element(s): ['Fe', 'P'] AFLOW prototype label: AB4_oC20_20_a_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.295', '0.48907237', '0.54206897', '0.8270546', '0.318953', '0.3195738', '0.6130011', '0.4830168', '0.78953358', '0.94826365'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'P', 'P'] representative atom coordinates = [[0.8270546 0. 0. ] [0.318953 0.3195738 0.6130011 ] [0.4830168 0.78953358 0.94826365]] spacegroup = 20 cell = [[10.295, 0, 0], [0, 5.035, 0], [0, 0, 5.5806]] ========================================= Step Time Energy fmax BFGS: 0 09:22:26 0.447176 8.4106 BFGS: 1 09:22:26 -5.194638 6.9442 BFGS: 2 09:22:26 -9.560460 6.5983 BFGS: 3 09:22:26 -12.669634 6.3335 BFGS: 4 09:22:26 -15.052696 6.0941 BFGS: 5 09:22:26 -16.979332 5.8701 BFGS: 6 09:22:26 -18.600893 5.6599 BFGS: 7 09:22:26 -20.007323 5.4602 BFGS: 8 09:22:26 -21.249056 5.2714 BFGS: 9 09:22:26 -22.364581 5.0913 BFGS: 10 09:22:26 -23.381250 4.9186 BFGS: 11 09:22:26 -24.318205 4.7523 BFGS: 12 09:22:26 -25.189061 4.5914 BFGS: 13 09:22:26 -26.003770 4.4355 BFGS: 14 09:22:26 -26.769797 4.2842 BFGS: 15 09:22:26 -27.492958 4.1383 BFGS: 16 09:22:26 -28.177955 3.9962 BFGS: 17 09:22:26 -28.828637 3.8579 BFGS: 18 09:22:26 -29.447954 3.7233 BFGS: 19 09:22:26 -30.038395 3.5925 BFGS: 20 09:22:26 -30.602120 3.4654 BFGS: 21 09:22:26 -31.141037 3.3420 BFGS: 22 09:22:26 -31.656811 3.2222 BFGS: 23 09:22:26 -32.150880 3.1059 BFGS: 24 09:22:26 -32.624505 2.9928 BFGS: 25 09:22:26 -33.078793 2.8828 BFGS: 26 09:22:26 -33.514728 2.7757 BFGS: 27 09:22:26 -33.933092 2.6714 BFGS: 28 09:22:26 -34.334364 2.5698 BFGS: 29 09:22:26 -34.719278 2.4707 BFGS: 30 09:22:26 -35.088496 2.3788 BFGS: 31 09:22:26 -35.442623 2.2905 BFGS: 32 09:22:26 -35.781770 2.2049 BFGS: 33 09:22:26 -36.106249 2.1218 BFGS: 34 09:22:26 -36.416560 2.0410 BFGS: 35 09:22:26 -36.713174 1.9626 BFGS: 36 09:22:26 -36.996532 1.8862 BFGS: 37 09:22:26 -37.267058 1.8120 BFGS: 38 09:22:26 -37.525161 1.7398 BFGS: 39 09:22:26 -37.771235 1.6696 BFGS: 40 09:22:26 -38.005674 1.6015 BFGS: 41 09:22:26 -38.228859 1.5353 BFGS: 42 09:22:26 -38.441158 1.4709 BFGS: 43 09:22:26 -38.642924 1.4084 BFGS: 44 09:22:27 -38.834497 1.3477 BFGS: 45 09:22:27 -39.016202 1.2887 BFGS: 46 09:22:27 -39.188354 1.2313 BFGS: 47 09:22:27 -39.351254 1.1757 BFGS: 48 09:22:27 -39.505192 1.1216 BFGS: 49 09:22:27 -39.650449 1.0690 BFGS: 50 09:22:27 -39.787296 1.0180 BFGS: 51 09:22:27 -39.915999 0.9684 BFGS: 52 09:22:27 -40.036816 0.9202 BFGS: 53 09:22:27 -40.150009 0.8736 BFGS: 54 09:22:27 -40.255834 0.8283 BFGS: 55 09:22:27 -40.354546 0.7844 BFGS: 56 09:22:27 -40.446399 0.7419 BFGS: 57 09:22:27 -40.531652 0.7007 BFGS: 58 09:22:27 -40.610567 0.6610 BFGS: 59 09:22:27 -40.683409 0.6227 BFGS: 60 09:22:27 -40.750445 0.5858 BFGS: 61 09:22:27 -40.811946 0.5503 BFGS: 62 09:22:27 -40.868195 0.5162 BFGS: 63 09:22:27 -40.919477 0.4835 BFGS: 64 09:22:27 -40.966079 0.4522 BFGS: 65 09:22:27 -41.008288 0.4223 BFGS: 66 09:22:27 -41.046387 0.3937 BFGS: 67 09:22:27 -41.080655 0.3664 BFGS: 68 09:22:27 -41.111361 0.3403 BFGS: 69 09:22:27 -41.138758 0.3152 BFGS: 70 09:22:27 -41.163082 0.2911 BFGS: 71 09:22:27 -41.184547 0.2678 BFGS: 72 09:22:27 -41.203345 0.2451 BFGS: 73 09:22:27 -41.219646 0.2229 BFGS: 74 09:22:27 -41.233616 0.2010 BFGS: 75 09:22:27 -41.245464 0.1796 BFGS: 76 09:22:27 -41.255593 0.1704 BFGS: 77 09:22:27 -41.264566 0.1942 BFGS: 78 09:22:27 -41.273129 0.2163 BFGS: 79 09:22:27 -41.282231 0.2363 BFGS: 80 09:22:27 -41.292998 0.2538 BFGS: 81 09:22:27 -41.306492 0.2685 BFGS: 82 09:22:27 -41.323515 0.2893 BFGS: 83 09:22:27 -41.344463 0.3132 BFGS: 84 09:22:27 -41.369437 0.3382 BFGS: 85 09:22:27 -41.398321 0.3646 BFGS: 86 09:22:27 -41.430912 0.3929 BFGS: 87 09:22:27 -41.466960 0.4235 BFGS: 88 09:22:27 -41.506002 0.4565 BFGS: 89 09:22:27 -41.546912 0.4916 BFGS: 90 09:22:27 -41.600691 0.5314 BFGS: 91 09:22:27 -41.669512 0.5703 BFGS: 92 09:22:27 -41.739794 0.6003 BFGS: 93 09:22:27 -41.814047 0.6258 BFGS: 94 09:22:27 -41.893823 0.6491 BFGS: 95 09:22:27 -41.979895 0.6708 BFGS: 96 09:22:27 -42.072533 0.6913 BFGS: 97 09:22:27 -42.171600 0.7103 BFGS: 98 09:22:27 -42.276628 0.7273 BFGS: 99 09:22:27 -42.386920 0.7422 BFGS: 100 09:22:27 -42.501610 0.7546 BFGS: 101 09:22:27 -42.619942 0.7642 BFGS: 102 09:22:27 -42.741379 0.7708 BFGS: 103 09:22:27 -42.865691 0.7745 BFGS: 104 09:22:27 -42.993814 0.7758 BFGS: 105 09:22:27 -43.127273 0.7775 BFGS: 106 09:22:27 -43.221332 0.7587 BFGS: 107 09:22:27 -43.320922 0.7421 BFGS: 108 09:22:27 -43.406959 0.7197 BFGS: 109 09:22:27 -43.483353 0.6929 BFGS: 110 09:22:27 -43.567000 0.6654 BFGS: 111 09:22:27 -43.641845 0.6332 BFGS: 112 09:22:27 -43.713463 0.5974 BFGS: 113 09:22:27 -43.784570 0.5586 BFGS: 114 09:22:27 -43.854410 0.5165 BFGS: 115 09:22:27 -43.923522 0.4829 BFGS: 116 09:22:27 -43.992377 0.5308 BFGS: 117 09:22:27 -44.061555 0.5791 BFGS: 118 09:22:27 -44.131723 0.6421 BFGS: 119 09:22:27 -44.203582 0.7275 BFGS: 120 09:22:27 -44.277854 0.8127 BFGS: 121 09:22:27 -44.355197 0.8972 BFGS: 122 09:22:27 -44.436077 0.9805 BFGS: 123 09:22:27 -44.520564 1.0619 BFGS: 124 09:22:27 -44.608135 1.1401 BFGS: 125 09:22:27 -44.693309 1.2080 BFGS: 126 09:22:27 -44.769318 1.2564 BFGS: 127 09:22:27 -44.845677 1.2894 BFGS: 128 09:22:27 -44.927791 1.3092 BFGS: 129 09:22:27 -45.018245 1.3176 BFGS: 130 09:22:27 -45.118158 1.3153 BFGS: 131 09:22:27 -45.227821 1.3028 BFGS: 132 09:22:27 -45.346889 1.2806 BFGS: 133 09:22:27 -45.473934 1.2489 BFGS: 134 09:22:27 -45.606206 1.2079 BFGS: 135 09:22:27 -45.739959 1.1583 BFGS: 136 09:22:27 -45.871181 1.1012 BFGS: 137 09:22:27 -45.996530 1.0383 BFGS: 138 09:22:27 -46.113824 0.9712 BFGS: 139 09:22:27 -46.222025 0.9014 BFGS: 140 09:22:27 -46.316865 0.8332 BFGS: 141 09:22:27 -46.399983 0.7677 BFGS: 142 09:22:27 -46.473596 0.7049 BFGS: 143 09:22:27 -46.539513 0.6447 BFGS: 144 09:22:27 -46.599190 0.5871 BFGS: 145 09:22:27 -46.653789 0.5319 BFGS: 146 09:22:27 -46.704223 0.4789 