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 18:28:33 22.389149 197.0932 BFGS: 1 18:28:33 -33.494786 87.7221 BFGS: 2 18:28:33 -53.908000 40.6862 BFGS: 3 18:28:33 -61.788825 16.7632 BFGS: 4 18:28:33 -64.040362 5.9605 BFGS: 5 18:28:33 -64.573613 1.3208 BFGS: 6 18:28:34 -64.768093 1.7516 BFGS: 7 18:28:34 -64.950224 2.1786 BFGS: 8 18:28:34 -65.132818 2.6227 BFGS: 9 18:28:34 -65.322735 3.1610 BFGS: 10 18:28:34 -65.517048 3.6241 BFGS: 11 18:28:34 -65.720554 4.0106 BFGS: 12 18:28:34 -65.936956 4.3252 BFGS: 13 18:28:34 -66.168969 4.5746 BFGS: 14 18:28:34 -66.418443 4.7659 BFGS: 15 18:28:34 -66.686524 4.9062 BFGS: 16 18:28:34 -66.973838 5.0019 BFGS: 17 18:28:34 -67.280653 5.0585 BFGS: 18 18:28:34 -67.609530 5.0422 BFGS: 19 18:28:34 -67.965322 5.0269 BFGS: 20 18:28:34 -68.340486 4.9860 BFGS: 21 18:28:34 -68.734873 4.9223 BFGS: 22 18:28:34 -69.153043 4.8291 BFGS: 23 18:28:34 -69.591497 4.7228 BFGS: 24 18:28:34 -70.048936 4.6799 BFGS: 25 18:28:34 -70.525368 4.7532 BFGS: 26 18:28:34 -71.020858 4.8249 BFGS: 27 18:28:34 -71.535536 4.8957 BFGS: 28 18:28:34 -72.069592 4.9659 BFGS: 29 18:28:34 -72.625392 5.0788 BFGS: 30 18:28:34 -73.204812 5.1488 BFGS: 31 18:28:34 -73.804587 5.2196 BFGS: 32 18:28:34 -74.425189 5.2918 BFGS: 33 18:28:34 -75.067164 5.3658 BFGS: 34 18:28:34 -75.731134 5.4421 BFGS: 35 18:28:34 -76.418282 5.5527 BFGS: 36 18:28:34 -77.132471 5.6346 BFGS: 37 18:28:34 -77.871013 5.7203 BFGS: 38 18:28:34 -78.634853 5.8101 BFGS: 39 18:28:34 -79.425023 5.9047 BFGS: 40 18:28:34 -80.242639 6.0046 BFGS: 41 18:28:34 -81.089457 6.1552 BFGS: 42 18:28:34 -81.972580 6.2682 BFGS: 43 18:28:34 -82.893239 6.4675 BFGS: 44 18:28:34 -83.852700 6.6193 BFGS: 45 18:28:34 -84.850978 6.7579 BFGS: 46 18:28:34 -85.886119 6.9056 BFGS: 47 18:28:34 -86.959944 7.0631 BFGS: 48 18:28:34 -88.074375 7.2311 BFGS: 49 18:28:34 -89.231442 7.4102 BFGS: 50 18:28:34 -90.433279 7.6012 BFGS: 51 18:28:34 -91.682131 7.8048 BFGS: 52 18:28:34 -92.980353 8.0218 BFGS: 53 18:28:34 -94.330418 8.2530 BFGS: 54 18:28:34 -95.734915 8.4990 BFGS: 55 18:28:34 -97.196556 8.7607 BFGS: 56 18:28:34 -98.719553 9.0520 BFGS: 57 18:28:34 -100.306110 9.3482 BFGS: 58 18:28:35 -101.958795 9.6626 BFGS: 59 18:28:35 -103.680857 9.9961 BFGS: 60 18:28:35 -105.475690 10.3497 BFGS: 61 18:28:35 -107.346845 10.7244 BFGS: 62 18:28:35 -109.298028 11.1209 BFGS: 63 18:28:35 -111.333115 11.5405 BFGS: 64 18:28:35 -113.456628 11.9925 BFGS: 65 18:28:35 -115.688920 12.5669 BFGS: 66 18:28:35 -118.019850 13.0672 BFGS: 67 18:28:35 -120.452798 13.5950 BFGS: 68 18:28:35 -122.992620 14.1514 BFGS: 69 18:28:35 -125.655970 14.8156 BFGS: 70 18:28:35 -128.437870 15.4366 BFGS: 71 18:28:35 -131.343064 16.0902 BFGS: 72 18:28:35 -134.377340 16.7776 BFGS: 73 18:28:35 -137.549371 17.5540 BFGS: 74 18:28:35 -140.867677 18.3150 BFGS: 75 18:28:35 -144.334191 19.1141 BFGS: 76 18:28:35 -147.955733 19.9528 BFGS: 77 18:28:35 -151.746520 20.8738 BFGS: 78 18:28:35 -155.707530 21.7988 BFGS: 79 18:28:35 -159.849193 22.8240 BFGS: 80 18:28:35 -164.184733 23.8431 BFGS: 81 18:28:35 -168.714470 24.9097 BFGS: 82 18:28:35 -173.446886 26.0251 BFGS: 83 18:28:35 -178.390721 27.1909 