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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 17:47:29 -255.966860 19.456404 BFGS: 1 17:47:29 -265.497905 12.742625 BFGS: 2 17:47:29 -270.823156 11.855719 BFGS: 3 17:47:29 -273.836498 11.248326 BFGS: 4 17:47:29 -275.843485 10.390014 BFGS: 5 17:47:29 -277.493028 9.595421 BFGS: 6 17:47:29 -278.892143 8.911404 BFGS: 7 17:47:29 -280.165126 8.465128 BFGS: 8 17:47:30 -281.320310 8.163694 BFGS: 9 17:47:30 -282.421646 7.969085 BFGS: 10 17:47:30 -283.450508 7.642032 BFGS: 11 17:47:30 -284.460491 7.418932 BFGS: 12 17:47:30 -285.448932 7.153995 BFGS: 13 17:47:30 -286.444824 6.924010 BFGS: 14 17:47:30 -287.455137 6.714113 BFGS: 15 17:47:30 -288.557043 6.578874 BFGS: 16 17:47:30 -289.839377 6.554376 BFGS: 17 17:47:30 -291.441694 6.672247 BFGS: 18 17:47:30 -293.383098 6.880625 BFGS: 19 17:47:30 -295.379180 7.035209 BFGS: 20 17:47:30 -298.019422 7.607762 BFGS: 21 17:47:30 -301.093479 8.156317 BFGS: 22 17:47:30 -304.730759 9.072125 BFGS: 23 17:47:31 -307.375745 11.164641 BFGS: 24 17:47:31 -312.010243 11.708227 BFGS: 25 17:47:31 -317.105029 12.129863 BFGS: 26 17:47:31 -322.488648 13.241395 BFGS: 27 17:47:31 -328.186275 14.413974 BFGS: 28 17:47:31 -334.164756 15.617129 BFGS: 29 17:47:31 -340.413896 16.814290 BFGS: 30 17:47:31 -346.927025 18.013496 BFGS: 31 17:47:31 -353.648046 19.188513 BFGS: 32 17:47:31 -360.523854 20.317006 BFGS: 33 17:47:32 -367.468351 21.373863 BFGS: 34 17:47:32 -374.361122 22.333548 BFGS: 35 17:47:32 -380.988678 23.132881 BFGS: 36 17:47:32 -387.116423 23.774607 BFGS: 37 17:47:32 -392.374036 24.175625 BFGS: 38 17:47:32 -398.580179 24.567402 BFGS: 39 17:47:32 -406.957938 24.846699 BFGS: 40 17:47:32 -411.738043 24.670036 BFGS: 41 17:47:33 -416.400228 24.375274 BFGS: 42 17:47:33 -419.678196 24.091310 BFGS: 43 17:47:33 -422.198959 23.829006 BFGS: 44 17:47:33 -424.347275 23.586331 BFGS: 45 17:47:33 -426.287036 23.345031 BFGS: 46 17:47:33 -428.112097 23.086466 BFGS: 47 17:47:33 -429.880650 22.810830 BFGS: 48 17:47:33 -431.632093 22.504921 BFGS: 49 17:47:33 -433.398767 22.160544 BFGS: 50 17:47:33 -435.209321 21.760291 BFGS: 51 17:47:33 -437.086450 21.301833 BFGS: 52 17:47:33 -439.052613 20.757936 BFGS: 53 17:47:33 -441.125903 20.126044 BFGS: 54 17:47:33 -443.135113 19.424343 BFGS: 55 17:47:33 -444.970769 18.720576 BFGS: 56 17:47:33 -446.665157 17.977156 BFGS: 57 17:47:33 -448.216114 17.255360 BFGS: 58 17:47:33 -449.645898 16.498800 BFGS: 59 17:47:33 -450.958639 15.783789 BFGS: 60 17:47:33 -452.168584 15.058759 BFGS: 61 17:47:34 -453.287486 14.372072 BFGS: 62 17:47:34 -454.328454 