * ! elem x y z tag occ * Ca 0.00000 0.00000 0.00000 Ca 1.00000 * C 0.29000 0.58000 0.25000 C 0.33333 * O 0.12000 0.24000 0.25000 O1 0.33333 * O 0.38000 0.76000 0.12000 O2 0.33333 * ----------------------------------------------------------------- TITLE Vaterite TITLE Ca C O3 TITLE Kamhi S R TITLE On the structure of vaterite, CaCO3 HOLE 1 1.0 * O K edge (543.10 eV), second number is S0^2 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *RMAX 4.5430 *CRITERIA curved plane *DEBYE temp debye-temp *NLEG 4 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** 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 0.02 0.1 *** 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 -30 20 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card COREHOLE Final State Rule POTENTIALS * ipot Z element 0 8 O 1 2 1 20 Ca 2 3 2 6 C 1 2 3 8 O 1 2 RMULTIPLIER 1.65 AFOLP 1 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * this list contains 76 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.60804 1.05315 0.00000 2 C_1 1.21607 -1.28761 -0.74340 0.00000 3 O1_1 1.48680 0.00000 -1.48680 0.00000 3 O1_1 1.48680 1.07301 1.32160 0.00000 2 C_2 1.70234 0.60804 1.59005 0.00000 2 C_2 1.70234 0.92994 1.03250 1.10370 3 O2_1 1.77454 0.42920 1.32160 1.10370 3 O2_1 1.77454 0.92994 1.03250 -1.10370 3 O2_1 1.77454 0.42920 1.32160 -1.10370 3 O2_1 1.77454 0.92994 1.61070 1.10370 3 O2_2 2.16271 0.92994 1.61070 -1.10370 3 O2_2 2.16271 -0.42920 -0.74340 2.12250 1 Ca_1 2.28951 -0.42920 -0.74340 -2.12250 1 Ca_1 2.28951 -2.50368 -0.74340 0.00000 2 C_3 2.61172 0.60804 -2.53995 0.00000 2 C_3 2.61172 2.28908 1.32160 0.00000 3 O1_2 2.64320 0.00000 2.64320 0.00000 3 O1_2 2.64320 -2.64675 -0.45430 1.10370 3 O2_3 2.90342 0.92994 -2.51930 1.10370 3 O2_3 2.90341 -2.64675 -0.45430 -1.10370 3 O2_3 2.90342 0.92994 -2.51930 -1.10370 3 O2_3 2.90341 -2.96865 -0.47495 0.00000 2 C_4 3.00640 1.07301 -2.80840 0.00000 2 C_4 3.00640 -2.64675 -1.03250 1.10370 3 O2_4 3.04787 0.42920 -2.80840 1.10370 3 O2_4 3.04786 -2.64675 -1.03250 -1.10370 3 O2_4 3.04787 0.42920 -2.80840 -1.10370 3 O2_4 3.04786 -2.96865 -1.01185 0.00000 2 C_5 3.13636 0.60804 -3.07685 0.00000 2 C_5 3.13635 -3.14748 -0.74340 1.10370 3 O2_5 3.41723 0.92994 -3.09750 1.10370 3 O2_5 3.41723 -3.14748 -0.74340 -1.10370 3 O2_5 3.41723 0.92994 -3.09750 -1.10370 3 O2_5 3.41723 3.57668 0.57820 0.00000 3 O1_3 3.62311 -3.57668 0.57820 0.00000 3 O1_3 3.62311 -1.28761 3.38660 0.00000 3 O1_3 3.62312 2.28908 -2.80840 0.00000 3 O1_3 3.62312 -1.28761 1.32160 3.14130 3 O2_6 3.64312 1.78834 -0.45430 3.14130 3 O2_6 3.64312 -1.28761 1.32160 -3.14130 3 O2_6 3.64312 1.78834 -0.45430 -3.14130 3 O2_6 3.64312 -1.78834 1.03250 3.14130 3 O2_7 3.75925 1.78834 -1.03250 3.14130 3 O2_7 3.75925 -1.78834 1.03250 -3.14130 3 O2_7 3.75925 1.78834 -1.03250 -3.14130 3 O2_7 3.75925 -1.78834 1.61070 3.14130 3 O2_8 3.95731 2.28908 -0.74340 3.14130 3 O2_8 3.95731 -1.78834 1.61070 -3.14130 3 O2_8 3.95731 2.28908 -0.74340 -3.14130 3 O2_8 3.95731 3.14748 1.32160 2.12250 1 Ca_2 4.01973 -0.42920 3.38660 2.12250 1 Ca_2 4.01974 3.14748 1.32160 -2.12250 1 Ca_2 4.01973 -0.42920 3.38660 -2.12250 1 Ca_2 4.01974 3.57668 2.06500 0.00000 3 O1_4 4.13000 -3.57668 2.06500 0.00000 3 O1_4 4.13000 0.00000 4.13000 0.00000 3 O1_4 4.13000 3.57668 -2.06500 0.00000 3 O1_4 4.13000 -3.57668 -2.06500 0.00000 3 O1_4 4.13000 0.00000 -4.13000 0.00000 3 O1_4 4.13000 -2.50368 3.38660 0.00000 2 C_6 4.21159 4.18472 -0.47495 0.00000 2 C_6 4.21159 -2.64675 3.09750 1.10370 3 O2_9 4.22113 4.00589 -0.74340 1.10370 3 O2_9 4.22113 -2.64675 3.09750 -1.10370 3 O2_9 4.22113 4.00589 -0.74340 -1.10370 3 O2_9 4.22113 -2.96865 3.11815 0.00000 2 C_7 4.30532 4.18472 -1.01185 0.00000 2 C_7 4.30531 -0.85840 0.00000 4.24500 3 O1_5 4.33092 0.42920 -0.74340 4.24500 3 O1_5 4.33092 -0.85840 0.00000 -4.24500 3 O1_5 4.33092 0.42920 -0.74340 -4.24500 3 O1_5 4.33092 -1.78834 -2.51930 3.14130 3 O2_10 4.40600 -1.28761 -2.80840 3.14130 3 O2_10 4.40600 -1.78834 -2.51930 -3.14130 3 O2_10 4.40600 -1.28761 -2.80840 -3.14130 3 O2_10 4.40600 END --------------------------------------------------------------------------------------------------