" * This feff.inp file generated by ATOMS, version 2.50 " " * ATOMS written by and copyright (c) Bruce Ravel, 1992-1999" * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * " * total mu = 4102.5 cm^-1, delta mu = 2451.1 cm^-1" " * specific gravity = 21.512, cluster contains 55 atoms." * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * mcmaster corrections: 0.00043 ang^2 and 0.791E-06 ang^4 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * TITLE name: platinum TITLE formula: Pt TITLE sites: Pt1 " TITLE refer1: Kittel, ISSP" TITLE refer2: TITLE schoen: " TITLE notes1: metal, fcc" EDGE L3 S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 * r_scf [ l_scf n_scf ca ] * SCF 2.89809 0 10 0.1 *AFOLP 1.0 * ixc [ Vr Vi ] *EXCHANGE 0 0 0 EXAFS RPATH 3.2 * kmax [ delta_k delta_e ] *XANES 4.0 0.07 0.5 * r_fms [ l_fms ] *FMS 6.09809 0 * *RPATH 0.10000 * emin emax resolution *LDOS -20 20 0.1 POTENTIALS * ipot z [ label l_scmt l_fms stoichiometry ] 0 78 Pt -1 -1 0 1 78 Pt -1 -1 1 ATOMS 0.00000 0.00000 0.00000 0 Pt1 0.00000 1.96000 1.96000 0.00000 1 Pt1 2.77186 -1.96000 1.96000 0.00000 1 Pt1 2.77186 0.00000 -1.96000 -1.96000 1 Pt1 2.77186 0.00000 1.96000 1.96000 1 Pt1 2.77186 1.96000 -1.96000 0.00000 1 Pt1 2.77186 1.96000 0.00000 1.96000 1 Pt1 2.77186 1.96000 0.00000 -1.96000 1 Pt1 2.77186 -1.96000 -1.96000 0.00000 1 Pt1 2.77186 0.00000 -1.96000 1.96000 1 Pt1 2.77186 -1.96000 0.00000 -1.96000 1 Pt1 2.77186 0.00000 1.96000 -1.96000 1 Pt1 2.77186 -1.96000 0.00000 1.96000 1 Pt1 2.77186 3.92000 0.00000 0.00000 1 Pt1 3.92000 0.00000 0.00000 3.92000 1 Pt1 3.92000 0.00000 3.92000 0.00000 1 Pt1 3.92000 0.00000 0.00000 -3.92000 1 Pt1 3.92000 -3.92000 0.00000 0.00000 1 Pt1 3.92000 0.00000 -3.92000 0.00000 1 Pt1 3.92000 1.96000 -3.92000 1.96000 1 Pt1 4.80100 3.92000 1.96000 1.96000 1 Pt1 4.80100 -3.92000 -1.96000 1.96000 1 Pt1 4.80100 3.92000 -1.96000 1.96000 1 Pt1 4.80100 -1.96000 -3.92000 -1.96000 1 Pt1 4.80100 3.92000 -1.96000 -1.96000 1 Pt1 4.80100 1.96000 -1.96000 -3.92000 1 Pt1 4.80100 1.96000 3.92000 1.96000 1 Pt1 4.80100 -3.92000 1.96000 1.96000 1 Pt1 4.80100 1.96000 -1.96000 3.92000 1 Pt1 4.80100 -3.92000 1.96000 -1.96000 1 Pt1 4.80100 -1.96000 3.92000 1.96000 1 Pt1 4.80100 1.96000 1.96000 3.92000 1 Pt1 4.80100 -1.96000 1.96000 -3.92000 1 Pt1 4.80100 3.92000 1.96000 -1.96000 1 Pt1 4.80100 -1.96000 3.92000 -1.96000 1 Pt1 4.80100 -1.96000 1.96000 3.92000 1 Pt1 4.80100 -1.96000 -1.96000 -3.92000 1 Pt1 4.80100 -1.96000 -1.96000 3.92000 1 Pt1 4.80100 1.96000 1.96000 -3.92000 1 Pt1 4.80100 -3.92000 -1.96000 -1.96000 1 Pt1 4.80100 1.96000 3.92000 -1.96000 1 Pt1 4.80100 1.96000 -3.92000 -1.96000 1 Pt1 4.80100 -1.96000 -3.92000 1.96000 1 Pt1 4.80100 3.92000 3.92000 0.00000 1 Pt1 5.54372 3.92000 0.00000 3.92000 1 Pt1 5.54372 3.92000 0.00000 -3.92000 1 Pt1 5.54372 3.92000 -3.92000 0.00000 1 Pt1 5.54372 0.00000 3.92000 3.92000 1 Pt1 5.54372 0.00000 -3.92000 -3.92000 1 Pt1 5.54372 0.00000 3.92000 -3.92000 1 Pt1 5.54372 -3.92000 3.92000 0.00000 1 Pt1 5.54372 -3.92000 0.00000 -3.92000 1 Pt1 5.54372 -3.92000 0.00000 3.92000 1 Pt1 5.54372 -3.92000 -3.92000 0.00000 1 Pt1 5.54372 0.00000 -3.92000 3.92000 1 Pt1 5.54372 END