element(s): ['Ga'] AFLOW prototype label: A_hR22_166_ae3h Parameter names: ['a', 'c/a', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.197756', '1.8395528', '0.096066992', '0.61609773', '0.72021329', '0.020479527', '0.32195045', '0.62490148'] model name: Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.82665642 0.17334358 0.26941057] [0.23324459 0.76675541 0.4869687 ] [0.89901632 0.10098368 0.42293413]] spacegroup = 166 cell = [[9.1978, 0, 0], [-4.5989, 7.9655284589285, 0], [0, 0, 16.9198]] ========================================= Step Time Energy fmax BFGS: 0 10:54:51 -145.620626 8.258272 BFGS: 1 10:54:51 -155.058149 5.886604 BFGS: 2 10:54:52 -162.756442 4.242997 BFGS: 3 10:54:52 -164.982045 3.494075 BFGS: 4 10:54:52 -166.032937 3.322628 BFGS: 5 10:54:52 -166.957493 3.210002 BFGS: 6 10:54:52 -167.764593 3.086844 BFGS: 7 10:54:53 -168.475230 2.956631 BFGS: 8 10:54:53 -169.105115 2.818872 BFGS: 9 10:54:53 -169.667915 2.676296 BFGS: 10 10:54:53 -170.173492 2.529995 BFGS: 11 10:54:53 -170.629180 2.381110 BFGS: 12 10:54:54 -171.040279 2.231133 BFGS: 13 10:54:54 -171.410140 2.087627 BFGS: 14 10:54:54 -171.739890 1.944676 BFGS: 15 10:54:54 -172.032214 1.802683 BFGS: 16 10:54:54 -172.289424 1.661550 BFGS: 17 10:54:55 -172.513724 1.521534 BFGS: 18 10:54:55 -172.707232 1.386430 BFGS: 19 10:54:55 -172.872371 1.258875 BFGS: 20 10:54:55 -173.012195 1.144298 BFGS: 21 10:54:55 -173.129872 1.036883 BFGS: 22 10:54:56 -173.229563 0.945490 BFGS: 23 10:54:56 -173.324086 0.867216 BFGS: 24 10:54:56 -173.421475 0.792449 BFGS: 25 10:54:56 -173.513662 0.714220 BFGS: 26 10:54:56 -173.591788 0.643442 BFGS: 27 10:54:57 -173.671103 0.738089 BFGS: 28 10:54:57 -173.749692 0.819790 BFGS: 29 10:54:57 -173.832437 0.891340 BFGS: 30 10:54:57 -173.921556 0.952747 BFGS: 31 10:54:57 -174.007665 1.001466 BFGS: 32 10:54:58 -174.088867 1.037392 BFGS: 33 10:54:58 -174.169718 1.068642 BFGS: 34 10:54:58 -174.250141 1.095046 BFGS: 35 10:54:58 -174.330078 1.116487 BFGS: 36 10:54:58 -174.409482 1.132887 BFGS: 37 10:54:59 -174.488316 1.144196 BFGS: 38 10:54:59 -174.566549 1.150389 BFGS: 39 10:54:59 -174.644109 1.159005 BFGS: 40 10:54:59 -174.720324 1.175756 BFGS: 41 10:54:59 -174.795356 1.179834 BFGS: 42 10:55:00 -174.869717 1.173865 BFGS: 43 10:55:00 -174.943595 1.159490 BFGS: 44 10:55:00 -175.017049 1.137734 BFGS: 45 10:55:00 -175.090070 1.109230 BFGS: 46 10:55:00 -175.162607 1.074352 BFGS: 47 10:55:01 -175.234570 1.033318 BFGS: 48 10:55:01 -175.305834 0.986242 BFGS: 49 10:55:01 -175.376241 0.933176 BFGS: 50 10:55:01 -175.445593 0.874139 BFGS: 51 10:55:02 -175.513647 0.809127 BFGS: 52 10:55:02 -175.580111 0.738125 BFGS: 53 10:55:02 -175.644706 0.672213 BFGS: 54 10:55:03 -175.707167 0.604915 BFGS: 55 10:55:03 -175.767182 0.534549 BFGS: 56 10:55:03 -175.824418 0.461812 BFGS: 57 10:55:03 -175.878489 0.387816 BFGS: 58 10:55:04 -175.928943 0.314582 BFGS: 59 10:55:04 -175.975243 0.246376 BFGS: 60 10:55:04 -176.016739 0.193260 BFGS: 61 10:55:04 -176.052595 0.175713 BFGS: 62 10:55:05 -176.081302 0.212420 BFGS: 63 10:55:05 -176.093811 0.203745 BFGS: 64 10:55:05 -176.116436 