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 16:43:12 388.195067 1507.140195 BFGS: 1 16:43:12 53.430474 385.181817 BFGS: 2 16:43:12 30.754455 307.210035 BFGS: 3 16:43:12 12.347839 241.913226 BFGS: 4 16:43:12 -2.400209 187.516472 BFGS: 5 16:43:12 -14.040894 142.399984 BFGS: 6 16:43:12 -23.052724 105.181452 BFGS: 7 16:43:12 -29.794855 74.802900 BFGS: 8 16:43:12 -34.675974 49.948640 BFGS: 9 16:43:12 -37.972963 29.732683 BFGS: 10 16:43:12 -39.873223 13.397279 BFGS: 11 16:43:12 -40.434238 4.065324 BFGS: 12 16:43:12 -40.495618 1.306541 BFGS: 13 16:43:12 -40.515660 0.501984 BFGS: 14 16:43:12 -40.568213 1.307849 BFGS: 15 16:43:12 -40.638008 2.396361 BFGS: 16 16:43:12 -40.711088 3.106721 BFGS: 17 16:43:12 -40.786141 3.708686 BFGS: 18 16:43:12 -40.865544 4.207646 BFGS: 19 16:43:12 -40.954099 4.613136 BFGS: 20 16:43:12 -41.051384 4.918865 BFGS: 21 16:43:12 -41.157862 5.146900 BFGS: 22 16:43:12 -41.274354 5.304890 BFGS: 23 16:43:12 -41.401430 5.399859 BFGS: 24 16:43:12 -41.539463 5.438080 BFGS: 25 16:43:12 -41.691566 5.425037 BFGS: 26 16:43:12 -41.855517 5.358443 BFGS: 27 16:43:12 -42.030917 5.249928 BFGS: 28 16:43:12 -42.217812 5.102862 BFGS: 29 16:43:12 -42.419737 4.907586 BFGS: 30 16:43:12 -42.635201 4.686296 BFGS: 31 16:43:12 -42.862468 4.434258 BFGS: 32 16:43:12 -43.101629 4.153273 BFGS: 33 16:43:12 -43.352808 3.844927 BFGS: 34 16:43:12 -43.616173 3.510642 BFGS: 35 16:43:12 -43.891940 3.151713 BFGS: 36 16:43:12 -44.180381 2.769346 BFGS: 37 16:43:12 -44.481832 2.568209 BFGS: 38 16:43:12 -44.796703 2.553025 BFGS: 39 16:43:12 -45.125482 2.534898 BFGS: 40 16:43:12 -45.468746 2.514269 BFGS: 41 16:43:12 -45.827173 2.491622 BFGS: 42 16:43:12 -46.201547 2.467498 BFGS: 43 16:43:12 -46.592775 2.442500 BFGS: 44 16:43:12 -47.001894 2.417300 BFGS: 45 16:43:12 -47.434957 2.427162 BFGS: 46 16:43:12 -47.891070 2.627509 BFGS: 47 16:43:12 -48.370583 3.222632 BFGS: 48 16:43:12 -48.883704 3.826607 BFGS: 49 16:43:12 -49.423532 4.440185 BFGS: 50 16:43:12 -49.992223 5.061954 BFGS: 51 16:43:12 -50.592154 5.690512 BFGS: 52 16:43:12 -51.225936 6.324489 BFGS: 53 16:43:12 -51.896422 6.962579 BFGS: 54 16:43:12 -52.606722 7.603564 BFGS: 55 16:43:12 -53.360213 8.246351 BFGS: 56 16:43:12 -54.160545 8.889994 BFGS: 57 16:43:12 -55.011662 9.533729 BFGS: 58 16:43:12 -55.922421 10.202094 BFGS: 59 16:43:12 -56.898764 10.839914 BFGS: 60 16:43:12 -57.942784 11.476285 BFGS: 61 16:43:12 -59.057402 12.112391 BFGS: 62 16:43:12 -60.248280 12.748656 BFGS: 63 16:43:12 -61.521486 13.385743 BFGS: 64 16:43:12 -62.888584 14.033596 BFGS: 65 16:43:12 -64.353563 14.672387 BFGS: 66 16:43:12 -65.922228 15.315642 BFGS: 67 16:43:12 -67.606277 15.982400 BFGS: 68 