element(s): ['N', 'O'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9523', '0.11611395'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.11611395 0.11611395 0.11611395] [0. 0. 0. ]] spacegroup = 205 cell = [[5.9523, 0, 0], [0, 5.9523, 0], [0, 0, 5.9523]] ========================================= Step Time Energy fmax BFGS: 0 17:24:04 22.389149 197.093239 BFGS: 1 17:24:04 -33.494786 87.722071 BFGS: 2 17:24:04 -53.908000 40.686216 BFGS: 3 17:24:05 -61.788825 16.763203 BFGS: 4 17:24:05 -64.040362 5.960536 BFGS: 5 17:24:05 -64.573613 1.320773 BFGS: 6 17:24:05 -64.768093 1.751621 BFGS: 7 17:24:05 -64.950224 2.178625 BFGS: 8 17:24:05 -65.132818 2.622671 BFGS: 9 17:24:05 -65.322735 3.160981 BFGS: 10 17:24:05 -65.517048 3.624119 BFGS: 11 17:24:05 -65.720554 4.010613 BFGS: 12 17:24:05 -65.936956 4.325208 BFGS: 13 17:24:05 -66.168969 4.574593 BFGS: 14 17:24:05 -66.418443 4.765949 BFGS: 15 17:24:05 -66.686524 4.906248 BFGS: 16 17:24:05 -66.973838 5.001876 BFGS: 17 17:24:05 -67.280653 5.058468 BFGS: 18 17:24:05 -67.609530 5.042166 BFGS: 19 17:24:05 -67.965322 5.026889 BFGS: 20 17:24:05 -68.340486 4.985987 BFGS: 21 17:24:05 -68.734873 4.922267 BFGS: 22 17:24:05 -69.153043 4.829081 BFGS: 23 17:24:05 -69.591497 4.722847 BFGS: 24 17:24:05 -70.048936 4.679893 BFGS: 25 17:24:05 -70.525368 4.753151 BFGS: 26 17:24:05 -71.020858 4.824912 BFGS: 27 17:24:05 -71.535536 4.895679 BFGS: 28 17:24:05 -72.069592 4.965928 BFGS: 29 17:24:05 -72.625392 5.078833 BFGS: 30 17:24:05 -73.204812 5.148757 BFGS: 31 17:24:05 -73.804587 5.219602 BFGS: 32 17:24:05 -74.425189 5.291807 BFGS: 33 17:24:05 -75.067164 5.365815 BFGS: 34 17:24:05 -75.731134 5.442079 BFGS: 35 17:24:05 -76.418282 5.552711 BFGS: 36 17:24:05 -77.132471 5.634636 BFGS: 37 17:24:06 -77.871013 5.720275 BFGS: 38 17:24:06 -78.634853 5.810130 BFGS: 39 17:24:06 -79.425023 5.904718 BFGS: 40 17:24:06 -80.242639 6.004574 BFGS: 41 17:24:06 -81.089457 6.155172 BFGS: 42 17:24:06 -81.972580 6.268189 BFGS: 43 17:24:06 -82.893239 6.467510 BFGS: 44 17:24:06 -83.852700 6.619283 BFGS: 45 17:24:06 -84.850978 6.757895 BFGS: 46 17:24:07 -85.886119 6.905618 BFGS: 47 17:24:07 -86.959944 7.063120 BFGS: 48 17:24:07 -88.074375 7.231085 BFGS: 49 17:24:07 -89.231442 7.410215 BFGS: 50 17:24:07 -90.433279 7.601225 BFGS: 51 17:24:07 -91.682131 7.804850 BFGS: 52 17:24:07 -92.980353 8.021838 BFGS: 53 17:24:08 -94.330418 8.252958 BFGS: 54 17:24:08 -95.734915 8.498992 BFGS: 55 17:24:08 -97.196556 8.760744 BFGS: 56 17:24:08 -98.719553 9.052036 BFGS: 57 17:24:08 -100.306110 9.348181 BFGS: 58 17:24:08 -101.958795 9.662585 BFGS: 59 17:24:08 -103.680857 9.996136 BFGS: 60 17:24:08 -105.475690 10.349747 BFGS: 61 17:24:08 -107.346845 10.724356 BFGS: 62 17:24:08 -109.298028 11.120932 BFGS: 63 17:24:09 -111.333115 11.540471 BFGS: 64 17:24:09 -113.456628 11.992524 BFGS: 65 17:24:09 -115.688920 12.566906 BFGS: 66 17:24:09 -118.019850 13.067237 BFGS: 67 17:24:10 -120.452798 13.595006 BFGS: 68 17:24:10 -122.992620 14.151394 BFGS: 69 17:24:10 -125.655970 14.815570 BFGS: 70 17:24:10 -128.437870 15.436635 BFGS: 71 17:24:10 -131.343064 16.090197 BFGS: 72 17:24:11 -134.377340 16.777600 BFGS: 73 17:24:11 -137.549371 17.553991 BFGS: 74 17:24:11 -140.867677 18.314968 BFGS: 75 17:24:11 -144.334191 19.114079 BFGS: 76 17:24:11 -147.955733 19.952800 BFGS: 77 17:24:11 -151.746520 20.873777 BFGS: 78 17:24:11 -155.707530 21.798844 BFGS: 79 17:24:11 -159.849193 