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 16:06:57 -113.024929 11.2394 BFGS: 1 16:06:57 -115.429087 11.7034 BFGS: 2 16:06:58 -117.020825 10.9469 BFGS: 3 16:06:58 -118.412109 10.7906 BFGS: 4 16:06:58 -119.620358 8.9147 BFGS: 5 16:06:58 -120.703313 8.1257 BFGS: 6 16:06:59 -121.520701 6.9943 BFGS: 7 16:06:59 -122.159205 5.8851 BFGS: 8 16:06:59 -122.621844 5.0390 BFGS: 9 16:06:59 -122.970603 4.0947 BFGS: 10 16:06:59 -123.252863 3.5261 BFGS: 11 16:06:59 -123.506607 3.0241 BFGS: 12 16:06:59 -123.757970 3.9467 BFGS: 13 16:06:59 -124.013003 4.9665 BFGS: 14 16:06:59 -124.268680 5.9930 BFGS: 15 16:07:00 -124.525595 7.0448 BFGS: 16 16:07:00 -124.785375 8.1138 BFGS: 17 16:07:00 -125.049467 9.2026 BFGS: 18 16:07:00 -125.320694 10.2864 BFGS: 19 16:07:00 -125.600399 11.3914 BFGS: 20 16:07:00 -125.889914 12.4764 BFGS: 21 16:07:00 -126.152043 13.7486 BFGS: 22 16:07:00 -126.448087 14.9194 BFGS: 23 16:07:00 -126.794890 15.9926 BFGS: 24 16:07:00 -127.136852 17.0411 BFGS: 25 16:07:00 -127.462244 18.0740 BFGS: 26 16:07:00 -127.870000 19.0275 BFGS: 27 16:07:01 -128.271798 19.9235 BFGS: 28 16:07:01 -128.818501 21.1707 BFGS: 29 16:07:01 -129.330393 22.2953 BFGS: 30 16:07:01 -129.839644 23.3842 BFGS: 31 16:07:01 -130.337138 24.5742 BFGS: 32 16:07:01 -128.776919 35.7218 BFGS: 33 16:07:01 -130.759428 27.7361 BFGS: 34 16:07:02 -132.106192 26.6390 BFGS: 35 16:07:02 -133.245030 28.1483 BFGS: 36 16:07:02 -134.361512 29.6623 BFGS: 37 16:07:03 -135.468352 31.2121 BFGS: 38 16:07:03 -136.573638 32.8143 BFGS: 39 16:07:03 -137.683096 34.4854 BFGS: 40 16:07:04 -138.805992 36.2384 BFGS: 41 16:07:04 -139.949280 42.9340 BFGS: 42 16:07:04 -141.064454 52.8861 BFGS: 43 16:07:04 -142.148860 62.8310 BFGS: 44 16:07:05 -143.216663 72.9471 BFGS: 45 16:07:05 -144.253834 82.4430 BFGS: 46 16:07:05 -145.309048 93.2709 BFGS: 47 16:07:05 -146.300856 101.2607 BFGS: 48 16:07:06 -147.341756 112.2866 BFGS: 49 16:07:06 -148.345886 121.2143 BFGS: 50 16:07:06 -149.362991 131.0587 BFGS: 51 16:07:06 -150.373809 139.9481 BFGS: 52 16:07:07 -151.382415 149.6558 BFGS: 53 16:07:07 -152.396881 157.4116 BFGS: 54 16:07:07 -153.380261 168.2821 BFGS: 55 16:07:08 -154.383375 174.4773 BFGS: 56 16:07:08 -155.337599 184.6243 BFGS: 57 16:07:08 -156.301356 191.6020 BFGS: 58 16:07:08 -157.225994 199.8490 BFGS: 59 16:07:09 -158.166578 206.7228 BFGS: 60 16:07:09 -159.086635 212.8810 BFGS: 61 16:07:09 -160.101886 218.5947 BFGS: 62 16:07:10 -161.176592 220.3449 BFGS: 63 16:07:10 -162.692733 223.7882 BFGS: 64 16:07:10 -164.481804 214.2213 BFGS: 65 16:07:10 -167.937219 206.9727 BFGS: 66 16:07:11 -171.772759 178.0613 BFGS: 67 16:07:11 -176.762904 153.0763 BFGS: 68 16:07:11 -181.423691 123.5080 BFGS: 69 16:07:11 -185.505645 102.0439 BFGS: 70 16:07:11 -188.989746 84.3611 BFGS: 71 16:07:12 -192.011627 71.1483 BFGS: 72 16:07:12 -194.767233 60.5658 BFGS: 73 16:07:12 -197.349874 52.1363 BFGS: 74 16:07:12 -199.837837 45.1448 BFGS: 75 16:07:13 -202.273488 39.2698 BFGS: 76 16:07:13 -204.684603 35.8801 BFGS: 77 16:07:13 -207.084283 36.8075 BFGS: 78 16:07:13 -209.482715 38.1661 BFGS: 79 16:07:14 -211.884329 39.5927 BFGS: 80 16:07:14 -214.267118 40.7130 BFGS: 81 16:07:14 -216.404300 41.3785 BFGS: 82 16:07:14 -218.290298 41.5965 BFGS: 83 16:07:15 -220.492656 42.9983 BFGS: 84 16:07:15 -222.743415 44.0763 BFGS: 85 16:07:15 -224.978905 44.9373 BFGS: 86 16:07:15 -227.196970 45.4501 BFGS: 87 16:07:15 -229.390611 45.6403 BFGS: 88 16:07:15 -231.545749 45.3950 BFGS: 89 16:07:15 -233.644015 44.6497 BFGS: 90 16:07:15 -235.661949 43.3037 BFGS: 91 16:07:16 -237.572100 41.2767 BFGS: 92 16:07:16 -239.337664 38.4053 BFGS: 93 16:07:16 -240.916753 34.4663 BFGS: 94 16:07:16 -242.259435 30.9933 BFGS: 95 16:07:16 -243.293616 29.1821 BFGS: 96 16:07:16 -243.936142 25.8038 BFGS: 97 16:07:16 -244.107272 20.8893 BFGS: 98 16:07:16 -244.141660 19.3870 BFGS: 99 16:07:16 -244.329881 12.2098 BFGS: 100 16:07:16 -244.430939 12.6252 BFGS: 101 16:07:16 -244.574827 13.0011 BFGS: 102 16:07:16 -244.734415 11.4297 BFGS: 103 16:07:16 -244.952803 8.6781 BFGS: 104 16:07:16 -245.125739 7.5171 BFGS: 105 16:07:16 -245.237017 3.9095 BFGS: 106 16:07:17 -245.281792 2.8235 BFGS: 107 16:07:17 -245.298957 1.7108 BFGS: 108 16:07:17 -245.305032 0.4671 BFGS: 109 16:07:17 -245.305866 0.1610 BFGS: 110 16:07:17 -245.305925 0.0566 BFGS: 111 16:07:18 -245.305928 0.0246 BFGS: 112 16:07:18 -245.305929 0.0014 BFGS: 113 16:07:18 -245.305929 0.0005 BFGS: 114 16:07:19 -245.305929 0.0000 BFGS: 115 16:07:19 -245.305929 0.0000 BFGS: 116 16:07:19 -245.305929 0.0000 BFGS: 117 16:07:19 -245.305929 0.0000 BFGS: 118 16:07:20 -245.305929 0.0000 Minimization converged after 118 steps. Maximum force component: 4.9284581199113275e-09 eV/Angstrom Maximum stress component: 5.060321840553109e-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 0.00000000e+00 9.32281857e-01] [2.50000000e-01 5.00000000e-01 6.86669890e-01] [7.50000000e-01 5.00000000e-01 3.13330110e-01] [2.50000000e-01 0.00000000e+00 5.59476032e-01] [7.50000000e-01 1.76322313e-34 4.40523968e-01] [2.50000000e-01 5.00000000e-01 1.90602530e-01] [7.50000000e-01 5.00000000e-01 8.09397470e-01]] cellpar = Cell([[1.5268953755912167, -4.538839892483488e-35, 0.0], [-1.4026278778256451e-34, 1.526648631731967, 0.0], [0.0, 0.0, 10.629560949750955]]) forces = [[ 0.00000000e+00 0.00000000e+00 -5.51520309e-10] [ 0.00000000e+00 0.00000000e+00 5.51520309e-10] [ 3.61352420e-30 -1.07415400e-64 -3.02038726e-09] [-2.40901614e-30 7.16102669e-65 3.02038726e-09] [-1.20450807e-30 3.58051335e-65 4.92845812e-09] [ 1.20450807e-30 -3.58051335e-65 -4.92845812e-09] [-2.40901614e-30 7.16102669e-65 -1.93585284e-09] [-3.61352420e-30 1.07415400e-64 1.93585284e-09]] stress = [ 1.86485005e-10 -4.02327264e-10 -5.06032184e-10 0.00000000e+00 0.00000000e+00 5.40859315e-44] energy per atom = -30.66324107836803 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0