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 15:53:46 -145.620626 8.2583 BFGS: 1 15:53:47 -155.058149 5.8866 BFGS: 2 15:53:47 -162.756442 4.2430 BFGS: 3 15:53:47 -164.982045 3.4941 BFGS: 4 15:53:47 -166.032937 3.3226 BFGS: 5 15:53:47 -166.957493 3.2100 BFGS: 6 15:53:47 -167.764593 3.0868 BFGS: 7 15:53:47 -168.475230 2.9566 BFGS: 8 15:53:47 -169.105115 2.8189 BFGS: 9 15:53:47 -169.667915 2.6763 BFGS: 10 15:53:47 -170.173492 2.5300 BFGS: 11 15:53:48 -170.629180 2.3811 BFGS: 12 15:53:48 -171.040279 2.2311 BFGS: 13 15:53:48 -171.410140 2.0876 BFGS: 14 15:53:48 -171.739890 1.9447 BFGS: 15 15:53:48 -172.032214 1.8027 BFGS: 16 15:53:48 -172.289424 1.6615 BFGS: 17 15:53:48 -172.513724 1.5215 BFGS: 18 15:53:48 -172.707232 1.3864 BFGS: 19 15:53:48 -172.872371 1.2589 BFGS: 20 15:53:48 -173.012195 1.1443 BFGS: 21 15:53:48 -173.129872 1.0369 BFGS: 22 15:53:49 -173.229563 0.9455 BFGS: 23 15:53:49 -173.324086 0.8672 BFGS: 24 15:53:49 -173.421475 0.7924 BFGS: 25 15:53:49 -173.513662 0.7142 BFGS: 26 15:53:49 -173.591788 0.6434 BFGS: 27 15:53:49 -173.671103 0.7381 BFGS: 28 15:53:49 -173.749692 0.8198 BFGS: 29 15:53:49 -173.832437 0.8913 BFGS: 30 15:53:49 -173.921556 0.9527 BFGS: 31 15:53:49 -174.007665 1.0015 BFGS: 32 15:53:49 -174.088867 1.0374 BFGS: 33 15:53:49 -174.169718 1.0686 BFGS: 34 15:53:49 -174.250141 1.0950 BFGS: 35 15:53:49 -174.330078 1.1165 BFGS: 36 15:53:49 -174.409482 1.1329 BFGS: 37 15:53:49 -174.488316 1.1442 BFGS: 38 15:53:49 -174.566549 1.1504 BFGS: 39 15:53:49 -174.644109 1.1590 BFGS: 40 15:53:49 -174.720324 1.1758 BFGS: 41 15:53:49 -174.795356 1.1798 BFGS: 42 15:53:49 -174.869717 1.1739 BFGS: 43 15:53:49 -174.943595 1.1595 BFGS: 44 15:53:49 -175.017049 1.1377 BFGS: 45 15:53:50 -175.090070 1.1092 BFGS: 46 15:53:50 -175.162607 1.0744 BFGS: 47 15:53:50 -175.234570 1.0333 BFGS: 48 15:53:50 -175.305834 0.9862 BFGS: 49 15:53:50 -175.376241 0.9332 BFGS: 50 15:53:50 -175.445593 0.8741 BFGS: 51 15:53:50 -175.513647 0.8091 BFGS: 52 15:53:50 -175.580111 0.7381 BFGS: 53 15:53:50 -175.644706 0.6722 BFGS: 54 15:53:50 -175.707167 0.6049 BFGS: 55 15:53:50 -175.767182 0.5345 BFGS: 56 15:53:50 -175.824418 0.4618 BFGS: 57 15:53:50 -175.878489 0.3878 BFGS: 58 15:53:50 -175.928943 0.3146 BFGS: 59 15:53:50 -175.975243 0.2464 BFGS: 60 15:53:50 -176.016739 0.1933 BFGS: 61 15:53:50 -176.052595 0.1757 BFGS: 62 15:53:50 -176.081302 0.2124 BFGS: 63 15:53:50 -176.093811 0.2037 BFGS: 64 15:53:50 -176.116436 0.1306 BFGS: 65 15:53:50 -176.125537 0.1102 BFGS: 66 15:53:50 -176.128359 0.1221 BFGS: 67 15:53:50 -176.129391 0.1217 BFGS: 68 15:53:50 -176.132036 0.1148 BFGS: 69 15:53:50 -176.135418 0.1020 BFGS: 70 15:53:50 -176.139514 0.0833 BFGS: 71 15:53:50 -176.141970 0.0725 BFGS: 72 15:53:50 -176.143554 0.0697 BFGS: 73 15:53:51 -176.145687 0.0700 BFGS: 74 15:53:51 -176.149934 0.0728 BFGS: 75 15:53:51 -176.155929 0.0775 BFGS: 76 15:53:51 -176.161224 0.0812 BFGS: 77 15:53:51 -176.165704 0.0837 BFGS: 78 15:53:51 -176.169066 0.0848 BFGS: 79 15:53:51 -176.171414 0.0841 BFGS: 80 15:53:51 -176.176036 0.0939 BFGS: 81 15:53:51 -176.179995 0.0876 BFGS: 82 15:53:51 -176.181896 0.0807 BFGS: 83 15:53:51 -176.182120 0.0806 BFGS: 84 15:53:51 -176.182466 0.0805 BFGS: 85 15:53:51 -176.182867 0.0808 BFGS: 86 15:53:51 -176.183201 0.0788 BFGS: 87 15:53:51 -176.184251 0.0754 BFGS: 88 15:53:51 -176.188012 0.0599 BFGS: 89 15:53:51 -176.190455 0.0503 BFGS: 90 15:53:51 -176.191883 0.0569 BFGS: 91 15:53:51 -176.192756 0.0640 BFGS: 92 15:53:52 -176.193572 0.0700 BFGS: 93 15:53:52 -176.194728 0.0764 BFGS: 94 15:53:52 -176.196030 0.0829 BFGS: 95 15:53:52 -176.196828 0.0870 BFGS: 96 15:53:52 -176.197048 0.0857 BFGS: 97 15:53:52 -176.197247 0.0827 BFGS: 98 15:53:52 -176.197398 0.0799 BFGS: 99 15:53:52 -176.197562 0.0769 BFGS: 100 15:53:52 -176.197644 0.0759 BFGS: 101 15:53:52 -176.197679 0.0761 BFGS: 102 15:53:52 -176.197695 0.0767 BFGS: 103 15:53:52 -176.197702 0.0773 BFGS: 104 15:53:52 -176.197704 0.0778 BFGS: 105 15:53:52 -176.197705 0.0783 BFGS: 106 15:53:52 -176.197705 0.0783 BFGS: 107 15:53:52 -176.197708 0.0791 BFGS: 108 15:53:52 -176.197713 0.0799 BFGS: 109 15:53:52 -176.197728 0.0815 BFGS: 110 15:53:52 -176.197764 0.0839 BFGS: 111 15:53:52 -176.197861 0.0874 BFGS: 112 15:53:52 -176.198107 0.0923 BFGS: 113 15:53:52 -176.198721 0.0980 BFGS: 114 15:53:52 -176.199924 0.1003 BFGS: 115 15:53:52 -176.201804 0.0950 BFGS: 116 15:53:52 -176.204474 0.0774 BFGS: 117 15:53:52 -176.207321 0.0279 BFGS: 118 15:53:52 -176.208336 0.0138 BFGS: 119 15:53:52 -176.208600 0.0074 BFGS: 120 15:53:52 -176.208650 0.0054 BFGS: 121 15:53:52 -176.208520 0.0239 BFGS: 122 15:53:52 -176.208670 0.0048 BFGS: 123 15:53:52 -176.208680 0.0009 BFGS: 124 15:53:52 -176.208680 0.0003 BFGS: 125 15:53:52 -176.208680 0.0000 BFGS: 126 15:53:52 -176.208680 0.0000 BFGS: 127 15:53:52 -176.208680 0.0000 BFGS: 128 15:53:52 -176.208680 0.0000 BFGS: 129 15:53:52 -176.208680 0.0000 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