16:43:13 -69.419764 16.635369 BFGS: 69 16:43:13 -71.365952 17.297961 BFGS: 70 16:43:13 -73.457451 17.966980 BFGS: 71 16:43:13 -75.703320 18.653277 BFGS: 72 16:43:13 -78.118562 19.344691 BFGS: 73 16:43:13 -80.718301 20.061774 BFGS: 74 16:43:13 -83.508283 20.800180 BFGS: 75 16:43:13 -86.502898 21.562292 BFGS: 76 16:43:13 -89.717565 22.350448 BFGS: 77 16:43:13 -93.174536 23.152547 BFGS: 78 16:43:13 -96.891061 23.994983 BFGS: 79 16:43:13 -100.885919 24.871978 BFGS: 80 16:43:13 -105.174923 25.782567 BFGS: 81 16:43:13 -109.780713 26.745333 BFGS: 82 16:43:13 -114.728908 27.725928 BFGS: 83 16:43:13 -120.039307 28.757534 BFGS: 84 16:43:13 -125.743807 29.802934 BFGS: 85 16:43:13 -131.859392 30.884400 BFGS: 86 16:43:13 -138.401599 31.993283 BFGS: 87 16:43:13 -145.397337 33.122333 BFGS: 88 16:43:13 -152.894006 34.258605 BFGS: 89 16:43:13 -160.893929 35.583514 BFGS: 90 16:43:13 -169.396505 38.158481 BFGS: 91 16:43:13 -178.413897 40.863321 BFGS: 92 16:43:13 -187.941961 43.401296 BFGS: 93 16:43:13 -197.946894 45.845683 BFGS: 94 16:43:13 -208.396298 48.110761 BFGS: 95 16:43:13 -219.235030 50.088553 BFGS: 96 16:43:13 -230.397596 51.762748 BFGS: 97 16:43:13 -241.798803 52.830935 BFGS: 98 16:43:14 -253.382588 53.127423 BFGS: 99 16:43:14 -265.110201 51.371318 BFGS: 100 16:43:14 -276.227457 48.374482 BFGS: 101 16:43:14 -286.603894 43.236902 BFGS: 102 16:43:14 -296.208052 44.854405 BFGS: 103 16:43:14 -304.748257 47.736332 BFGS: 104 16:43:14 -313.143115 51.430898 BFGS: 105 16:43:14 -319.616195 54.617976 BFGS: 106 16:43:14 -330.203936 60.433203 BFGS: 107 16:43:14 -337.703200 66.814048 BFGS: 108 16:43:14 -353.307815 70.653291 BFGS: 109 16:43:14 -368.366111 71.063049 BFGS: 110 16:43:14 -385.130824 76.297610 BFGS: 111 16:43:14 -402.791664 80.220946 BFGS: 112 16:43:14 -421.792307 84.450792 BFGS: 113 16:43:14 -441.821281 88.159578 BFGS: 114 16:43:14 -462.762739 91.427712 BFGS: 115 16:43:15 -484.238329 93.696366 BFGS: 116 16:43:15 -505.698377 94.470350 BFGS: 117 16:43:15 -526.366797 92.957641 BFGS: 118 16:43:15 -545.143850 87.742555 BFGS: 119 16:43:15 -560.715011 77.622956 BFGS: 120 16:43:15 -571.602276 60.555749 BFGS: 121 16:43:15 -576.854458 36.062231 BFGS: 122 16:43:15 -578.365654 36.951225 BFGS: 123 16:43:15 -581.389310 26.883329 BFGS: 124 16:43:15 -583.869782 11.741266 BFGS: 125 16:43:15 -584.402270 3.434660 BFGS: 126 16:43:15 -584.423623 0.305826 BFGS: 127 16:43:15 -584.423969 0.072428 BFGS: 128 16:43:16 -584.423995 0.005186 BFGS: 129 16:43:16 -584.423995 0.000255 BFGS: 130 16:43:16 -584.423995 0.000002 BFGS: 131 16:43:16 -584.423995 0.000000 BFGS: 132 16:43:16 -584.423995 0.000000 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.