element(s): ['N'] AFLOW prototype label: A_cP8_198_2a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9467', '0.062777283', '0.95474'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.06277728 0.06277728 0.06277728] [0.95474 0.95474 0.95474 ]] spacegroup = 198 cell = [[5.9467, 0, 0], [0, 5.9467, 0], [0, 0, 5.9467]] ========================================= Step Time Energy fmax BFGS: 0 14:23:45 388.195067 1507.1402 BFGS: 1 14:23:45 53.430474 385.1818 BFGS: 2 14:23:45 30.754455 307.2100 BFGS: 3 14:23:45 12.347839 241.9132 BFGS: 4 14:23:45 -2.400209 187.5165 BFGS: 5 14:23:45 -14.040894 142.4000 BFGS: 6 14:23:45 -23.052724 105.1815 BFGS: 7 14:23:45 -29.794855 74.8029 BFGS: 8 14:23:45 -34.675974 49.9486 BFGS: 9 14:23:45 -37.972963 29.7327 BFGS: 10 14:23:45 -39.873223 13.3973 BFGS: 11 14:23:45 -40.434238 4.0653 BFGS: 12 14:23:45 -40.495618 1.3065 BFGS: 13 14:23:45 -40.515660 0.5020 BFGS: 14 14:23:45 -40.568213 1.3078 BFGS: 15 14:23:45 -40.638008 2.3964 BFGS: 16 14:23:45 -40.711088 3.1067 BFGS: 17 14:23:45 -40.786141 3.7087 BFGS: 18 14:23:45 -40.865544 4.2076 BFGS: 19 14:23:45 -40.954099 4.6131 BFGS: 20 14:23:45 -41.051384 4.9189 BFGS: 21 14:23:45 -41.157862 5.1469 BFGS: 22 14:23:45 -41.274354 5.3049 BFGS: 23 14:23:45 -41.401430 5.3999 BFGS: 24 14:23:45 -41.539463 5.4381 BFGS: 25 14:23:46 -41.691566 5.4250 BFGS: 26 14:23:46 -41.855517 5.3584 BFGS: 27 14:23:46 -42.030917 5.2499 BFGS: 28 14:23:46 -42.217812 5.1029 BFGS: 29 14:23:46 -42.419737 4.9076 BFGS: 30 14:23:46 -42.635201 4.6863 BFGS: 31 14:23:46 -42.862468 4.4343 BFGS: 32 14:23:46 -43.101629 4.1533 BFGS: 33 14:23:46 -43.352808 3.8449 BFGS: 34 14:23:46 -43.616173 3.5106 BFGS: 35 14:23:46 -43.891940 3.1517 BFGS: 36 14:23:46 -44.180381 2.7693 BFGS: 37 14:23:46 -44.481832 2.5682 BFGS: 38 14:23:46 -44.796703 2.5530 BFGS: 39 14:23:46 -45.125482 2.5349 BFGS: 40 14:23:46 -45.468746 2.5143 BFGS: 41 14:23:46 -45.827173 2.4916 BFGS: 42 14:23:46 -46.201547 2.4675 BFGS: 43 14:23:46 -46.592775 2.4425 BFGS: 44 14:23:46 -47.001894 2.4173 BFGS: 45 14:23:46 -47.434957 2.4272 BFGS: 46 14:23:46 -47.891070 2.6275 BFGS: 47 14:23:46 -48.370583 3.2226 BFGS: 48 14:23:46 -48.883704 3.8266 BFGS: 49 14:23:46 -49.423532 4.4402 BFGS: 50 14:23:46 -49.992223 5.0620 BFGS: 51 14:23:46 -50.592154 5.6905 BFGS: 52 14:23:46 -51.225936 6.3245 BFGS: 53 14:23:46 -51.896422 6.9626 BFGS: 54 14:23:46 -52.606722 7.6036 BFGS: 55 14:23:46 -53.360213 8.2464 BFGS: 56 14:23:46 -54.160545 8.8900 BFGS: 57 14:23:46 -55.011662 9.5337 BFGS: 58 14:23:46 -55.922421 10.2021 BFGS: 59 14:23:46 -56.898764 10.8399 BFGS: 60 14:23:46 -57.942784 11.4763 BFGS: 61 14:23:46 -59.057402 12.1124 BFGS: 62 14:23:46 -60.248280 12.7487 BFGS: 63 14:23:46 -61.521486 13.3857 BFGS: 64 14:23:46 -62.888584 14.0336 BFGS: 65 14:23:46 -64.353563 14.6724 BFGS: 66 14:23:46 -65.922228 15.3156 BFGS: 67 14:23:46 -67.606277 15.9824 BFGS: 68 14:23:46 -69.419764 16.6354 BFGS: 69 14:23:46 -71.365952 17.2980 BFGS: 70 14:23:46 -73.457451 17.9670 BFGS: 71 14:23:46 -75.703320 18.6533 BFGS: 72 14:23:46 -78.118562 19.3447 BFGS: 73 14:23:46 -80.718301 20.0618 BFGS: 74 14:23:46 -83.508283 20.8002 BFGS: 75 14:23:46 -86.502898 21.5623 BFGS: 76 14:23:46 -89.717565 22.3504 BFGS: 77 14:23:46 -93.174536 23.1525 BFGS: 78 14:23:46 -96.891061 23.9950 BFGS: 79 14:23:46 -100.885919 24.8720 BFGS: 80 14:23:46 -105.174923 25.7826 BFGS: 81 14:23:46 -109.780713 26.7453 BFGS: 82 14:23:46 -114.728908 27.7259 BFGS: 83 14:23:46 -120.039307 28.7575 BFGS: 84 14:23:47 -125.743807 29.8029 BFGS: 85 14:23:47 -131.859392 30.8844 BFGS: 86 14:23:47 -138.401599 31.9933 BFGS: 87 14:23:47 -145.397337 33.1223 BFGS: 88 14:23:47 -152.894006 34.2586 BFGS: 89 14:23:47 -160.893929 35.5835 BFGS: 90 14:23:47 -169.396505 38.1585 BFGS: 91 14:23:47 -178.413897 40.8633 BFGS: 92 14:23:47 -187.941961 43.4013 BFGS: 93 14:23:47 -197.946894 45.8457 BFGS: 94 14:23:47 -208.396298 48.1108 BFGS: 95 14:23:47 -219.235030 50.0886 BFGS: 96 14:23:47 -230.397596 51.7627 BFGS: 97 14:23:47 -241.798803 52.8309 BFGS: 98 14:23:47 -253.382588 53.1274 BFGS: 99 14:23:47 -265.110201 51.3713 BFGS: 100 14:23:47 -276.227457 48.3745 BFGS: 101 14:23:47 -286.603894 43.2369 BFGS: 102 14:23:47 -296.208052 44.8544 BFGS: 103 14:23:47 -304.748257 47.7363 BFGS: 104 14:23:47 -313.143115 51.4309 BFGS: 105 14:23:47 -319.616195 54.6180 BFGS: 106 14:23:47 -330.203936 60.4332 BFGS: 107 14:23:47 -337.703200 66.8140 BFGS: 108 14:23:48 -353.307815 70.6533 BFGS: 109 14:23:48 -368.366111 71.0630 BFGS: 110 14:23:48 -385.130824 76.2976 BFGS: 111 14:23:48 -402.791664 80.2209 BFGS: 112 14:23:48 -421.792307 84.4508 BFGS: 113 14:23:48 -441.821281 88.1596 BFGS: 114 14:23:48 -462.762739 91.4277 BFGS: 115 14:23:48 -484.238329 93.6964 BFGS: 116 14:23:48 -505.698377 94.4704 BFGS: 117 14:23:48 -526.366797 92.9576 BFGS: 118 14:23:48 -545.143850 87.7426 BFGS: 119 14:23:48 -560.715011 77.6230 BFGS: 120 14:23:48 -571.602276 60.5557 BFGS: 121 14:23:48 -576.854458 36.0622 BFGS: 122 14:23:49 -578.365654 36.9512 BFGS: 123 14:23:49 -581.389310 26.8833 BFGS: 124 14:23:49 -583.869782 11.7413 BFGS: 125 14:23:49 -584.402270 3.4347 BFGS: 126 14:23:49 -584.423623 0.3058 BFGS: 127 14:23:49 -584.423969 0.0724 BFGS: 128 14:23:49 -584.423995 0.0052 BFGS: 129 14:23:49 -584.423995 0.0003 BFGS: 130 14:23:49 -584.423995 0.0000 BFGS: 131 14:23:49 -584.423995 0.0000 BFGS: 132 14:23:49 -584.423995 0.0000 Minimization converged after 132 steps. Maximum force component: 2.330613075124707e-10 eV/Angstrom Maximum stress component: 3.104170672957691e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.15290858 0.15290858 0.15290858] [0.34709142 0.84709142 0.65290858] [0.84709142 0.65290858 0.34709142] [0.65290858 0.34709142 0.84709142] [0.84709142 0.84709142 0.84709142] [0.65290858 0.15290858 0.34709142] [0.15290858 0.34709142 0.65290858] [0.34709142 0.65290858 0.15290858]] cellpar = Cell([2.5169929043345456, 2.5169929043345456, 2.5169929043345456]) forces = [[ 2.92120958e-11 2.92120958e-11 2.92120958e-11] [-2.92120958e-11 -2.92120958e-11 2.92120958e-11] [-2.92120958e-11 2.92120958e-11 -2.92120958e-11] [ 2.92120958e-11 -2.92120958e-11 -2.92120958e-11] [-2.33061308e-10 -2.33061308e-10 -2.33061308e-10] [ 2.33061308e-10 2.33061308e-10 -2.33061308e-10] [ 2.33061308e-10 -2.33061308e-10 2.33061308e-10] [-2.33061308e-10 2.33061308e-10 2.33061308e-10]] stress = [-3.10417067e-11 -3.10417067e-11 -3.10417067e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -73.05299943110346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cP8_198_2a, while relaxed is A_cP8_205_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.