element(s): ['C', 'H', 'N'] AFLOW prototype label: ABC_cP12_198_a_a_a Parameter names: ['a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0306', '0.57630872', '0.41971079', '0.1125953'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'N'] representative atom coordinates = [[0.57630872 0.57630872 0.57630872] [0.41971079 0.41971079 0.41971079] [0.1125953 0.1125953 0.1125953 ]] spacegroup = 198 cell = [[4.0306, 0, 0], [0, 4.0306, 0], [0, 0, 4.0306]] ========================================= Step Time Energy fmax BFGS: 0 11:14:00 -147.620746 7.0193 BFGS: 1 11:14:00 -144.543427 42.4736 BFGS: 2 11:14:00 -149.167751 10.6208 BFGS: 3 11:14:00 -150.122516 7.7257 BFGS: 4 11:14:00 -151.055212 5.5864 BFGS: 5 11:14:00 -152.004582 3.9439 BFGS: 6 11:14:00 -152.862859 3.5091 BFGS: 7 11:14:00 -154.337445 6.7585 BFGS: 8 11:14:00 -155.535626 8.4094 BFGS: 9 11:14:00 -156.720309 10.0627 BFGS: 10 11:14:00 -157.870097 12.1843 BFGS: 11 11:14:00 -158.989835 15.0325 BFGS: 12 11:14:00 -160.087277 17.8907 BFGS: 13 11:14:00 -161.175349 20.7145 BFGS: 14 11:14:01 -162.263054 23.4448 BFGS: 15 11:14:01 -163.358126 26.1038 BFGS: 16 11:14:02 -164.466359 28.6868 BFGS: 17 11:14:02 -165.621115 30.9939 BFGS: 18 11:14:02 -166.837702 33.0555 BFGS: 19 11:14:02 -168.140449 34.8218 BFGS: 20 11:14:03 -169.553527 36.2835 BFGS: 21 11:14:03 -171.106596 37.4007 BFGS: 22 11:14:03 -172.812228 38.2414 BFGS: 23 11:14:03 -174.701721 38.7479 BFGS: 24 11:14:03 -176.796564 38.9327 BFGS: 25 11:14:03 -179.113827 38.8848 BFGS: 26 11:14:03 -181.687642 38.5007 BFGS: 27 11:14:03 -184.532384 37.8708 BFGS: 28 11:14:03 -187.674426 37.0125 BFGS: 29 11:14:04 -191.137296 35.8647 BFGS: 30 11:14:04 -194.935209 34.5084 BFGS: 31 11:14:04 -199.083662 32.9954 BFGS: 32 11:14:04 -203.606084 31.3302 BFGS: 33 11:14:04 -208.507285 29.5637 BFGS: 34 11:14:04 -213.802706 28.9646 BFGS: 35 11:14:04 -219.486747 30.1723 BFGS: 36 11:14:04 -225.547081 31.3184 BFGS: 37 11:14:04 -231.945144 32.4200 BFGS: 38 11:14:05 -238.640538 33.4233 BFGS: 39 11:14:05 -245.568634 34.3142 BFGS: 40 11:14:05 -252.642270 35.0050 BFGS: 41 11:14:05 -259.759048 35.4709 BFGS: 42 11:14:06 -266.800959 35.6541 BFGS: 43 11:14:06 -273.676422 35.5375 BFGS: 44 11:14:06 -280.293815 35.0418 BFGS: 45 11:14:06 -286.546296 34.3651 BFGS: 46 11:14:06 -292.372000 40.8254 BFGS: 47 11:14:06 -297.764359 48.5916 BFGS: 48 11:14:06 -302.777289 57.5112 BFGS: 49 11:14:06 -307.574680 67.1677 BFGS: 50 11:14:07 -311.851983 75.8261 BFGS: 51 11:14:07 -315.742257 82.6795 BFGS: 52 11:14:07 -319.482498 87.9996 BFGS: 53 11:14:07 -323.302380 93.6662 BFGS: 54 11:14:07 -327.291625 98.2758 BFGS: 55 11:14:07 -331.699512 101.8136 BFGS: 56 11:14:07 -336.753778 103.6553 BFGS: 57 11:14:07 -342.703040 103.4793 BFGS: 58 11:14:07 -349.678684 100.9886 BFGS: 59 11:14:08 -357.633387 96.0131 BFGS: 60 11:14:08 -366.154276 88.5016 BFGS: 61 11:14:08 -374.647624 76.0730 BFGS: 62 11:14:08 -381.446754 50.8935 BFGS: 63 11:14:09 -384.576469 39.2599 BFGS: 64 11:14:09 -390.268329 49.2224 BFGS: 65 11:14:09 -398.624486 52.5909 BFGS: 66 11:14:09 -407.381790 50.6454 BFGS: 67 11:14:10 -415.782875 46.6094 BFGS: 68 11:14:10 -423.414866 50.5186 BFGS: 69 11:14:10 -430.189772 53.8769 BFGS: 