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 18:57:05 -147.620746 7.019339 BFGS: 1 18:57:05 -144.543427 42.473649 BFGS: 2 18:57:05 -149.167751 10.620810 BFGS: 3 18:57:05 -150.122516 7.725685 BFGS: 4 18:57:05 -151.055212 5.586430 BFGS: 5 18:57:05 -152.004582 3.943931 BFGS: 6 18:57:05 -152.862859 3.509148 BFGS: 7 18:57:05 -154.337445 6.758457 BFGS: 8 18:57:06 -155.535626 8.409393 BFGS: 9 18:57:06 -156.720309 10.062729 BFGS: 10 18:57:06 -157.870097 12.184291 BFGS: 11 18:57:06 -158.989835 15.032480 BFGS: 12 18:57:06 -160.087277 17.890728 BFGS: 13 18:57:06 -161.175349 20.714515 BFGS: 14 18:57:06 -162.263054 23.444785 BFGS: 15 18:57:06 -163.358126 26.103770 BFGS: 16 18:57:06 -164.466359 28.686846 BFGS: 17 18:57:06 -165.621115 30.993871 BFGS: 18 18:57:06 -166.837702 33.055500 BFGS: 19 18:57:06 -168.140449 34.821819 BFGS: 20 18:57:06 -169.553527 36.283522 BFGS: 21 18:57:06 -171.106596 37.400707 BFGS: 22 18:57:06 -172.812228 38.241438 BFGS: 23 18:57:06 -174.701721 38.747891 BFGS: 24 18:57:06 -176.796564 38.932678 BFGS: 25 18:57:06 -179.113827 38.884834 BFGS: 26 18:57:07 -181.687642 38.500722 BFGS: 27 18:57:07 -184.532384 37.870767 BFGS: 28 18:57:07 -187.674426 37.012490 BFGS: 29 18:57:07 -191.137296 35.864699 BFGS: 30 18:57:07 -194.935209 34.508439 BFGS: 31 18:57:07 -199.083662 32.995377 BFGS: 32 18:57:07 -203.606084 31.330153 BFGS: 33 18:57:07 -208.507285 29.563678 BFGS: 34 18:57:07 -213.802706 28.964623 BFGS: 35 18:57:07 -219.486747 30.172281 BFGS: 36 18:57:07 -225.547081 31.318396 BFGS: 37 18:57:07 -231.945144 32.420030 BFGS: 38 18:57:07 -238.640538 33.423333 BFGS: 39 18:57:07 -245.568634 34.314248 BFGS: 40 18:57:07 -252.642270 35.004976 BFGS: 41 18:57:07 -259.759048 35.470863 BFGS: 42 18:57:07 -266.800959 35.654103 BFGS: 43 18:57:08 -273.676422 35.537507 BFGS: 44 18:57:08 -280.293815 35.041816 BFGS: 45 18:57:08 -286.546296 34.365105 BFGS: 46 18:57:08 -292.372000 40.825395 BFGS: 47 18:57:08 -297.764359 48.591608 BFGS: 48 18:57:08 -302.777289 57.511198 BFGS: 49 18:57:08 -307.574680 67.167739 BFGS: 50 18:57:08 -311.851983 75.826072 BFGS: 51 18:57:09 -315.742257 82.679538 BFGS: 52 18:57:09 -319.482498 87.999613 BFGS: 53 18:57:09 -323.302380 93.666219 BFGS: 54 18:57:09 -327.291625 98.275831 BFGS: 55 18:57:09 -331.699512 101.813621 BFGS: 56 18:57:09 -336.753778 103.655269 BFGS: 57 18:57:10 -342.703040 103.479295 BFGS: 58 18:57:10 -349.678684 100.988573 BFGS: 59 18:57:10 -357.633387 96.013102 BFGS: 60 18:57:10 -366.154276 88.501616 BFGS: 61 18:57:10 -374.647624 76.073028 BFGS: 62 18:57:10 -381.446754 50.893521 BFGS: 63 18:57:10 -384.576469 39.259867 BFGS: 64 18:57:10 -390.268329 49.222429 BFGS: 65 18:57:10 -398.624486 52.590878 BFGS: 66 18:57:11 -407.381790 50.645414 BFGS: 67 18:57:11 -415.782875 46.609424 BFGS: 68 18:57:11 -423.414866 50.518583 BFGS: 69 18:57:11 -430.189772 53.876940 BFGS: 70 18:57:11 -436.164051 56.465878 BFGS: 71 18:57:11 -441.476697 58.141971 BFGS: 72 18:57:11 -446.390412 58.613914 BFGS: 73 18:57:11 -451.890696 57.770307 BFGS: 74 18:57:11 -459.766950 57.577788 BFGS: 75 18:57:11 -465.887440 58.428856 BFGS: 76 18:57:11 -471.458259 59.003674 BFGS: 77 18:57:12 -476.761262 59.175552 BFGS: 78 18:57:12 -481.928851 59.005321 BFGS: 79 18:57:12 -487.048066 58.759906 BFGS: 80 18:57:12 -492.194173 58.500985 BFGS: 81 18:57:12 -497.530578 58.331375 BFGS: 82 18:57:12 -503.239237 58.237541 BFGS: 83 18:57:13 -509.430725 58.253588 BFGS: 84 18:57:13 -516.171335 58.493103 BFGS: 85 18:57:13 -523.493549 58.802563 BFGS: 86 18:57:14 -531.371666 59.322055 BFGS: 87 18:57:14 -539.772688 59.815329 BFGS: 88 18:57:14 -548.598987 60.276127 BFGS: 89 18:57:14 -557.742123 60.648380 BFGS: 90 18:57:15 -567.073788 60.756247 BFGS: 91 18:57:15 -576.418017 60.546584 BFGS: 92 18:57:15 -585.641874 59.777981 BFGS: 93 18:57:15 -594.589468 58.407866 BFGS: 94 18:57:16 -603.089483 56.103649 BFGS: 95 18:57:16 -610.888626 52.616110 BFGS: 96 18:57:16 -617.710737 47.571382 BFGS: 97 18:57:17 -623.144565 40.535412 BFGS: 98 18:57:17 -626.446097 31.334093 BFGS: 99 18:57:18 -627.781698 23.608716 BFGS: 100 18:57:18 -628.130872 24.561008 BFGS: 101 18:57:19 -628.674041 27.441554 BFGS: 102 18:57:19 -629.442950 27.698327 BFGS: 103 18:57:20 -634.006655 33.152270 BFGS: 104 18:57:20 -638.280961 30.129912 BFGS: 105 18:57:21 -641.562676 17.804140 BFGS: 106 18:57:21 -643.065260 3.871225 BFGS: 107 18:57:22 -643.167736 0.634970 BFGS: 108 18:57:22 -643.170534 0.094586 BFGS: 109 18:57:23 -643.170562 0.013377 BFGS: 110 18:57:23 -643.170563 0.000740 BFGS: 111 18:57:24 -643.170563 0.000030 BFGS: 112 18:57:24 -643.170563 0.000001 BFGS: 113 18:57:25 -643.170563 0.000000 BFGS: 114 18:57:25 -643.170563 0.000000 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