0.130560 BFGS: 65 10:55:05 -176.125537 0.110218 BFGS: 66 10:55:06 -176.128359 0.122124 BFGS: 67 10:55:06 -176.129391 0.121681 BFGS: 68 10:55:06 -176.132036 0.114767 BFGS: 69 10:55:06 -176.135418 0.101973 BFGS: 70 10:55:07 -176.139514 0.083280 BFGS: 71 10:55:07 -176.141970 0.072544 BFGS: 72 10:55:07 -176.143554 0.069719 BFGS: 73 10:55:07 -176.145687 0.069984 BFGS: 74 10:55:08 -176.149934 0.072817 BFGS: 75 10:55:08 -176.155929 0.077467 BFGS: 76 10:55:08 -176.161224 0.081161 BFGS: 77 10:55:08 -176.165704 0.083708 BFGS: 78 10:55:09 -176.169066 0.084791 BFGS: 79 10:55:09 -176.171414 0.084141 BFGS: 80 10:55:09 -176.176036 0.093868 BFGS: 81 10:55:09 -176.179995 0.087611 BFGS: 82 10:55:09 -176.181896 0.080724 BFGS: 83 10:55:10 -176.182120 0.080629 BFGS: 84 10:55:10 -176.182466 0.080464 BFGS: 85 10:55:10 -176.182867 0.080824 BFGS: 86 10:55:10 -176.183201 0.078779 BFGS: 87 10:55:11 -176.184251 0.075420 BFGS: 88 10:55:11 -176.188012 0.059950 BFGS: 89 10:55:11 -176.190455 0.050347 BFGS: 90 10:55:11 -176.191883 0.056867 BFGS: 91 10:55:12 -176.192756 0.063965 BFGS: 92 10:55:12 -176.193572 0.069961 BFGS: 93 10:55:12 -176.194728 0.076425 BFGS: 94 10:55:12 -176.196030 0.082941 BFGS: 95 10:55:12 -176.196828 0.086959 BFGS: 96 10:55:13 -176.197048 0.085691 BFGS: 97 10:55:13 -176.197247 0.082687 BFGS: 98 10:55:13 -176.197398 0.079933 BFGS: 99 10:55:13 -176.197562 0.076905 BFGS: 100 10:55:14 -176.197644 0.075876 BFGS: 101 10:55:14 -176.197679 0.076088 BFGS: 102 10:55:14 -176.197695 0.076674 BFGS: 103 10:55:14 -176.197702 0.077339 BFGS: 104 10:55:14 -176.197704 0.077756 BFGS: 105 10:55:15 -176.197705 0.078275 BFGS: 106 10:55:15 -176.197705 0.078310 BFGS: 107 10:55:15 -176.197708 0.079115 BFGS: 108 10:55:15 -176.197713 0.079941 BFGS: 109 10:55:16 -176.197728 0.081540 BFGS: 110 10:55:16 -176.197764 0.083855 BFGS: 111 10:55:16 -176.197861 0.087428 BFGS: 112 10:55:16 -176.198107 0.092348 BFGS: 113 10:55:17 -176.198721 0.098014 BFGS: 114 10:55:17 -176.199924 0.100264 BFGS: 115 10:55:17 -176.201804 0.094963 BFGS: 116 10:55:17 -176.204474 0.077449 BFGS: 117 10:55:17 -176.207321 0.027937 BFGS: 118 10:55:18 -176.208336 0.013837 BFGS: 119 10:55:18 -176.208600 0.007407 BFGS: 120 10:55:18 -176.208650 0.005359 BFGS: 121 10:55:18 -176.208520 0.023929 BFGS: 122 10:55:19 -176.208670 0.004813 BFGS: 123 10:55:19 -176.208680 0.000879 BFGS: 124 10:55:19 -176.208680 0.000285 BFGS: 125 10:55:19 -176.208680 0.000022 BFGS: 126 10:55:20 -176.208680 0.000002 BFGS: 127 10:55:20 -176.208680 0.000000 BFGS: 128 10:55:20 -176.208680 0.000000 BFGS: 129 10:55:20 -176.208680 0.000000 Minimization converged after 129 steps. Maximum force component: 2.3576608355429175e-09 eV/Angstrom Maximum stress component: 2.5510581949083196e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.00000000e+00 1.96872839e-32 2.19128029e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 4.36217261e-32 1.50650520e-32] [0.00000000e+00 5.00000000e-01 1.36955018e-33] [5.00000000e-01 5.00000000e-01 1.36955018e-33] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33820700e-01 1.66179300e-01 