element(s): ['N'] AFLOW prototype label: A_tP4_136_f Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2482', '1.3389436', '0.092623864'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.09262386 0.09262386 0. ]] spacegroup = 136 cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]] ========================================= Step Time Energy fmax BFGS: 0 17:45:52 193.528918 1503.9499 BFGS: 1 17:45:52 24.393513 370.4872 BFGS: 2 17:45:52 15.919518 314.1766 BFGS: 3 17:45:52 4.616853 234.1804 BFGS: 4 17:45:52 -5.620853 156.6765 BFGS: 5 17:45:52 -13.076101 94.3376 BFGS: 6 17:45:52 -17.755954 48.0188 BFGS: 7 17:45:52 -19.952217 17.8885 BFGS: 8 17:45:52 -20.435899 5.9957 BFGS: 9 17:45:52 -20.535617 1.1166 BFGS: 10 17:45:52 -20.576815 1.0414 BFGS: 11 17:45:52 -20.640650 2.7646 BFGS: 12 17:45:52 -20.709288 3.9710 BFGS: 13 17:45:52 -20.782331 4.9358 BFGS: 14 17:45:52 -20.867099 5.6555 BFGS: 15 17:45:52 -20.971487 6.1286 BFGS: 16 17:45:52 -21.096315 6.4018 BFGS: 17 17:45:52 -21.244826 6.5046 BFGS: 18 17:45:52 -21.419724 6.4396 BFGS: 19 17:45:52 -21.619782 6.2425 BFGS: 20 17:45:52 -21.845475 5.9295 BFGS: 21 17:45:52 -22.097010 5.5153 BFGS: 22 17:45:52 -22.374431 5.0138 BFGS: 23 17:45:52 -22.677713 4.4391 BFGS: 24 17:45:52 -23.006855 3.8053 BFGS: 25 17:45:52 -23.361991 3.7250 BFGS: 26 17:45:52 -23.743497 3.6965 BFGS: 27 17:45:52 -24.152112 3.9456 BFGS: 28 17:45:52 -24.590521 4.3400 BFGS: 29 17:45:52 -25.066318 4.8840 BFGS: 30 17:45:52 -25.574072 5.3701 BFGS: 31 17:45:52 -26.118096 5.9034 BFGS: 32 17:45:52 -26.702393 6.4892 BFGS: 33 17:45:52 -27.331730 7.1334 BFGS: 34 17:45:52 -28.011638 7.8431 BFGS: 35 17:45:52 -28.748408 8.6267 BFGS: 36 17:45:52 -29.551018 9.6736 BFGS: 37 17:45:52 -30.434850 10.6940 BFGS: 38 17:45:52 -31.408084 11.8279 BFGS: 39 17:45:52 -32.496383 13.0612 BFGS: 40 17:45:52 -33.697144 14.4430 BFGS: 41 17:45:52 -35.009640 15.9817 BFGS: 42 17:45:52 -36.469096 18.1107 BFGS: 43 17:45:52 -38.054953 20.0803 BFGS: 44 17:45:52 -39.810836 22.3052 BFGS: 45 17:45:52 -41.756072 24.8221 BFGS: 46 17:45:52 -43.903144 27.6653 BFGS: 47 17:45:52 -46.277764 30.8874 BFGS: 48 17:45:52 -48.912425 34.8619 BFGS: 49 17:45:52 -51.849058 39.0801 BFGS: 50 17:45:53 -55.114667 44.1127 BFGS: 51 17:45:53 -58.769537 49.8617 BFGS: 52 17:45:53 -62.857450 56.3409 BFGS: 53 17:45:53 -67.459222 64.0100 BFGS: 54 17:45:53 -72.650451 73.0825 BFGS: 55 17:45:53 -78.614611 83.6164 BFGS: 56 17:45:53 -85.348224 96.2914 BFGS: 57 17:45:53 -93.167469 111.6545 BFGS: 58 17:45:53 -102.391135 129.5902 BFGS: 59 17:45:53 -112.862217 151.2358 BFGS: 60 17:45:53 -125.850896 176.6894 BFGS: 61 17:45:53 -139.396389 203.3831 BFGS: 62 17:45:53 -156.438057 233.3357 BFGS: 63 17:45:53 -172.209786 253.1962 BFGS: 64 17:45:53 -187.049587 249.8392 BFGS: 65 17:45:53 -201.093653 186.6501 BFGS: 66 17:45:53 -211.745169 100.7492 BFGS: 67 17:45:53 -221.724325 200.2241 BFGS: 68 17:45:53 -232.342475 297.1235 BFGS: 69 17:45:53 -243.387072 376.5685 BFGS: 70 17:45:53 -254.581343 446.1985 BFGS: 71 17:45:53 -265.634631 504.4794 BFGS: 72 17:45:54 -276.167193 549.0031 BFGS: 73 17:45:54 -285.798311 570.7178 BFGS: 74 17:45:54 -294.227988 555.5508 BFGS: 75 17:45:54 -301.942006 467.2400 BFGS: 76 17:45:54 -309.277336 287.7154 BFGS: 77 17:45:54 -314.942382 94.9405 BFGS: 78 17:45:54 -316.346098 19.0617 BFGS: 79 17:45:54 -316.679073 8.3764 BFGS: 80 17:45:54 -316.758450 14.3636 BFGS: 81 17:45:54 -316.798117 15.5973 BFGS: 82 17:45:54 -316.838616 12.9656 BFGS: 83 17:45:54 -316.882723 6.5804 BFGS: 84 17:45:55 -316.897064 1.2462 BFGS: 85 17:45:55 -316.898942 0.1731 BFGS: 86 17:45:55 -316.899126 0.7977 BFGS: 87 17:45:55 -316.898115 0.3194 BFGS: 88 17:45:55 -316.899231 0.4005 BFGS: 89 17:45:55 -316.899244 0.2765 BFGS: 90 17:45:55 -316.899256 0.0014 BFGS: 91 17:45:55 -316.899256 0.0004 BFGS: 92 17:45:55 -316.899256 0.0000 BFGS: 93 17:45:55 -316.899256 0.0000 BFGS: 94 17:45:55 -316.899256 0.0000 Minimization converged after 94 steps. Maximum force component: 3.1788264701722017e-09 eV/Angstrom Maximum stress component: 9.561928098997512e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[2.11716646e-01 2.11716646e-01 0.00000000e+00] [7.88283354e-01 7.88283354e-01 7.06878836e-32] [2.88283354e-01 7.11716646e-01 5.00000000e-01] [7.11716646e-01 2.88283354e-01 5.00000000e-01]] cellpar = Cell([[2.3199449523379276, -2.2696493082353084e-34, -1.8514097788705677e-32], [2.3605817667463694e-34, 2.31994495233792, -5.009234863445343e-18], [5.527019252379916e-32, 1.7432454585512585e-17, 1.4058701444337265]]) forces = [[ 3.17882647e-09 3.17882647e-09 -6.86373544e-27] [-3.17882647e-09 -3.17882647e-09 6.86397804e-27] [-3.17882647e-09 3.17882647e-09 -6.86373544e-27] [ 3.17882647e-09 -3.17882647e-09 6.86428995e-27]] stress = [ 2.75988545e-10 2.75988545e-10 -9.56192810e-10 -1.17943966e-25 1.81400637e-31 2.44088075e-47] energy per atom = -79.22481391728458 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0