Feff 8.40 XANES: FOLP: Expert option, please read documentation carefully and check your results. MeCbl-Groundstate-Kedge WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 16 150 16 4.95600E+00 4.13500E+00 1.05780E+01 150 4.38400E+00 3.71300E+00 1.03550E+01 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 152 15 152 4.79000E+00 3.73400E+00 8.80800E+00 15 4.43900E+00 3.75600E+00 9.28400E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 15 62 15 4.43900E+00 3.75600E+00 9.28400E+00 62 4.21300E+00 3.31200E+00 9.47500E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 12 207 12 5.31500E+00 4.78100E+00 5.80300E+00 207 5.63800E+00 4.60700E+00 5.31500E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 151 39 151 3.27300E+00 3.45000E+00 9.23200E+00 39 3.46800E+00 2.61800E+00 9.18500E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 151 116 151 3.27300E+00 3.45000E+00 9.23200E+00 116 2.59700E+00 2.90000E+00 9.53600E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 168 34 168 6.56100E+00 4.52400E+00 5.18900E+00 34 6.35700E+00 3.74800E+00 5.35400E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 168 103 168 6.56100E+00 4.52400E+00 5.18900E+00 103 7.05900E+00 4.19700E+00 4.83600E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 57 117 57 4.50300E+00 1.84500E+00 9.53000E+00 117 3.80000E+00 1.85700E+00 9.70800E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 199 142 199 1.93500E+00 7.39000E+00 1.14500E+01 142 1.67300E+00 7.27900E+00 1.22390E+01 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 35 169 35 4.75700E+00 5.49400E+00 4.57000E+00 169 5.22900E+00 4.76100E+00 4.49000E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 101 181 101 4.97300E+00 2.58300E+00 5.99200E+00 181 5.30200E+00 1.77600E+00 6.11100E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 181 102 181 5.30200E+00 1.77600E+00 6.11100E+00 102 4.99900E+00 1.26800E+00 6.76500E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 226 26 226 9.23600E+00 2.33500E+00 1.38350E+01 26 8.94100E+00 1.76200E+00 1.41230E+01 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 85 179 85 1.00220E+01 3.26800E+00 1.43880E+01 179 9.98600E+00 2.39300E+00 1.44790E+01 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 80 178 80 9.56100E+00 4.13700E+00 1.52920E+01 178 1.00360E+01 4.86800E+00 1.54080E+01 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 178 79 178 1.00360E+01 4.86800E+00 1.54080E+01 79 1.05840E+01 4.93500E+00 1.60910E+01 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 166 206 166 3.54600E+00 8.25000E-01 6.20900E+00 206 3.57400E+00 2.48000E-01 6.92600E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 166 167 166 3.54600E+00 8.25000E-01 6.20900E+00 167 3.16400E+00 5.45000E-01 6.61000E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 179 86 179 9.98600E+00 2.39300E+00 1.44790E+01 86 1.06720E+01 1.95700E+00 1.48160E+01 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 96 180 96 1.31900E+01 8.09800E+00 7.39000E+00 180 1.29360E+01 8.00800E+00 6.55300E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 180 95 180 1.29360E+01 8.00800E+00 6.55300E+00 95 1.35060E+01 8.16700E+00 5.90100E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 206 167 206 3.57400E+00 2.48000E-01 6.92600E+00 167 3.16400E+00 5.45000E-01 6.61000E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 143 200 143 -9.70000E-02 5.74800E+00 6.86200E+00 200 -6.62000E-01 5.34300E+00 7.33400E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 162 204 162 1.17990E+01 8.22100E+00 1.44600E+01 204 1.25300E+01 8.67700E+00 1.41230E+01 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 129 184 129 5.74000E-01 4.96500E+00 1.37990E+01 184 2.11000E-01 4.22900E+00 1.34780E+01 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 183 124 183 4.62200E+00 2.38800E+00 1.58030E+01 124 5.27700E+00 1.82000E+00 1.56510E+01 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 183 123 183 4.62200E+00 2.38800E+00 1.58030E+01 123 3.98000E+00 2.17800E+00 1.63630E+01 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 182 114 182 2.46900E+00 2.13800E+00 4.13400E+00 114 2.68500E+00 2.69100E+00 3.48300E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 182 113 182 2.46900E+00 2.13800E+00 4.13400E+00 113 2.50900E+00 1.26800E+00 4.00100E+00 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 160 203 160 -3.97000E-01 8.66400E+00 1.39840E+01 203 -5.53000E-01 8.86500E+00 1.48640E+01 Run continues in case you really meant it. WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT. atoms 203 161 203 -5.53000E-01 8.86500E+00 1.48640E+01 161 -9.69000E-01 8.22800E+00 1.53400E+01 Run continues in case you really meant it.