2.78007017e-01] [8.33820700e-01 6.67641401e-01 2.78007017e-01] [3.32358599e-01 1.66179300e-01 2.78007017e-01] [1.66179300e-01 8.33820700e-01 7.21992983e-01] [6.67641401e-01 8.33820700e-01 7.21992983e-01] [1.66179300e-01 3.32358599e-01 7.21992983e-01] [5.00487367e-01 4.99512633e-01 6.11340350e-01] [5.00487367e-01 9.74733966e-04 6.11340350e-01] [9.99025266e-01 4.99512633e-01 6.11340350e-01] [8.32845966e-01 1.67154034e-01 5.53263164e-02] [3.34308067e-01 1.67154034e-01 5.53263164e-02] [8.32845966e-01 6.65691933e-01 5.53263164e-02] [1.67154034e-01 8.32845966e-01 9.44673684e-01] [1.67154034e-01 3.34308067e-01 9.44673684e-01] [6.65691933e-01 8.32845966e-01 9.44673684e-01] [4.99512633e-01 5.00487367e-01 3.88659650e-01] [9.74733966e-04 5.00487367e-01 3.88659650e-01] [4.99512633e-01 9.99025266e-01 3.88659650e-01] [2.34913729e-01 7.65086271e-01 4.80064582e-01] [2.34913729e-01 4.69827458e-01 4.80064582e-01] [5.30172542e-01 7.65086271e-01 4.80064582e-01] [7.65086271e-01 2.34913729e-01 5.19935418e-01] [4.69827458e-01 2.34913729e-01 5.19935418e-01] [7.65086271e-01 5.30172542e-01 5.19935418e-01] [9.01580396e-01 9.84196043e-02 8.13397916e-01] [9.01580396e-01 8.03160791e-01 8.13397916e-01] [1.96839209e-01 9.84196043e-02 8.13397916e-01] [4.31752938e-01 5.68247062e-01 8.53268751e-01] [1.36494125e-01 5.68247062e-01 8.53268751e-01] [4.31752938e-01 8.63505875e-01 8.53268751e-01] [5.68247062e-01 4.31752938e-01 1.46731249e-01] [5.68247062e-01 1.36494125e-01 1.46731249e-01] [8.63505875e-01 4.31752938e-01 1.46731249e-01] [9.84196043e-02 9.01580396e-01 1.86602084e-01] [8.03160791e-01 9.01580396e-01 1.86602084e-01] [9.84196043e-02 1.96839209e-01 1.86602084e-01] [8.99102806e-01 1.00897194e-01 4.29270152e-01] [8.99102806e-01 7.98205612e-01 4.29270152e-01] [2.01794388e-01 1.00897194e-01 4.29270152e-01] [1.00897194e-01 8.99102806e-01 5.70729848e-01] [7.98205612e-01 8.99102806e-01 5.70729848e-01] [1.00897194e-01 2.01794388e-01 5.70729848e-01] [5.65769472e-01 4.34230528e-01 7.62603485e-01] [5.65769472e-01 1.31538945e-01 7.62603485e-01] [8.68461055e-01 4.34230528e-01 7.62603485e-01] [7.67563861e-01 2.32436139e-01 9.04063182e-01] [4.64872278e-01 2.32436139e-01 9.04063182e-01] [7.67563861e-01 5.35127722e-01 9.04063182e-01] [2.32436139e-01 7.67563861e-01 9.59368183e-02] [2.32436139e-01 4.64872278e-01 9.59368183e-02] [5.35127722e-01 7.67563861e-01 9.59368183e-02] [4.34230528e-01 5.65769472e-01 2.37396515e-01] [1.31538945e-01 5.65769472e-01 2.37396515e-01] [4.34230528e-01 8.68461055e-01 2.37396515e-01]] cellpar = Cell([[8.850274246893372, 1.4588977292071164e-17, -2.3630702250827607e-32], [-4.425137123446686, 7.664562328268851, -3.320179935200305e-32], [-4.435652125158664e-32, 6.579757977020597e-31, 16.503362569951946]]) forces = [[ 5.21817694e-47 -2.01542453e-30 1.18374234e-62] [-1.74540884e-30 -2.35132861e-30 1.84706615e-62] [-7.75737262e-31 -1.34361635e-30 9.96287526e-63] [ 7.75737262e-31 -1.00771226e-30 -3.61634932e-31] [ 7.75737262e-31 -1.34361635e-30 -7.23269863e-31] [-1.16360589e-30 -1.91811231e-48 -1.80817466e-31] [-1.55147452e-30 1.34361635e-30 -3.74909620e-63] [ 