70 11:14:10 -436.164051 56.4659 BFGS: 71 11:14:10 -441.476697 58.1420 BFGS: 72 11:14:10 -446.390412 58.6139 BFGS: 73 11:14:11 -451.890696 57.7703 BFGS: 74 11:14:11 -459.766950 57.5778 BFGS: 75 11:14:11 -465.887440 58.4289 BFGS: 76 11:14:11 -471.458259 59.0037 BFGS: 77 11:14:11 -476.761262 59.1756 BFGS: 78 11:14:12 -481.928851 59.0053 BFGS: 79 11:14:12 -487.048066 58.7599 BFGS: 80 11:14:12 -492.194173 58.5010 BFGS: 81 11:14:12 -497.530578 58.3314 BFGS: 82 11:14:12 -503.239237 58.2375 BFGS: 83 11:14:13 -509.430725 58.2536 BFGS: 84 11:14:13 -516.171335 58.4931 BFGS: 85 11:14:13 -523.493549 58.8026 BFGS: 86 11:14:13 -531.371666 59.3221 BFGS: 87 11:14:13 -539.772688 59.8153 BFGS: 88 11:14:14 -548.598987 60.2761 BFGS: 89 11:14:14 -557.742123 60.6484 BFGS: 90 11:14:14 -567.073788 60.7562 BFGS: 91 11:14:14 -576.418017 60.5466 BFGS: 92 11:14:14 -585.641874 59.7780 BFGS: 93 11:14:15 -594.589468 58.4079 BFGS: 94 11:14:15 -603.089483 56.1036 BFGS: 95 11:14:15 -610.888626 52.6161 BFGS: 96 11:14:15 -617.710737 47.5714 BFGS: 97 11:14:15 -623.144565 40.5354 BFGS: 98 11:14:16 -626.446097 31.3341 BFGS: 99 11:14:16 -627.781698 23.6087 BFGS: 100 11:14:16 -628.130872 24.5610 BFGS: 101 11:14:16 -628.674041 27.4416 BFGS: 102 11:14:16 -629.442950 27.6983 BFGS: 103 11:14:17 -634.006655 33.1523 BFGS: 104 11:14:17 -638.280961 30.1299 BFGS: 105 11:14:17 -641.562676 17.8041 BFGS: 106 11:14:17 -643.065260 3.8712 BFGS: 107 11:14:17 -643.167736 0.6350 BFGS: 108 11:14:17 -643.170534 0.0946 BFGS: 109 11:14:17 -643.170562 0.0134 BFGS: 110 11:14:18 -643.170563 0.0007 BFGS: 111 11:14:18 -643.170563 0.0000 BFGS: 112 11:14:18 -643.170563 0.0000 BFGS: 113 11:14:18 -643.170563 0.0000 BFGS: 114 11:14:18 -643.170563 0.0000 Minimization converged after 114 steps. Maximum force component: 1.1890736733641042e-09 eV/Angstrom Maximum stress component: 3.011534021723907e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[0.59662237 0.59662237 0.59662237] [0.90337763 0.40337763 0.09662237] [0.40337763 0.09662237 0.90337763] [0.09662237 0.90337763 0.40337763] [0.26339881 0.26339881 0.26339881] [0.23660119 0.73660119 0.76339881] [0.73660119 0.76339881 0.23660119] [0.76339881 0.23660119 0.73660119] [0.90279332 0.90279332 0.90279332] [0.59720668 0.09720668 0.40279332] [0.09720668 0.40279332 0.59720668] [0.40279332 0.59720668 0.09720668]] cellpar = Cell([2.585210120965309, 2.585210120965309, 2.585210120965309]) forces = [[ 8.31923736e-11 8.31923736e-11 8.31923736e-11] [-8.31923736e-11 -8.31923736e-11 8.31923736e-11] [-8.31923736e-11 8.31923736e-11 -8.31923736e-11] [ 8.31923736e-11 -8.31923736e-11 -8.31923736e-11] [ 7.94349978e-10 7.94349978e-10 7.94349978e-10] [-7.94349978e-10 -7.94349978e-10 7.94349978e-10] [-7.94349978e-10 7.94349978e-10 -7.94349978e-10] [ 7.94349978e-10 -7.94349978e-10 -7.94349978e-10] [-1.18907367e-09 -1.18907367e-09 -1.18907367e-09] [ 1.18907367e-09 1.18907367e-09 -1.18907367e-09] [ 1.18907367e-09 -1.18907367e-09 1.18907367e-09] [-1.18907367e-09 1.18907367e-09 1.18907367e-09]] stress = [3.01153402e-11 3.01153402e-11 3.01153402e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -53.597546894538205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0