element(s): ['B', 'C', 'N'] AFLOW prototype label: A2BC_oP8_51_ef_e_f Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5102', '1.0162537', '3.1479165', '0.084992323', '0.55185044', '0.68825935', '0.19478452'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'C', 'N'] representative atom coordinates = [[0.25 0. 0.08499232] [0.25 0.5 0.68825935] [0.25 0. 0.55185044] [0.25 0.5 0.19478452]] spacegroup = 51 cell = [[2.5102, 0, 0], [0, 2.551, 0], [0, 0, 7.9019]] ========================================= Step Time Energy fmax BFGS: 0 16:01:26 -113.024929 11.239366 BFGS: 1 16:01:26 -115.429087 11.703381 BFGS: 2 16:01:26 -117.020825 10.946929 BFGS: 3 16:01:26 -118.412109 10.790578 BFGS: 4 16:01:26 -119.620358 8.914743 BFGS: 5 16:01:26 -120.703313 8.125730 BFGS: 6 16:01:26 -121.520701 6.994334 BFGS: 7 16:01:26 -122.159205 5.885097 BFGS: 8 16:01:26 -122.621844 5.038972 BFGS: 9 16:01:26 -122.970603 4.094693 BFGS: 10 16:01:26 -123.252863 3.526052 BFGS: 11 16:01:27 -123.506607 3.024148 BFGS: 12 16:01:27 -123.757970 3.946745 BFGS: 13 16:01:27 -124.013003 4.966479 BFGS: 14 16:01:27 -124.268680 5.993030 BFGS: 15 16:01:27 -124.525595 7.044822 BFGS: 16 16:01:27 -124.785375 8.113803 BFGS: 17 16:01:27 -125.049467 9.202607 BFGS: 18 16:01:27 -125.320694 10.286359 BFGS: 19 16:01:27 -125.600399 11.391362 BFGS: 20 16:01:27 -125.889914 12.476360 BFGS: 21 16:01:27 -126.152043 13.748586 BFGS: 22 16:01:27 -126.448087 14.919422 BFGS: 23 16:01:27 -126.794890 15.992619 BFGS: 24 16:01:28 -127.136852 17.041107 BFGS: 25 16:01:28 -127.462244 18.074012 BFGS: 26 16:01:28 -127.870000 19.027465 BFGS: 27 16:01:28 -128.271798 19.923489 BFGS: 28 16:01:28 -128.818501 21.170679 BFGS: 29 16:01:28 -129.330393 22.295323 BFGS: 30 16:01:28 -129.839644 23.384217 BFGS: 31 16:01:28 -130.337138 24.574248 BFGS: 32 16:01:28 -128.776918 35.721767 BFGS: 33 16:01:28 -130.759428 27.736091 BFGS: 34 16:01:28 -132.106192 26.638968 BFGS: 35 16:01:28 -133.245030 28.148322 BFGS: 36 16:01:28 -134.361512 29.662309 BFGS: 37 16:01:29 -135.468352 31.212050 BFGS: 38 16:01:29 -136.573637 32.814307 BFGS: 39 16:01:29 -137.683096 34.485401 BFGS: 40 16:01:29 -138.805992 36.238396 BFGS: 41 16:01:29 -139.949280 42.933965 BFGS: 42 16:01:30 -141.064454 52.886147 BFGS: 43 16:01:30 -142.148860 62.831036 BFGS: 44 16:01:30 -143.216663 72.947138 BFGS: 45 16:01:30 -144.253834 82.442985 BFGS: 46 16:01:30 -145.309048 93.270909 BFGS: 47 16:01:31 -146.300856 101.260656 BFGS: 48 16:01:31 -147.341757 112.286596 BFGS: 49 16:01:31 -148.345886 121.214268 BFGS: 50 16:01:31 -149.362991 131.058688 BFGS: 51 16:01:31 -150.373809 139.948054 BFGS: 52 16:01:31 -151.382416 149.655835 BFGS: 53 16:01:32 -152.396881 157.411635 BFGS: 54 16:01:32 -153.380262 168.282153 BFGS: 55 16:01:32 -154.383376 174.477303 BFGS: 56 16:01:33 -155.337600 184.624310 BFGS: 57 16:01:33 -156.301357 191.602016 BFGS: 58 16:01:33 -157.225994 199.848965 BFGS: 59 16:01:33 -158.166578 206.722786 BFGS: 60 16:01:33 -159.086636 212.880998 BFGS: 61 16:01:34 -160.101886 218.594736 BFGS: 62 16:01:34 -161.176593 220.344867 BFGS: 63 16:01:34 -162.692733 223.788209 BFGS: 64 16:01:34 -164.481804 214.221269 BFGS: 65 16:01:35 -167.937218 206.972698 BFGS: 66 16:01:35 -171.772757 178.061315 BFGS: 67 16:01:35 -176.762902 153.076363 BFGS: 68 16:01:35 -181.423689 123.508027 BFGS: 69 16:01:35 -185.505643 