1.16360589e-30 -6.71808175e-31 -1.80817466e-31] [ 2.90901473e-31 4.79528076e-49 -7.76722382e-64] [ 7.75737262e-31 -1.34361635e-30 5.82035589e-63] [ 7.75737262e-31 -1.34361635e-30 -7.23269863e-31] [-1.16360589e-30 -1.91811231e-48 3.10688953e-63] [-9.35302531e-10 5.39997168e-10 8.32933983e-10] [ 2.60390308e-25 -1.07999434e-09 8.32933983e-10] [ 9.35302531e-10 5.39997168e-10 8.32933983e-10] [ 9.35302531e-10 -5.39997168e-10 -8.32933983e-10] [-9.35302531e-10 -5.39997168e-10 -8.32933983e-10] [-3.16160808e-26 1.07999434e-09 -8.32933983e-10] [-9.35302531e-10 5.39997168e-10 8.32933983e-10] [-8.27710329e-26 -1.07999434e-09 8.32933983e-10] [ 9.35302531e-10 5.39997168e-10 8.32933983e-10] [ 9.35302531e-10 -5.39997168e-10 -8.32933983e-10] [-9.35302531e-10 -5.39997168e-10 -8.32933983e-10] [-3.16160808e-26 1.07999434e-09 -8.32933983e-10] [-9.35302531e-10 5.39997168e-10 8.32933983e-10] [ 3.16160808e-26 -1.07999434e-09 8.32933983e-10] [ 9.35302531e-10 5.39997168e-10 8.32933983e-10] [ 9.35302531e-10 -5.39997168e-10 -8.32933983e-10] [-9.35302531e-10 -5.39997168e-10 -8.32933983e-10] [-3.63787885e-25 1.07999434e-09 -8.32933983e-10] [ 2.04179418e-09 -1.17883042e-09 1.19683157e-09] [-2.93212809e-25 2.35766084e-09 1.19683157e-09] [-2.04179418e-09 -1.17883042e-09 1.19683157e-09] [-2.04179418e-09 1.17883042e-09 -1.19683157e-09] [ 2.04179418e-09 1.17883042e-09 -1.19683157e-09] [-7.84721105e-25 -2.35766084e-09 -1.19683157e-09] [ 2.04179418e-09 -1.17883042e-09 1.19683157e-09] [ 7.84721105e-25 2.35766084e-09 1.19683157e-09] [-2.04179418e-09 -1.17883042e-09 1.19683157e-09] [-2.04179418e-09 1.17883042e-09 -1.19683157e-09] [ 2.04179418e-09 1.17883042e-09 -1.19683157e-09] [ 8.64176558e-26 -2.35766084e-09 -1.19683157e-09] [ 2.04179418e-09 -1.17883042e-09 1.19683157e-09] [-6.44385817e-26 2.35766084e-09 1.19683157e-09] [-2.04179418e-09 -1.17883042e-09 1.19683157e-09] [-2.04179418e-09 1.17883042e-09 -1.19683157e-09] [ 2.04179418e-09 1.17883042e-09 -1.19683157e-09] [ 2.93212809e-25 -2.35766084e-09 -1.19683157e-09] [-8.35759502e-10 4.82525974e-10 -1.16486723e-09] [ 1.59143403e-25 -9.65051947e-10 -1.16486723e-09] [ 8.35759502e-10 4.82525974e-10 -1.16486723e-09] [ 8.35759502e-10 -4.82525974e-10 1.16486723e-09] [-8.35759502e-10 -4.82525974e-10 1.16486723e-09] [ 3.79823554e-25 9.65051947e-10 1.16486723e-09] [-8.35759502e-10 4.82525974e-10 -1.16486723e-09] [-5.05200204e-25 -9.65051947e-10 -1.16486723e-09] [ 8.35759502e-10 4.82525974e-10 -1.16486723e-09] [ 8.35759502e-10 -4.82525974e-10 1.16486723e-09] [-8.35759502e-10 -4.82525974e-10 1.16486723e-09] [-1.59143403e-25 9.65051947e-10 1.16486723e-09] [-8.35759502e-10 4.82525974e-10 -1.16486723e-09] [ 1.59143403e-25 -9.65051947e-10 -1.16486723e-09] [ 8.35759502e-10 4.82525974e-10 -1.16486723e-09] [ 8.35759502e-10 -4.82525974e-10 1.16486723e-09] [-8.35759502e-10 -4.82525974e-10 1.16486723e-09] [-1.59143403e-25 9.65051947e-10 1.16486723e-09]] stress = [ 2.55105819e-11 2.55105819e-11 -1.47333413e-11 -2.77177591e-33 -4.80085669e-33 -5.57381775e-28] energy per atom = -2.6698284833944284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0