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 12:06:55 -255.966860 19.456404 BFGS: 1 12:06:55 -265.497905 12.742625 BFGS: 2 12:06:55 -270.823156 11.855719 BFGS: 3 12:06:55 -273.836498 11.248326 BFGS: 4 12:06:55 -275.843485 10.390014 BFGS: 5 12:06:55 -277.493028 9.595421 BFGS: 6 12:06:55 -278.892143 8.911404 BFGS: 7 12:06:55 -280.165126 8.465128 BFGS: 8 12:06:55 -281.320310 8.163694 BFGS: 9 12:06:55 -282.421646 7.969085 BFGS: 10 12:06:55 -283.450508 7.642032 BFGS: 11 12:06:55 -284.460491 7.418932 BFGS: 12 12:06:56 -285.448932 7.153995 BFGS: 13 12:06:56 -286.444824 6.924010 BFGS: 14 12:06:56 -287.455137 6.714113 BFGS: 15 12:06:56 -288.557043 6.578874 BFGS: 16 12:06:56 -289.839377 6.554376 BFGS: 17 12:06:56 -291.441694 6.672247 BFGS: 18 12:06:56 -293.383098 6.880625 BFGS: 19 12:06:56 -295.379180 7.035209 BFGS: 20 12:06:56 -298.019422 7.607762 BFGS: 21 12:06:56 -301.093479 8.156317 BFGS: 22 12:06:57 -304.730759 9.072125 BFGS: 23 12:06:57 -307.375745 11.164641 BFGS: 24 12:06:57 -312.010243 11.708227 BFGS: 25 12:06:57 -317.105029 12.129863 BFGS: 26 12:06:57 -322.488648 13.241395 BFGS: 27 12:06:57 -328.186275 14.413974 BFGS: 28 12:06:57 -334.164756 15.617129 BFGS: 29 12:06:57 -340.413896 16.814290 BFGS: 30 12:06:57 -346.927025 18.013496 BFGS: 31 12:06:57 -353.648046 19.188513 BFGS: 32 12:06:57 -360.523854 20.317006 BFGS: 33 12:06:57 -367.468351 21.373863 BFGS: 34 12:06:57 -374.361122 22.333548 BFGS: 35 12:06:58 -380.988678 23.132881 BFGS: 36 12:06:58 -387.116423 23.774607 BFGS: 37 12:06:58 -392.374036 24.175625 BFGS: 38 12:06:58 -398.580179 24.567402 BFGS: 39 12:06:58 -406.957938 24.846699 BFGS: 40 12:06:58 -411.738043 24.670036 BFGS: 41 12:06:58 -416.400228 24.375274 BFGS: 42 12:06:58 -419.678196 24.091310 BFGS: 43 12:06:58 -422.198959 23.829006 BFGS: 44 12:06:58 -424.347275 23.586331 BFGS: 45 12:06:59 -426.287036 23.345031 BFGS: 46 12:06:59 -428.112097 23.086466 BFGS: 47 12:06:59 -429.880650 22.810830 BFGS: 48 12:06:59 -431.632093 22.504921 BFGS: 49 12:06:59 -433.398767 22.160544 BFGS: 50 12:06:59 -435.209321 21.760291 BFGS: 51 12:06:59 -437.086450 21.301833 BFGS: 52 12:06:59 -439.052613 20.757936 BFGS: 53 12:06:59 -441.125903 20.126044 BFGS: 54 12:06:59 -443.135113 19.424343 BFGS: 55 12:06:59 -444.970769 18.720576 BFGS: 56 12:07:00 -446.665157 17.977156 BFGS: 57 12:07:00 -448.216114 17.255360 BFGS: 58 12:07:00 -449.645898 16.498800 BFGS: 59 12:07:00 -450.958639 15.783789 BFGS: 60 12:07:00 -452.168584 15.058759 BFGS: 61 12:07:00 -453.287486 14.372072 BFGS: 62 12:07:00 -454.328455 13.686391 BFGS: 63 12:07:00 -455.305677 13.046946 BFGS: 64 12:07:00 -456.230674 12.419309 BFGS: 65 12:07:00 -457.116635 11.823723 BFGS: 66 12:07:00 -457.973124 11.233279 BFGS: 67 12:07:00 -458.809220 10.671793 BFGS: 68 12:07:00 -459.632180 10.116200 BFGS: 69 12:07:00 -460.452733 9.553401 BFGS: 70 12:07:00 -461.273996 9.485274 BFGS: 71 12:07:00 -462.095472 9.560147 BFGS: 72 12:07:01 -462.917321 9.641852 BFGS: 73 12:07:01 -463.740148 9.720894 BFGS: 74 12:07:01 -464.566315 9.800000 BFGS: 75 12:07:01 -465.395868 9.894592 BFGS: 76 12:07:01 -466.228326 9.971617 BFGS: 77 12:07:01 -467.062684 10.046857 BFGS: 78 12:07:01 -467.897806 10.113485 BFGS: 79 12:07:01 -468.733928 10.183704 BFGS: 80 12:07:01 -469.569108 10.238000 BFGS: 81 12:07:01 -470.405482 10.286404 BFGS: 82 12:07:01 -471.242279 10.331226 BFGS: 83 12:07:01 -472.079798 