BFGS: 147 09:22:27 -46.751207 0.4280 BFGS: 148 09:22:27 -46.795287 0.4482 BFGS: 149 09:22:27 -46.836883 0.4848 BFGS: 150 09:22:27 -46.876317 0.5210 BFGS: 151 09:22:27 -46.913844 0.5565 BFGS: 152 09:22:27 -46.949680 0.5913 BFGS: 153 09:22:27 -46.984030 0.6250 BFGS: 154 09:22:27 -47.017120 0.6574 BFGS: 155 09:22:27 -47.049220 0.6881 BFGS: 156 09:22:27 -47.080684 0.7167 BFGS: 157 09:22:27 -47.111972 0.7427 BFGS: 158 09:22:27 -47.143727 0.7652 BFGS: 159 09:22:27 -47.176892 0.7832 BFGS: 160 09:22:27 -47.209309 0.7933 BFGS: 161 09:22:27 -47.238757 0.7947 BFGS: 162 09:22:27 -47.266863 0.7885 BFGS: 163 09:22:27 -47.294668 0.7755 BFGS: 164 09:22:27 -47.322894 0.7562 BFGS: 165 09:22:27 -47.351986 0.7310 BFGS: 166 09:22:27 -47.382027 0.7004 BFGS: 167 09:22:27 -47.412651 0.6652 BFGS: 168 09:22:27 -47.443088 0.6268 BFGS: 169 09:22:27 -47.472445 0.5867 BFGS: 170 09:22:27 -47.500057 0.5463 BFGS: 171 09:22:27 -47.525665 0.5064 BFGS: 172 09:22:27 -47.549347 0.4675 BFGS: 173 09:22:27 -47.571339 0.4297 BFGS: 174 09:22:27 -47.591910 0.3929 BFGS: 175 09:22:27 -47.611308 0.3569 BFGS: 176 09:22:27 -47.629747 0.3217 BFGS: 177 09:22:27 -47.647404 0.2871 BFGS: 178 09:22:27 -47.664434 0.2855 BFGS: 179 09:22:27 -47.680966 0.2964 BFGS: 180 09:22:27 -47.697126 0.3054 BFGS: 181 09:22:27 -47.713038 0.3124 BFGS: 182 09:22:27 -47.728826 0.3174 BFGS: 183 09:22:27 -47.744614 0.3204 BFGS: 184 09:22:27 -47.760535 0.3212 BFGS: 185 09:22:27 -47.776709 0.3198 BFGS: 186 09:22:27 -47.793243 0.3162 BFGS: 187 09:22:27 -47.810218 0.3102 BFGS: 188 09:22:27 -47.827678 0.3019 BFGS: 189 09:22:27 -47.845620 0.2912 BFGS: 190 09:22:27 -47.864003 0.2782 BFGS: 191 09:22:27 -47.882731 0.2626 BFGS: 192 09:22:27 -47.901668 0.2445 BFGS: 193 09:22:27 -47.919341 0.2252 BFGS: 194 09:22:27 -47.935427 0.2052 BFGS: 195 09:22:27 -47.950066 0.1882 BFGS: 196 09:22:27 -47.963320 0.1763 BFGS: 197 09:22:27 -47.975191 0.1608 BFGS: 198 09:22:27 -47.985623 0.1416 BFGS: 199 09:22:27 -47.994499 0.1184 BFGS: 200 09:22:27 -48.001648 0.0915 BFGS: 201 09:22:27 -48.006828 0.0611 BFGS: 202 09:22:27 -48.009531 0.0648 BFGS: 203 09:22:27 -48.010602 0.0681 BFGS: 204 09:22:27 -48.012713 0.0643 BFGS: 205 09:22:27 -48.013583 0.0540 BFGS: 206 09:22:27 -48.014368 0.0401 BFGS: 207 09:22:27 -48.015138 0.0418 BFGS: 208 09:22:27 -48.015913 0.0479 BFGS: 209 09:22:27 -48.016361 0.0463 BFGS: 210 09:22:27 -48.016549 0.0420 BFGS: 211 09:22:27 -48.016681 0.0385 BFGS: 212 09:22:27 -48.016888 0.0342 BFGS: 213 09:22:27 -48.017120 0.0336 BFGS: 214 09:22:27 -48.017793 0.0323 BFGS: 215 09:22:27 -48.017933 0.0323 BFGS: 216 09:22:27 -48.018386 0.0254 BFGS: 217 09:22:27 -48.018533 0.0218 BFGS: 218 09:22:27 -48.018666 0.0177 BFGS: 219 09:22:27 -48.018710 0.0194 BFGS: 220 09:22:27 -48.018734 0.0187 BFGS: 221 09:22:27 -48.018749 0.0170 BFGS: 222 09:22:27 -48.018777 0.0138 BFGS: 223 09:22:27 -48.018825 0.0142 BFGS: 224 09:22:27 -48.018902 0.0157 BFGS: 225 09:22:27 -48.018982 0.0136 BFGS: 226 09:22:27 -48.019027 0.0076 BFGS: 227 09:22:27 -48.019040 0.0025 BFGS: 228 09:22:27 -48.019043 0.0009 BFGS: 229 09:22:27 -48.019044 0.0003 BFGS: 230 09:22:27 -48.019044 0.0001 BFGS: 231 09:22:27 -48.019044 0.0000 BFGS: 232 09:22:27 -48.019044 0.0000 BFGS: 233 09:22:27 -48.019044 0.0000 BFGS: 234 09:22:27 -48.019044 0.0000 BFGS: 235 09:22:27 -48.019044 0.0000 BFGS: 236 09:22:27 -48.019044 0.0000 BFGS: 237 09:22:27 -48.019044 0.0000 BFGS: 238 09:22:27 -48.019044 0.0000 Minimization converged after 238 steps. Maximum force component: 8.093537548492515e-09 eV/Angstrom Maximum stress component: 1.24499455430524e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[8.78457400e-01 0.00000000e+00 0.00000000e+00] [1.21542600e-01 0.00000000e+00 5.00000000e-01] [3.78457400e-01 5.00000000e-01 0.00000000e+00] [6.21542600e-01 5.00000000e-01 5.00000000e-01] [2.47327796e-01 5.00000000e-01 7.37864958e-01] [7.52672204e-01 5.00000000e-01 2.37864958e-01] [7.52672204e-01 5.00000000e-01 7.62135042e-01] [2.47327796e-01 5.00000000e-01 2.62135042e-01] [7.47327796e-01 1.20482735e-10 7.37864958e-01] [2.52672204e-01 1.00000000e+00 2.37864958e-01] [2.52672204e-01 1.20482735e-10 7.62135042e-01] [7.47327796e-01 1.00000000e+00 2.62135042e-01] [5.12105537e-01 7.56434711e-01 1.00000000e+00] [4.87894463e-01 2.43565289e-01 5.00000000e-01] [4.87894463e-01 7.56434711e-01 5.00000000e-01] [5.12105537e-01 2.43565289e-01 5.70586003e-11] [1.21055372e-02 2.56434711e-01 1.00000000e+00] [9.87894463e-01 7.43565289e-01 5.00000000e-01] [9.87894463e-01 2.56434711e-01 5.00000000e-01] [1.21055372e-02 7.43565289e-01 5.70586003e-11]] cellpar = Cell([9.722896461452393, 6.813753076828248, 6.779275203813846]) forces = [[-8.09353755e-09 0.00000000e+00 0.00000000e+00] [ 8.09353755e-09 0.00000000e+00 2.50683055e-31] [-8.09353755e-09 0.00000000e+00 0.00000000e+00] [ 8.09353755e-09 0.00000000e+00 2.50683055e-31] [ 4.60741342e-09 -1.69880619e-09 -3.29784393e-09] [-4.60741342e-09 1.69880619e-09 -3.29784393e-09] [-4.60741342e-09 -1.69880619e-09 3.29784393e-09] [ 4.60741342e-09 1.69880619e-09 3.29784393e-09] [ 4.60741342e-09 -1.69880619e-09 -3.29784393e-09] [-4.60741342e-09 1.69880619e-09 -3.29784393e-09] [-4.60741342e-09 -1.69880619e-09 3.29784393e-09] [ 4.60741342e-09 1.69880619e-09 3.29784393e-09] [-6.89102559e-10 1.46486944e-09 2.69340409e-09] [ 6.89102559e-10 -1.46486944e-09 2.69340409e-09] [ 6.89102559e-10 1.46486944e-09 -2.69340409e-09] [-6.89102559e-10 -1.46486944e-09 -2.69340409e-09] [-6.89102559e-10 1.46486944e-09 2.69340409e-09] [ 6.89102559e-10 -1.46486944e-09 2.69340409e-09] [ 6.89102559e-10 1.46486944e-09 -2.69340409e-09] [-6.89102559e-10 -1.46486944e-09 -2.69340409e-09]] stress = [-7.18556287e-11 -6.53964771e-12 -1.24499455e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.400952181712076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB4_oC20_20_a_2c, while relaxed is AB4_oC20_63_c_fg. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.