102.043942 BFGS: 70 16:01:35 -188.989744 84.361116 BFGS: 71 16:01:35 -192.011626 71.148346 BFGS: 72 16:01:35 -194.767233 60.565846 BFGS: 73 16:01:36 -197.349874 52.136303 BFGS: 74 16:01:36 -199.837839 45.144833 BFGS: 75 16:01:36 -202.273490 39.269856 BFGS: 76 16:01:36 -204.684605 35.880157 BFGS: 77 16:01:36 -207.084285 36.807518 BFGS: 78 16:01:36 -209.482718 38.166155 BFGS: 79 16:01:36 -211.884332 39.592666 BFGS: 80 16:01:36 -214.267125 40.712989 BFGS: 81 16:01:37 -216.404352 41.378584 BFGS: 82 16:01:37 -218.290156 41.596541 BFGS: 83 16:01:37 -220.492543 42.998329 BFGS: 84 16:01:37 -222.743323 44.076321 BFGS: 85 16:01:37 -224.978827 44.937333 BFGS: 86 16:01:37 -227.196903 45.450037 BFGS: 87 16:01:37 -229.390553 45.640238 BFGS: 88 16:01:37 -231.545700 45.394952 BFGS: 89 16:01:37 -233.643973 44.649683 BFGS: 90 16:01:37 -235.661913 43.303741 BFGS: 91 16:01:37 -237.572070 41.276723 BFGS: 92 16:01:37 -239.337639 38.405331 BFGS: 93 16:01:37 -240.916735 34.466352 BFGS: 94 16:01:38 -242.259424 30.992877 BFGS: 95 16:01:38 -243.293613 29.181579 BFGS: 96 16:01:38 -243.936148 25.803239 BFGS: 97 16:01:38 -244.107285 20.888633 BFGS: 98 16:01:38 -244.141671 19.386431 BFGS: 99 16:01:38 -244.329881 12.209314 BFGS: 100 16:01:38 -244.430954 12.624874 BFGS: 101 16:01:38 -244.574853 13.001209 BFGS: 102 16:01:38 -244.734440 11.430342 BFGS: 103 16:01:38 -244.952817 8.677922 BFGS: 104 16:01:38 -245.125742 7.517185 BFGS: 105 16:01:39 -245.237019 3.909768 BFGS: 106 16:01:39 -245.281793 2.823314 BFGS: 107 16:01:39 -245.298956 1.710992 BFGS: 108 16:01:39 -245.305032 0.467201 BFGS: 109 16:01:39 -245.305866 0.161026 BFGS: 110 16:01:39 -245.305925 0.056614 BFGS: 111 16:01:39 -245.305928 0.024580 BFGS: 112 16:01:39 -245.305929 0.001392 BFGS: 113 16:01:39 -245.305929 0.000521 BFGS: 114 16:01:39 -245.305929 0.000017 BFGS: 115 16:01:39 -245.305929 0.000002 BFGS: 116 16:01:39 -245.305929 0.000000 BFGS: 117 16:01:40 -245.305929 0.000000 BFGS: 118 16:01:40 -245.305929 0.000000 Minimization converged after 118 steps. Maximum force component: 4.931183162000009e-09 eV/Angstrom Maximum stress component: 5.062004539204027e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'C', 'C', 'N', 'N'] basis = [[2.50000000e-01 0.00000000e+00 6.77181427e-02] [7.50000000e-01 4.06058184e-32 9.32281857e-01] [2.50000000e-01 5.00000000e-01 6.86669890e-01] [7.50000000e-01 5.00000000e-01 3.13330110e-01] [2.50000000e-01 1.76758374e-34 5.59476032e-01] [7.50000000e-01 0.00000000e+00 4.40523968e-01] [2.50000000e-01 5.00000000e-01 1.90602530e-01] [7.50000000e-01 5.00000000e-01 8.09397470e-01]] cellpar = Cell([[1.5268953755912198, -7.614548667766782e-35, 0.0], [-1.6294129209285298e-34, 1.526648631731965, 0.0], [0.0, 0.0, 10.629560949750946]]) forces = [[ 0.00000000e+00 0.00000000e+00 -5.52009899e-10] [ 0.00000000e+00 0.00000000e+00 5.52009899e-10] [-1.60672519e-65 1.50539178e-31 -3.02072221e-09] [ 0.00000000e+00 0.00000000e+00 3.02072221e-09] [ 1.60672519e-65 -1.50539178e-31 4.93118316e-09] [ 0.00000000e+00 0.00000000e+00 -4.93118316e-09] [-1.20450807e-30 6.00681975e-65 -1.93546399e-09] [-5.26972280e-31 -1.20431342e-30 1.93546399e-09]] stress = [ 1.86885504e-10 -4.02647475e-10 -5.06200454e-10 0.00000000e+00 0.00000000e+00 -2.11510571e-32] energy per atom = -30.66324107836805 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0