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 09:22:17 -255.966860 19.4564 BFGS: 1 09:22:17 -265.497905 12.7426 BFGS: 2 09:22:17 -270.823156 11.8557 BFGS: 3 09:22:17 -273.836498 11.2483 BFGS: 4 09:22:17 -275.843485 10.3900 BFGS: 5 09:22:17 -277.493028 9.5954 BFGS: 6 09:22:17 -278.892143 8.9114 BFGS: 7 09:22:17 -280.165126 8.4651 BFGS: 8 09:22:17 -281.320310 8.1637 BFGS: 9 09:22:17 -282.421646 7.9691 BFGS: 10 09:22:17 -283.450508 7.6420 BFGS: 11 09:22:17 -284.460491 7.4189 BFGS: 12 09:22:17 -285.448932 7.1540 BFGS: 13 09:22:17 -286.444824 6.9240 BFGS: 14 09:22:17 -287.455137 6.7141 BFGS: 15 09:22:17 -288.557043 6.5789 BFGS: 16 09:22:17 -289.839377 6.5544 BFGS: 17 09:22:17 -291.441694 6.6722 BFGS: 18 09:22:17 -293.383098 6.8806 BFGS: 19 09:22:17 -295.379180 7.0352 BFGS: 20 09:22:17 -298.019422 7.6078 BFGS: 21 09:22:17 -301.093479 8.1563 BFGS: 22 09:22:17 -304.730759 9.0721 BFGS: 23 09:22:17 -307.375745 11.1646 BFGS: 24 09:22:17 -312.010243 11.7082 BFGS: 25 09:22:18 -317.105029 12.1299 BFGS: 26 09:22:18 -322.488648 13.2414 BFGS: 27 09:22:18 -328.186275 14.4140 BFGS: 28 09:22:18 -334.164756 15.6171 BFGS: 29 09:22:18 -340.413896 16.8143 BFGS: 30 09:22:18 -346.927025 18.0135 BFGS: 31 09:22:18 -353.648046 19.1885 BFGS: 32 09:22:18 -360.523854 20.3170 BFGS: 33 09:22:18 -367.468351 21.3739 BFGS: 34 09:22:18 -374.361122 22.3335 BFGS: 35 09:22:18 -380.988678 23.1329 BFGS: 36 09:22:18 -387.116423 23.7746 BFGS: 37 09:22:18 -392.374036 24.1756 BFGS: 38 09:22:18 -398.580179 24.5674 BFGS: 39 09:22:18 -406.957938 24.8467 BFGS: 40 09:22:18 -411.738043 24.6700 BFGS: 41 09:22:18 -416.400228 24.3753 BFGS: 42 09:22:18 -419.678196 24.0913 BFGS: 43 09:22:18 -422.198959 23.8290 BFGS: 44 09:22:18 -424.347275 23.5863 BFGS: 45 09:22:18 -426.287036 23.3450 BFGS: 46 09:22:18 -428.112097 23.0865 BFGS: 47 09:22:18 -429.880650 22.8108 BFGS: 48 09:22:18 -431.632093 22.5049 BFGS: 49 09:22:18 -433.398767 22.1605 BFGS: 50 09:22:18 -435.209321 21.7603 BFGS: 51 09:22:19 -437.086450 21.3018 BFGS: 52 09:22:19 -439.052613 20.7579 BFGS: 53 09:22:19 -441.125903 20.1260 BFGS: 54 09:22:19 -443.135113 19.4243 BFGS: 55 09:22:19 -444.970769 18.7206 BFGS: 56 09:22:19 -446.665157 17.9772 BFGS: 57 09:22:19 -448.216114 17.2554 BFGS: 58 09:22:19 -449.645898 16.4988 BFGS: 59 09:22:19 -450.958639 15.7838 BFGS: 60 09:22:19 -452.168584 15.0588 BFGS: 61 09:22:19 -453.287486 14.3721 BFGS: 62 09:22:19 -454.328455 13.6864 BFGS: 63 09:22:19 -455.305677 13.0469 BFGS: 64 09:22:19 -456.230674 12.4193 BFGS: 65 09:22:19 -457.116635 