10.366649 BFGS: 84 12:07:02 -472.917365 10.394957 BFGS: 85 12:07:02 -473.755146 10.409489 BFGS: 86 12:07:02 -474.591769 10.416069 BFGS: 87 12:07:02 -475.426787 10.401910 BFGS: 88 12:07:02 -476.256196 10.363350 BFGS: 89 12:07:02 -477.077867 10.293833 BFGS: 90 12:07:02 -477.886980 10.209735 BFGS: 91 12:07:02 -478.677760 10.086932 BFGS: 92 12:07:02 -479.444825 9.925753 BFGS: 93 12:07:02 -480.182285 9.719392 BFGS: 94 12:07:02 -480.885726 9.475918 BFGS: 95 12:07:03 -481.553226 9.196297 BFGS: 96 12:07:03 -482.181839 8.894499 BFGS: 97 12:07:03 -482.773556 8.564129 BFGS: 98 12:07:03 -483.327769 8.225156 BFGS: 99 12:07:03 -483.848947 8.309690 BFGS: 100 12:07:03 -484.336196 8.848316 BFGS: 101 12:07:03 -484.797624 9.357595 BFGS: 102 12:07:03 -485.229146 9.876879 BFGS: 103 12:07:03 -485.642674 10.353583 BFGS: 104 12:07:03 -486.029284 10.869215 BFGS: 105 12:07:03 -486.404373 11.320495 BFGS: 106 12:07:04 -486.759041 11.770691 BFGS: 107 12:07:04 -487.102459 12.217761 BFGS: 108 12:07:04 -487.432073 12.673071 BFGS: 109 12:07:04 -487.753622 13.098448 BFGS: 110 12:07:04 -488.065729 13.525545 BFGS: 111 12:07:04 -488.371990 13.924015 BFGS: 112 12:07:04 -488.672001 14.316398 BFGS: 113 12:07:04 -488.968803 14.678896 BFGS: 114 12:07:04 -489.261327 15.037869 BFGS: 115 12:07:04 -489.551635 15.358445 BFGS: 116 12:07:04 -489.841003 15.664887 BFGS: 117 12:07:04 -490.129278 15.935899 BFGS: 118 12:07:05 -490.418608 16.190311 BFGS: 119 12:07:05 -490.709227 16.398264 BFGS: 120 12:07:05 -491.001799 16.574564 BFGS: 121 12:07:05 -491.297581 16.701179 BFGS: 122 12:07:05 -491.597560 16.803016 BFGS: 123 12:07:05 -491.901938 16.854878 BFGS: 124 12:07:05 -492.214167 16.856001 BFGS: 125 12:07:05 -492.533396 16.800201 BFGS: 126 12:07:05 -492.864899 16.678652 BFGS: 127 12:07:05 -493.204932 16.496369 BFGS: 128 12:07:05 -493.562994 16.215029 BFGS: 129 12:07:05 -493.939265 15.829222 BFGS: 130 12:07:06 -494.343797 15.290341 BFGS: 131 12:07:06 -494.776682 14.585078 BFGS: 132 12:07:06 -495.210628 13.708107 BFGS: 133 12:07:06 -495.606795 12.750431 BFGS: 134 12:07:06 -495.977443 11.707223 BFGS: 135 12:07:06 -496.326383 10.611617 BFGS: 136 12:07:06 -496.654266 9.454454 BFGS: 137 12:07:06 -496.953329 8.282497 BFGS: 138 12:07:06 -497.221185 7.342067 BFGS: 139 12:07:06 -497.448916 6.622199 BFGS: 140 12:07:06 -497.643919 5.886415 BFGS: 141 12:07:07 -497.805216 5.160618 BFGS: 142 12:07:07 -497.942796 4.444976 BFGS: 143 12:07:07 -498.060230 3.734019 BFGS: 144 12:07:07 -498.164049 3.041129 BFGS: 145 12:07:07 -498.257681 2.342878 BFGS: 146 12:07:07 -498.343905 1.661279 BFGS: 147 12:07:07 -498.428188 2.013773 BFGS: 148 12:07:07 -498.524601 2.790453 BFGS: 149 12:07:07 -498.642383 3.558428 BFGS: 150 12:07:07 -498.855633 4.321105 BFGS: 151 12:07:07 -499.146120 4.276544 BFGS: 152 12:07:08 -499.423284 3.641305 BFGS: 153 12:07:08 -499.618665 2.468028 BFGS: 154 12:07:08 -499.718645 2.987640 BFGS: 155 12:07:08 -499.759163 3.061437 BFGS: 156 12:07:08 -499.853756 2.344782 BFGS: 157 12:07:08 -499.912065 2.480332 BFGS: 158 12:07:08 -499.958869 1.886081 BFGS: 159 12:07:08 -500.022577 1.650756 BFGS: 160 12:07:08 -500.065585 1.834289 BFGS: 161 12:07:08 -500.079439 1.957020 BFGS: 162 12:07:08 -500.085398 1.972750 BFGS: 163 12:07:08 -500.088112 2.050007 BFGS: 164 12:07:09 -500.091239 2.089126 BFGS: 165 12:07:09 -500.093336 2.099830 BFGS: 166 12:07:09 -500.130236 2.074539 BFGS: 167 