BFGS: 84 18:28:35 -183.554955 28.4083 BFGS: 85 18:28:35 -188.950602 29.7207 BFGS: 86 18:28:35 -194.596916 31.1056 BFGS: 87 18:28:35 -200.493903 32.4896 BFGS: 88 18:28:35 -206.649885 33.9297 BFGS: 89 18:28:35 -213.074718 35.4265 BFGS: 90 18:28:36 -219.778301 36.9805 BFGS: 91 18:28:36 -226.785682 38.7438 BFGS: 92 18:28:36 -234.097090 40.4162 BFGS: 93 18:28:36 -241.726615 42.2070 BFGS: 94 18:28:36 -249.679646 43.9947 BFGS: 95 18:28:36 -257.960935 45.8347 BFGS: 96 18:28:36 -266.579048 47.7238 BFGS: 97 18:28:36 -275.541876 49.6580 BFGS: 98 18:28:36 -284.860871 51.7234 BFGS: 99 18:28:36 -294.549268 53.7359 BFGS: 100 18:28:36 -304.600847 55.7738 BFGS: 101 18:28:36 -315.027165 57.9719 BFGS: 102 18:28:36 -325.833616 60.0346 BFGS: 103 18:28:36 -337.007441 62.0866 BFGS: 104 18:28:36 -348.544797 64.1108 BFGS: 105 18:28:36 -360.438584 66.0863 BFGS: 106 18:28:36 -372.686992 68.1230 BFGS: 107 18:28:36 -385.269196 69.9255 BFGS: 108 18:28:36 -398.161527 71.5925 BFGS: 109 18:28:36 -411.337063 73.1511 BFGS: 110 18:28:36 -424.779452 74.5234 BFGS: 111 18:28:37 -438.432248 75.6550 BFGS: 112 18:28:37 -452.268493 76.4562 BFGS: 113 18:28:37 -466.221255 76.8826 BFGS: 114 18:28:37 -480.197508 76.6380 BFGS: 115 18:28:37 -494.114006 75.8973 BFGS: 116 18:28:37 -507.860647 74.4108 BFGS: 117 18:28:37 -521.299464 72.0706 BFGS: 118 18:28:37 -534.282343 68.7202 BFGS: 119 18:28:37 -546.628039 64.1023 BFGS: 120 18:28:37 -558.108263 58.1035 BFGS: 121 18:28:37 -568.462365 50.4671 BFGS: 122 18:28:37 -577.381758 40.8171 BFGS: 123 18:28:37 -584.495710 28.9073 BFGS: 124 18:28:37 -589.352412 14.1565 BFGS: 125 18:28:37 -591.362216 5.3482 BFGS: 126 18:28:38 -591.482971 4.5058 BFGS: 127 18:28:38 -591.757920 3.1876 BFGS: 128 18:28:38 -591.802878 0.8711 BFGS: 129 18:28:38 -591.806936 0.2920 BFGS: 130 18:28:38 -591.807232 0.1076 BFGS: 131 18:28:38 -591.807276 0.0021 BFGS: 132 18:28:38 -591.807276 0.0003 BFGS: 133 18:28:38 -591.807276 0.0000 BFGS: 134 18:28:38 -591.807276 0.0000 BFGS: 135 18:28:38 -591.807276 0.0000 Minimization converged after 135 steps. Maximum force component: 1.7403501617983593e-11 eV/Angstrom Maximum stress component: 6.560974765443473e-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 1.12135732e-52 5.00000000e-01] [8.97085857e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[2.9793856283966464, 2.403033822044184e-36, 0.0], [-1.484198869671145e-35, 2.9793856283966464, 0.0], [0.0, 0.0, 2.9793856283966464]]) forces = [[ 1.74035016e-11 1.74035016e-11 1.74035016e-11] [-1.74035016e-11 -1.74035016e-11 1.74035016e-11] [-1.74035016e-11 1.74035016e-11 -1.74035016e-11] [ 1.74035016e-11 -1.74035016e-11 -1.74035016e-11] [-1.74035016e-11 -1.74035016e-11 -1.74035016e-11] [ 1.74035016e-11 1.74035016e-11 -1.74035016e-11] [ 1.74035016e-11 -1.74035016e-11 1.74035016e-11] [-1.74035016e-11 1.74035016e-11 1.74035016e-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 = [-6.56097477e-11 -6.56097477e-11 -6.56097477e-11 0.00000000e+00 0.00000000e+00 -5.92455503e-32] energy per atom = -49.317273016309436 =============================================== 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.