22.823973 BFGS: 80 17:24:11 -164.184733 23.843121 BFGS: 81 17:24:11 -168.714470 24.909667 BFGS: 82 17:24:12 -173.446886 26.025101 BFGS: 83 17:24:12 -178.390721 27.190868 BFGS: 84 17:24:12 -183.554955 28.408341 BFGS: 85 17:24:12 -188.950602 29.720684 BFGS: 86 17:24:12 -194.596916 31.105647 BFGS: 87 17:24:12 -200.493903 32.489567 BFGS: 88 17:24:12 -206.649885 33.929665 BFGS: 89 17:24:12 -213.074718 35.426529 BFGS: 90 17:24:12 -219.778301 36.980458 BFGS: 91 17:24:12 -226.785682 38.743818 BFGS: 92 17:24:12 -234.097090 40.416210 BFGS: 93 17:24:13 -241.726615 42.207006 BFGS: 94 17:24:13 -249.679646 43.994730 BFGS: 95 17:24:13 -257.960935 45.834697 BFGS: 96 17:24:13 -266.579048 47.723815 BFGS: 97 17:24:13 -275.541876 49.658011 BFGS: 98 17:24:13 -284.860871 51.723448 BFGS: 99 17:24:14 -294.549268 53.735894 BFGS: 100 17:24:14 -304.600847 55.773778 BFGS: 101 17:24:14 -315.027165 57.971852 BFGS: 102 17:24:14 -325.833616 60.034550 BFGS: 103 17:24:14 -337.007441 62.086632 BFGS: 104 17:24:15 -348.544797 64.110765 BFGS: 105 17:24:15 -360.438584 66.086309 BFGS: 106 17:24:15 -372.686992 68.122973 BFGS: 107 17:24:15 -385.269196 69.925517 BFGS: 108 17:24:15 -398.161527 71.592498 BFGS: 109 17:24:16 -411.337063 73.151135 BFGS: 110 17:24:16 -424.779452 74.523389 BFGS: 111 17:24:16 -438.432248 75.654993 BFGS: 112 17:24:16 -452.268493 76.456176 BFGS: 113 17:24:17 -466.221255 76.882552 BFGS: 114 17:24:17 -480.197508 76.638048 BFGS: 115 17:24:17 -494.114006 75.897271 BFGS: 116 17:24:17 -507.860647 74.410798 BFGS: 117 17:24:17 -521.299464 72.070598 BFGS: 118 17:24:17 -534.282343 68.720238 BFGS: 119 17:24:18 -546.628039 64.102306 BFGS: 120 17:24:18 -558.108263 58.103527 BFGS: 121 17:24:18 -568.462365 50.467080 BFGS: 122 17:24:18 -577.381758 40.817097 BFGS: 123 17:24:18 -584.495710 28.907288 BFGS: 124 17:24:19 -589.352412 14.156489 BFGS: 125 17:24:19 -591.362216 5.348230 BFGS: 126 17:24:19 -591.482971 4.505849 BFGS: 127 17:24:19 -591.757920 3.187571 BFGS: 128 17:24:20 -591.802878 0.871142 BFGS: 129 17:24:20 -591.806936 0.291989 BFGS: 130 17:24:20 -591.807232 0.107648 BFGS: 131 17:24:20 -591.807276 0.002114 BFGS: 132 17:24:20 -591.807276 0.000263 BFGS: 133 17:24:21 -591.807276 0.000002 BFGS: 134 17:24:21 -591.807276 0.000000 BFGS: 135 17:24:21 -591.807276 0.000000 Minimization converged after 135 steps. Maximum force component: 1.7451269794839755e-11 eV/Angstrom Maximum stress component: 6.560955000422659e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.79417171e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[2.9793856283966464, 8.518896902567929e-36, 0.0], [2.4928502570728235e-35, 2.9793856283966464, 0.0], [0.0, 0.0, 2.9793856283966464]]) forces = [[ 1.74512698e-11 1.74512698e-11 1.74512698e-11] [-1.74512698e-11 -1.74512698e-11 1.74512698e-11] [-1.74512698e-11 1.74512698e-11 -1.74512698e-11] [ 1.74512698e-11 -1.74512698e-11 -1.74512698e-11] [-1.74512698e-11 -1.74512698e-11 -1.74512698e-11] [ 1.74512698e-11 1.74512698e-11 -1.74512698e-11] [ 1.74512698e-11 -1.74512698e-11 1.74512698e-11] [-1.74512698e-11 1.74512698e-11 1.74512698e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-6.56095500e-11 -6.56095500e-11 -6.56095500e-11 0.00000000e+00 0.00000000e+00 4.64544638e-63] energy per atom = -49.31727301630942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_cP12_205_c_a, while relaxed is A2B_cF12_225_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.