11.8237 BFGS: 66 09:22:19 -457.973124 11.2333 BFGS: 67 09:22:19 -458.809220 10.6718 BFGS: 68 09:22:19 -459.632180 10.1162 BFGS: 69 09:22:19 -460.452733 9.5534 BFGS: 70 09:22:20 -461.273996 9.4853 BFGS: 71 09:22:20 -462.095472 9.5601 BFGS: 72 09:22:20 -462.917321 9.6419 BFGS: 73 09:22:20 -463.740148 9.7209 BFGS: 74 09:22:20 -464.566315 9.8000 BFGS: 75 09:22:20 -465.395868 9.8946 BFGS: 76 09:22:20 -466.228326 9.9716 BFGS: 77 09:22:20 -467.062684 10.0469 BFGS: 78 09:22:20 -467.897806 10.1135 BFGS: 79 09:22:20 -468.733928 10.1837 BFGS: 80 09:22:20 -469.569108 10.2380 BFGS: 81 09:22:20 -470.405482 10.2864 BFGS: 82 09:22:20 -471.242279 10.3312 BFGS: 83 09:22:20 -472.079798 10.3666 BFGS: 84 09:22:20 -472.917365 10.3950 BFGS: 85 09:22:20 -473.755146 10.4095 BFGS: 86 09:22:21 -474.591769 10.4161 BFGS: 87 09:22:21 -475.426787 10.4019 BFGS: 88 09:22:21 -476.256196 10.3634 BFGS: 89 09:22:21 -477.077867 10.2938 BFGS: 90 09:22:21 -477.886980 10.2097 BFGS: 91 09:22:21 -478.677760 10.0869 BFGS: 92 09:22:21 -479.444825 9.9258 BFGS: 93 09:22:21 -480.182285 9.7194 BFGS: 94 09:22:21 -480.885726 9.4759 BFGS: 95 09:22:21 -481.553226 9.1963 BFGS: 96 09:22:21 -482.181839 8.8945 BFGS: 97 09:22:21 -482.773556 8.5641 BFGS: 98 09:22:21 -483.327769 8.2252 BFGS: 99 09:22:21 -483.848947 8.3097 BFGS: 100 09:22:21 -484.336196 8.8483 BFGS: 101 09:22:21 -484.797624 9.3576 BFGS: 102 09:22:21 -485.229146 9.8769 BFGS: 103 09:22:21 -485.642674 10.3536 BFGS: 104 09:22:21 -486.029284 10.8692 BFGS: 105 09:22:21 -486.404373 11.3205 BFGS: 106 09:22:21 -486.759041 11.7707 BFGS: 107 09:22:21 -487.102459 12.2178 BFGS: 108 09:22:21 -487.432073 12.6731 BFGS: 109 09:22:21 -487.753622 13.0984 BFGS: 110 09:22:21 -488.065729 13.5255 BFGS: 111 09:22:21 -488.371990 13.9240 BFGS: 112 09:22:21 -488.672001 14.3164 BFGS: 113 09:22:21 -488.968803 14.6789 BFGS: 114 09:22:21 -489.261327 15.0379 BFGS: 115 09:22:21 -489.551635 15.3584 BFGS: 116 09:22:21 -489.841003 15.6649 BFGS: 117 09:22:22 -490.129278 15.9359 BFGS: 118 09:22:22 -490.418608 16.1903 BFGS: 119 09:22:22 -490.709227 16.3983 BFGS: 120 09:22:22 -491.001799 16.5746 BFGS: 121 09:22:22 -491.297581 16.7012 BFGS: 122 09:22:22 -491.597560 16.8030 BFGS: 123 09:22:22 -491.901938 16.8549 BFGS: 124 09:22:22 -492.214167 16.8560 BFGS: 125 09:22:22 -492.533396 16.8002 BFGS: 126 09:22:22 -492.864899 16.6787 BFGS: 127 09:22:22 -493.204932 16.4964 BFGS: 128 09:22:22 -493.562994 16.2150 BFGS: 129 09:22:22 -493.939265 15.8292 BFGS: 130 09:22:22 -494.343797 15.2903 BFGS: 131 09:22:22 -494.776682 14.5851 BFGS: 132 09:22:22 -495.210628 13.7081 BFGS: 133 09:22:22 -495.606795 12.7504 BFGS: 134 09:22:22 -495.977443 11.7072 BFGS: 135 09:22:22 -496.326383 10.6116 BFGS: 136 09:22:22 -496.654266 9.4545 BFGS: 137 09:22:22 -496.953329 8.2825 BFGS: 138 09:22:22 -497.221185 7.3421 BFGS: 139 09:22:22 -497.448916 6.6222 BFGS: 140 09:22:22 -497.643919 5.8864 BFGS: 141 09:22:22 -497.805216 5.1606 BFGS: 142 09:22:22 -497.942796 4.4450 BFGS: 143 09:22:22 -498.060230 3.7340 BFGS: 144 09:22:22 -498.164049 3.0411 BFGS: 145 09:22:22 -498.257681 2.3429 BFGS: 146 09:22:23 -498.343905 1.6613 BFGS: 147 09:22:23 -498.428188 2.0138 BFGS: 148 09:22:23 -498.524601 2.7905 BFGS: 149 09:22:23 -498.642383 3.5584 BFGS: 150 09:22:23 -498.855633 4.3211 BFGS: 151 09:22:23 -499.146120 4.2765 BFGS: 152 09:22:23 -499.423284 3.6413 BFGS: 153 09:22:23 -499.618665 2.4680 BFGS: 154 09:22:23 -499.718645 2.9876 BFGS: 155 09:22:23 -499.759163 3.0614 BFGS: 156 09:22:23 -499.853756 2.3448 BFGS: 157 09:22:23 -499.912065 2.4803 BFGS: 158 09:22:23 -499.958869 1.8861 BFGS: 159 09:22:23 -500.022577 1.6508 BFGS: 160 09:22:23 -500.065585 1.8343 BFGS: 161 09:22:23 -500.079439 1.9570 BFGS: 162 09:22:23 -500.085398 1.9727 BFGS: 163 09:22:23 -500.088112 2.0500 BFGS: 164 09:22:23 -500.091239 2.0891 BFGS: 165 09:22:23 -500.093336 2.0998 BFGS: 166 09:22:23 -500.130236 2.0745 BFGS: 167 09:22:23 -500.184106 2.0091 BFGS: 168 09:22:23 -500.283871 2.1901 BFGS: 169 09:22:23 -500.353056 1.2485 BFGS: 170 09:22:23 -500.372708 0.3494 BFGS: 171 09:22:23 -500.375476 0.3793 BFGS: 172 09:22:23 -500.375887 0.3380 BFGS: 173 09:22:23 -500.375925 0.3315 BFGS: 174 09:22:23 -500.375947 0.3237 BFGS: 175 09:22:23 -500.375958 0.3199 BFGS: 176 09:22:23 -500.375963 0.3154 BFGS: 177 09:22:23 -500.375963 0.3154 BFGS: 178 09:22:23 -500.375964 0.3158 BFGS: 179 09:22:23 -500.375967 0.3161 BFGS: 180 09:22:24 -500.375977 0.3165 BFGS: 181 09:22:24 -500.375999 0.3166 BFGS: 182 09:22:24 -500.376060 0.3151 BFGS: 183 09:22:24 -500.376213 0.3087 BFGS: 184 09:22:24 -500.376584 0.2889 BFGS: 185 09:22:24 -500.377383 0.2387 BFGS: 186 09:22:24 -500.378788 0.1764 BFGS: 187 09:22:24 -500.380162 0.1120 BFGS: 188 09:22:24 -500.380694 0.0489 BFGS: 189 09:22:24 -500.380820 0.0044 BFGS: 190 09:22:24 -500.380821 0.0005 BFGS: 191 09:22:24 -500.380821 0.0001 BFGS: 192 09:22:24 -500.380821 0.0000 BFGS: 193 09:22:24 -500.380821 0.0000 BFGS: 194 09:22:24 -500.380821 0.0000 BFGS: 195 09:22:24 -500.380821 0.0000 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.