12:07:09 -500.184106 2.009065 BFGS: 168 12:07:09 -500.283871 2.190125 BFGS: 169 12:07:09 -500.353056 1.248534 BFGS: 170 12:07:09 -500.372708 0.349426 BFGS: 171 12:07:09 -500.375476 0.379265 BFGS: 172 12:07:09 -500.375887 0.338031 BFGS: 173 12:07:09 -500.375925 0.331511 BFGS: 174 12:07:10 -500.375947 0.323664 BFGS: 175 12:07:10 -500.375958 0.319926 BFGS: 176 12:07:10 -500.375963 0.315401 BFGS: 177 12:07:10 -500.375963 0.315404 BFGS: 178 12:07:10 -500.375964 0.315803 BFGS: 179 12:07:10 -500.375967 0.316110 BFGS: 180 12:07:10 -500.375977 0.316542 BFGS: 181 12:07:10 -500.375999 0.316585 BFGS: 182 12:07:11 -500.376060 0.315085 BFGS: 183 12:07:11 -500.376213 0.308705 BFGS: 184 12:07:11 -500.376584 0.288880 BFGS: 185 12:07:11 -500.377383 0.238747 BFGS: 186 12:07:11 -500.378788 0.176431 BFGS: 187 12:07:11 -500.380162 0.112008 BFGS: 188 12:07:11 -500.380694 0.048899 BFGS: 189 12:07:11 -500.380820 0.004410 BFGS: 190 12:07:12 -500.380821 0.000511 BFGS: 191 12:07:12 -500.380821 0.000072 BFGS: 192 12:07:12 -500.380821 0.000009 BFGS: 193 12:07:12 -500.380821 0.000000 BFGS: 194 12:07:12 -500.380821 0.000000 BFGS: 195 12:07:12 -500.380821 0.000000 Minimization converged after 195 steps. Maximum force component: 5.526894391368747e-09 eV/Angstrom Maximum stress component: 2.721884602596385e-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 0.00000000e+00 6.49312619e-33] [3.41469222e-01 0.00000000e+00 5.00000000e-01] [1.58530778e-01 5.00000000e-01 2.35647431e-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 1.11599618e-12 6.83789174e-01] [1.39190947e-01 1.00000000e+00 1.83789174e-01] [1.39190947e-01 1.11599618e-12 8.16210826e-01] [8.60809053e-01 1.00000000e+00 3.16210826e-01] [4.08407490e-01 7.55282240e-01 1.14397380e-12] [5.91592510e-01 2.44717760e-01 5.00000000e-01] [5.91592510e-01 7.55282240e-01 5.00000000e-01] [4.08407490e-01 2.44717760e-01 1.00000000e+00] [9.08407490e-01 2.55282240e-01 1.14397380e-12] [9.15925105e-02 7.44717760e-01 5.00000000e-01] [9.15925105e-02 2.55282240e-01 5.00000000e-01] [9.08407490e-01 7.44717760e-01 1.00000000e+00]] cellpar = Cell([7.546042905300163, 4.205755687434655, 5.444423682873789]) forces = [[ 5.52689439e-09 0.00000000e+00 -4.29489299e-30] [-5.52689439e-09 0.00000000e+00 4.29489299e-30] [ 5.52689439e-09 0.00000000e+00 -6.44233949e-30] [-5.52689439e-09 0.00000000e+00 -4.29489299e-30] [-7.54384182e-10 3.03893232e-10 5.27302283e-09] [ 7.54384182e-10 -3.03893232e-10 5.27302283e-09] [ 7.54384182e-10 3.03893232e-10 -5.27302283e-09] [-7.54384182e-10 -3.03893232e-10 -5.27302283e-09] [-7.54384182e-10 3.03893232e-10 5.27302283e-09] [ 7.54384182e-10 -3.03893232e-10 5.27302283e-09] [ 7.54384182e-10 3.03893232e-10 -5.27302283e-09] [-7.54384182e-10 -3.03893232e-10 -5.27302283e-09] [-2.06716181e-09 1.20347010e-09 -4.47205405e-10] [ 2.06716181e-09 -1.20347010e-09 -4.47205405e-10] [ 2.06716181e-09 1.20347010e-09 4.47205405e-10] [-2.06716181e-09 -1.20347010e-09 4.47205405e-10] [-2.06716181e-09 1.20347010e-09 -4.47205405e-10] [ 2.06716181e-09 -1.20347010e-09 -4.47205405e-10] [ 2.06716181e-09 1.20347010e-09 4.47205405e-10] [-2.06716181e-09 -1.20347010e-09 4.47205405e-10]] stress = [1.83833739e-10 3.00169760e-11 2.72188460e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -25.019041068665565 =============================================== 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.