13.686391 BFGS: 63 17:47:34 -455.305677 13.046946 BFGS: 64 17:47:34 -456.230674 12.419309 BFGS: 65 17:47:34 -457.116635 11.823723 BFGS: 66 17:47:34 -457.973124 11.233279 BFGS: 67 17:47:34 -458.809220 10.671793 BFGS: 68 17:47:34 -459.632179 10.116200 BFGS: 69 17:47:34 -460.452733 9.553401 BFGS: 70 17:47:34 -461.273996 9.485274 BFGS: 71 17:47:34 -462.095472 9.560147 BFGS: 72 17:47:34 -462.917321 9.641852 BFGS: 73 17:47:34 -463.740148 9.720894 BFGS: 74 17:47:34 -464.566315 9.800000 BFGS: 75 17:47:34 -465.395868 9.894592 BFGS: 76 17:47:34 -466.228326 9.971617 BFGS: 77 17:47:34 -467.062684 10.046857 BFGS: 78 17:47:34 -467.897806 10.113485 BFGS: 79 17:47:35 -468.733928 10.183704 BFGS: 80 17:47:35 -469.569108 10.238000 BFGS: 81 17:47:35 -470.405482 10.286404 BFGS: 82 17:47:35 -471.242279 10.331226 BFGS: 83 17:47:35 -472.079798 10.366649 BFGS: 84 17:47:35 -472.917365 10.394957 BFGS: 85 17:47:35 -473.755146 10.409489 BFGS: 86 17:47:35 -474.591769 10.416069 BFGS: 87 17:47:35 -475.426788 10.401910 BFGS: 88 17:47:35 -476.256197 10.363350 BFGS: 89 17:47:36 -477.077868 10.293833 BFGS: 90 17:47:36 -477.886980 10.209735 BFGS: 91 17:47:36 -478.677760 10.086932 BFGS: 92 17:47:36 -479.444826 9.925753 BFGS: 93 17:47:36 -480.182285 9.719392 BFGS: 94 17:47:36 -480.885727 9.475918 BFGS: 95 17:47:36 -481.553226 9.196297 BFGS: 96 17:47:37 -482.181840 8.894499 BFGS: 97 17:47:37 -482.773556 8.564129 BFGS: 98 17:47:37 -483.327769 8.225156 BFGS: 99 17:47:37 -483.848947 8.309690 BFGS: 100 17:47:37 -484.336196 8.848316 BFGS: 101 17:47:37 -484.797624 9.357595 BFGS: 102 17:47:38 -485.229146 9.876879 BFGS: 103 17:47:38 -485.642674 10.353583 BFGS: 104 17:47:38 -486.029284 10.869214 BFGS: 105 17:47:38 -486.404373 11.320494 BFGS: 106 17:47:38 -486.759041 11.770691 BFGS: 107 17:47:39 -487.102459 12.217760 BFGS: 108 17:47:39 -487.432073 12.673070 BFGS: 109 17:47:39 -487.753622 13.098447 BFGS: 110 17:47:39 -488.065729 13.525545 BFGS: 111 17:47:39 -488.371990 13.924015 BFGS: 112 17:47:39 -488.672001 14.316397 BFGS: 113 17:47:39 -488.968803 14.678896 BFGS: 114 17:47:39 -489.261328 15.037868 BFGS: 115 17:47:40 -489.551636 15.358444 BFGS: 116 17:47:40 -489.841003 15.664886 BFGS: 117 17:47:40 -490.129278 15.935898 BFGS: 118 17:47:40 -490.418609 16.190310 BFGS: 119 17:47:40 -490.709228 16.398263 BFGS: 120 17:47:40 -491.001800 16.574563 BFGS: 121 17:47:40 -491.297582 16.701177 BFGS: 122 17:47:40 -491.597561 16.803015 BFGS: 123 17:47:41 -491.901939 16.854876 BFGS: 124 17:47:41 -492.214168 16.855999 BFGS: 125 17:47:41 -492.533397 16.800199 BFGS: 126 17:47:41 -492.864900 16.678651 BFGS: 127 17:47:41 -493.204933 16.496367 BFGS: 128 17:47:41 -493.562995 16.215028 BFGS: 129 17:47:41 -493.939266 15.829221 BFGS: 130 17:47:41 -494.343798 15.290340 BFGS: 131 17:47:41 -494.776684 14.585077 BFGS: 132 17:47:41 -495.210629 13.708105 BFGS: 133 17:47:41 -495.606796 12.750429 BFGS: 134 17:47:41 -495.977444 11.707222 BFGS: 135 17:47:42 -496.326384 10.611615 BFGS: 136 17:47:42 -496.654267 9.454452 BFGS: 137 17:47:42 -496.953330 8.282494 BFGS: 138 17:47:42 -497.221186 7.342064 BFGS: 139 17:47:42 -497.448917 6.622196 BFGS: 140 17:47:42 -497.643920 5.886412 BFGS: 141 17:47:42 -497.805217 5.160614 BFGS: 142 17:47:42 -497.942796 4.444973 BFGS: 143 17:47:42 -498.060230 3.734016 BFGS: 144 17:47:42 -498.164049 3.041126 BFGS: 145 17:47:42 -498.257681 2.342876 BFGS: 146 17:47:42 -498.343905 1.661276 BFGS: 147 17:47:42 -498.428188 2.013775 BFGS: 148 17:47:42 -498.524601 2.790454 BFGS: 149 17:47:42 -498.642383 3.558429 BFGS: 150 17:47:42 -498.855633 4.321104 BFGS: 151 17:47:42 -499.146121 4.276541 BFGS: 152 17:47:42 -499.423285 3.641300 BFGS: 153 17:47:42 -499.618665 2.468021 BFGS: 154 17:47:43 -499.718645 2.987642 BFGS: 155 17:47:43 -499.759162 3.061436 BFGS: 156 17:47:43 -499.853756 2.344774 BFGS: 157 17:47:43 -499.912065 2.480330 BFGS: 158 17:47:43 -499.958869 1.886084 BFGS: 159 17:47:43 -500.022577 1.650759 BFGS: 160 17:47:43 -500.065585 1.834289 BFGS: 161 17:47:43 -500.079439 1.957020 BFGS: 162 17:47:43 -500.085398 1.972746 BFGS: 163 17:47:43 -500.088112 2.050004 BFGS: 164 17:47:44 -500.091239 2.089133 BFGS: 165 17:47:44 -500.093337 2.099836 BFGS: 166 17:47:44 -500.130225 2.074499 BFGS: 167 17:47:44 -500.184081 2.009120 BFGS: 168 17:47:44 -500.283835 2.190451 BFGS: 169 17:47:44 -500.353038 1.249084 BFGS: 170 17:47:44 -500.372706 0.349683 BFGS: 171 17:47:44 -500.375477 0.379225 BFGS: 172 17:47:44 -500.375889 0.337980 BFGS: 173 17:47:44 -500.375927 0.331454 BFGS: 174 17:47:44 -500.375949 0.323611 BFGS: 175 17:47:44 -500.375960 0.319864 BFGS: 176 17:47:44 -500.375964 0.315355 BFGS: 177 17:47:44 -500.375965 0.315338 BFGS: 178 17:47:44 -500.375970 0.315042 BFGS: 179 17:47:44 -500.375980 0.314548 BFGS: 180 17:47:44 -500.376010 0.312867 BFGS: 181 17:47:45 -500.376082 0.308508 BFGS: 182 17:47:45 -500.376269 0.296584 BFGS: 183 17:47:45 -500.376712 0.267229 BFGS: 184 17:47:45 -500.377646 0.232528 BFGS: 185 17:47:45 -500.379140 0.204878 BFGS: 186 17:47:45 -500.380167 0.131422 BFGS: 187 17:47:45 -500.380804 0.013543 BFGS: 188 17:47:45 -500.380821 0.002394 BFGS: 189 17:47:45 -500.380821 0.000404 BFGS: 190 17:47:45 -500.380821 0.000035 BFGS: 191 17:47:45 -500.380821 0.000002 BFGS: 192 17:47:45 -500.380821 0.000000 BFGS: 193 17:47:45 -500.380821 0.000000 BFGS: 194 17:47:45 -500.380821 0.000000 Minimization converged after 194 steps. Maximum force component: 4.564861450149367e-09 eV/Angstrom Maximum stress component: 1.4531518896271099e-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 = [[6.58530778e-01 1.51591751e-33 3.55742845e-32] [3.41469222e-01 1.62161797e-33 5.00000000e-01] [1.58530778e-01 5.00000000e-01 2.19992151e-32] [8.41469222e-01 5.00000000e-01 5.00000000e-01] [3.60809053e-01 5.00000000e-01 6.83789174e-01] [6.39190947e-01 5.00000000e-01 1.83789174e-01] [6.39190947e-01 5.00000000e-01 8.16210826e-01] [3.60809053e-01 5.00000000e-01 3.16210826e-01] [8.60809053e-01 6.06847905e-13 6.83789174e-01] [1.39190947e-01 1.00000000e+00 1.83789174e-01] [1.39190947e-01 6.06847905e-13 8.16210826e-01] [8.60809053e-01 1.00000000e+00 3.16210826e-01] [4.08407490e-01 7.55282240e-01 1.00000000e+00] [5.91592510e-01 2.44717760e-01 5.00000000e-01] [5.91592510e-01 7.55282240e-01 5.00000000e-01] [4.08407490e-01 2.44717760e-01 7.07950940e-13] [9.08407490e-01 2.55282240e-01 1.00000000e+00] [9.15925105e-02 7.44717760e-01 5.00000000e-01] [9.15925105e-02 2.55282240e-01 5.00000000e-01] [9.08407490e-01 7.44717760e-01 7.07950664e-13]] cellpar = Cell([7.5460429052500935, 4.205755687446754, 5.444423682835734]) forces = [[-2.19419496e-09 0.00000000e+00 0.00000000e+00] [ 2.19419496e-09 0.00000000e+00 0.00000000e+00] [-2.19419496e-09 0.00000000e+00 0.00000000e+00] [ 2.19419496e-09 0.00000000e+00 0.00000000e+00] [-5.15842641e-10 -9.87120143e-10 -4.56486145e-09] [ 5.15842641e-10 9.87120143e-10 -4.56486145e-09] [ 5.15842641e-10 -9.87120143e-10 4.56486145e-09] [-5.15842641e-10 9.87120143e-10 4.56486145e-09] [-5.15842641e-10 -9.87120143e-10 -4.56486145e-09] [ 5.15842641e-10 9.87120143e-10 -4.56486145e-09] [ 5.15842641e-10 -9.87120143e-10 4.56486145e-09] [-5.15842641e-10 9.87120143e-10 4.56486145e-09] [ 8.62518342e-10 5.17908608e-11 1.14441666e-09] [-8.62518342e-10 -5.17908608e-11 1.14441666e-09] [-8.62518342e-10 5.17908608e-11 -1.14441666e-09] [ 8.62518342e-10 -5.17908608e-11 -1.14441666e-09] [ 8.62518342e-10 5.17908608e-11 1.14441666e-09] [-8.62518342e-10 -5.17908608e-11 1.14441666e-09] [-8.62518342e-10 5.17908608e-11 -1.14441666e-09] [ 8.62518342e-10 -5.17908608e-11 -1.14441666e-09]] stress = [-1.45315189e-10 -9.99671518e-11 1.03404234e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -25.019041068665675 =============================================== 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.