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 16:00:56 -145.620626 8.258272 BFGS: 1 16:00:57 -155.058149 5.886604 BFGS: 2 16:00:57 -162.756442 4.242997 BFGS: 3 16:00:57 -164.982045 3.494075 BFGS: 4 16:00:58 -166.032937 3.322628 BFGS: 5 16:00:58 -166.957493 3.210002 BFGS: 6 16:00:58 -167.764593 3.086844 BFGS: 7 16:00:58 -168.475230 2.956631 BFGS: 8 16:00:58 -169.105115 2.818872 BFGS: 9 16:00:58 -169.667915 2.676296 BFGS: 10 16:00:58 -170.173492 2.529995 BFGS: 11 16:00:58 -170.629180 2.381110 BFGS: 12 16:00:59 -171.040279 2.231133 BFGS: 13 16:00:59 -171.410140 2.087627 BFGS: 14 16:00:59 -171.739890 1.944676 BFGS: 15 16:00:59 -172.032214 1.802683 BFGS: 16 16:00:59 -172.289424 1.661550 BFGS: 17 16:00:59 -172.513724 1.521534 BFGS: 18 16:01:00 -172.707232 1.386430 BFGS: 19 16:01:00 -172.872371 1.258875 BFGS: 20 16:01:00 -173.012195 1.144298 BFGS: 21 16:01:00 -173.129872 1.036883 BFGS: 22 16:01:00 -173.229563 0.945490 BFGS: 23 16:01:00 -173.324086 0.867216 BFGS: 24 16:01:00 -173.421475 0.792449 BFGS: 25 16:01:00 -173.513662 0.714220 BFGS: 26 16:01:00 -173.591788 0.643442 BFGS: 27 16:01:01 -173.671103 0.738089 BFGS: 28 16:01:01 -173.749692 0.819790 BFGS: 29 16:01:01 -173.832437 0.891340 BFGS: 30 16:01:01 -173.921556 0.952747 BFGS: 31 16:01:01 -174.007665 1.001466 BFGS: 32 16:01:01 -174.088867 1.037392 BFGS: 33 16:01:01 -174.169718 1.068642 BFGS: 34 16:01:01 -174.250141 1.095046 BFGS: 35 16:01:01 -174.330078 1.116487 BFGS: 36 16:01:02 -174.409482 1.132887 BFGS: 37 16:01:02 -174.488316 1.144196 BFGS: 38 16:01:02 -174.566549 1.150389 BFGS: 39 16:01:02 -174.644109 1.159005 BFGS: 40 16:01:02 -174.720324 1.175756 BFGS: 41 16:01:02 -174.795356 1.179834 BFGS: 42 16:01:02 -174.869717 1.173865 BFGS: 43 16:01:02 -174.943595 1.159490 BFGS: 44 16:01:02 -175.017049 1.137734 BFGS: 45 16:01:02 -175.090070 1.109230 BFGS: 46 16:01:02 -175.162607 1.074352 BFGS: 47 16:01:03 -175.234570 1.033318 BFGS: 48 16:01:03 -175.305834 0.986242 BFGS: 49 16:01:03 -175.376241 0.933176 BFGS: 50 16:01:03 -175.445593 0.874139 BFGS: 51 16:01:03 -175.513647 0.809127 BFGS: 52 16:01:03 -175.580111 0.738125 BFGS: 53 16:01:03 -175.644706 0.672213 BFGS: 54 16:01:03 -175.707167 0.604915 BFGS: 55 16:01:04 -175.767182 0.534549 BFGS: 56 16:01:04 -175.824418 0.461812 BFGS: 57 16:01:04 -175.878489 0.387816 BFGS: 58 16:01:04 -175.928943 0.314582 BFGS: 59 16:01:04 -175.975243 0.246376 BFGS: 60 16:01:05 -176.016739 0.193260 BFGS: 61 16:01:05 -176.052595 0.175713 BFGS: 62 16:01:05 -176.081302 0.212420 BFGS: 63 16:01:05 -176.093811 0.203745 BFGS: 64 16:01:05 -176.116436 0.130560 BFGS: 65 16:01:05 -176.125537 0.110218 BFGS: 66 16:01:05 -176.128359 0.122124 BFGS: 67 16:01:05 -176.129391 0.121681 BFGS: 68 16:01:05 -176.132036 0.114767 BFGS: 69 16:01:05 -176.135418 0.101973 BFGS: 70 16:01:05 -176.139514 0.083280 BFGS: 71 16:01:05 -176.141970 0.072544 BFGS: 72 16:01:05 -176.143554 0.069719 BFGS: 73 16:01:06 -176.145687 0.069984 BFGS: 74 16:01:06 -176.149934 0.072817 BFGS: 75 16:01:06 -176.155929 0.077467 BFGS: 76 16:01:06 -176.161224 0.081161 BFGS: 77 16:01:07 -176.165704 0.083708 BFGS: 78 16:01:07 -176.169066 0.084791 BFGS: 79 16:01:07 -176.171414 0.084141 BFGS: 80 16:01:08 -176.176036 0.093868 BFGS: 81 16:01:08 -176.179995 0.087611 BFGS: 82 16:01:08 -176.181896 0.080724 BFGS: 83 16:01:08 -176.182120 0.080629 BFGS: 84 16:01:08 -176.182466 0.080464 BFGS: 85 16:01:08 -176.182867 0.080824 BFGS: 86 16:01:08 -176.183201 0.078779 BFGS: 87 16:01:09 -176.184251 0.075420 BFGS: 88 16:01:09 -176.188012 0.059950 BFGS: 89 16:01:09 -176.190455 0.050347 BFGS: 90 16:01:09 -176.191883 0.056867 BFGS: 91 16:01:09 -176.192756 0.063965 BFGS: 92 16:01:09 -176.193572 0.069961 BFGS: 93 16:01:09 -176.194728 0.076425 BFGS: 94 16:01:09 -176.196030 0.082941 BFGS: 95 16:01:09 -176.196828 0.086959 BFGS: 96 16:01:10 -176.197048 0.085691 BFGS: 97 16:01:11 -176.197247 0.082687 BFGS: 98 16:01:11 -176.197398 0.079933 BFGS: 99 16:01:12 -176.197562 0.076905 BFGS: 100 16:01:12 -176.197644 0.075876 BFGS: 101 16:01:12 -176.197679 0.076088 BFGS: 102 16:01:12 -176.197695 0.076674 BFGS: 103 16:01:13 -176.197702 0.077339 BFGS: 104 16:01:13 -176.197704 0.077756 BFGS: 105 16:01:13 -176.197705 0.078275 BFGS: 106 16:01:13 -176.197705 0.078310 BFGS: 107 16:01:13 -176.197708 0.079115 BFGS: 108 16:01:13 -176.197713 0.079941 BFGS: 109 16:01:13 -176.197728 0.081540 BFGS: 110 16:01:13 -176.197764 0.083855 BFGS: 111 16:01:13 -176.197861 0.087428 BFGS: 112 16:01:13 -176.198107 0.092348 BFGS: 113 16:01:14 -176.198721 0.098014 BFGS: 114 16:01:14 -176.199924 0.100264 BFGS: 115 16:01:14 -176.201804 0.094963 BFGS: 116 16:01:14 -176.204474 0.077449 BFGS: 117 16:01:14 -176.207321 0.027937 BFGS: 118 16:01:14 -176.208336 0.013838 BFGS: 119 16:01:14 -176.208600 0.007407 BFGS: 120 16:01:14 -176.208650 0.005359 BFGS: 121 16:01:14 -176.208520 0.023926 BFGS: 122 16:01:15 -176.208670 0.004813 BFGS: 123 16:01:15 -176.208680 0.000879 BFGS: 124 16:01:15 -176.208680 0.000285 BFGS: 125 16:01:15 -176.208680 0.000022 BFGS: 126 16:01:15 -176.208680 0.000002 BFGS: 127 16:01:15 -176.208680 0.000000 BFGS: 128 16:01:15 -176.208680 0.000000 BFGS: 129 16:01:15 -176.208680 0.000000 Minimization converged after 129 steps. Maximum force component: 2.3577601714121152e-09 eV/Angstrom Maximum stress component: 2.551164319996475e-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 9.92923882e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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([[8.850274246893374, -1.145303175309545e-17, -2.3627279912875338e-32], [-4.425137123446687, 7.664562328268851, -3.3201888738571466e-32], [-4.4356519582024527e-32, 6.579722553217054e-31, 16.503362569951996]]) forces = [[-1.45450737e-30 6.71808175e-31 1.80817466e-31] [-8.84825314e-31 6.71808175e-31 -2.89307945e-30] [-1.55147452e-30 2.00774422e-48 4.14191943e-63] [-5.81802946e-31 3.35904088e-31 1.80817466e-31] [-9.21187998e-31 -7.55784197e-31 -6.32861130e-31] [ 3.83134189e-48 -3.35904088e-31 -1.44653973e-30] [-1.93934315e-30 2.01542453e-30 7.23269863e-31] [ 5.81802946e-30 -7.52904083e-48 -1.36743208e-30] [-4.84835788e-31 3.02313679e-30 -1.44653973e-30] [-5.81802946e-31 3.35904088e-31 -4.19613033e-64] [-7.75737262e-31 -1.00771226e-30 -7.23269863e-31] [-1.93934315e-31 -3.35904088e-31 -1.44653973e-30] [-9.35294915e-10 5.39992771e-10 8.32962846e-10] [-1.98609907e-25 -1.07998554e-09 8.32962846e-10] [ 9.35294915e-10 5.39992771e-10 8.32962846e-10] [ 9.35294915e-10 -5.39992771e-10 -8.32962846e-10] [-9.35294915e-10 -5.39992771e-10 -8.32962846e-10] [ 2.80429085e-27 1.07998554e-09 -8.32962846e-10] [-9.35294915e-10 5.39992771e-10 8.32962846e-10] [-1.06201867e-25 -1.07998554e-09 8.32962846e-10] [ 9.35294915e-10 5.39992771e-10 8.32962846e-10] [ 9.35294915e-10 -5.39992771e-10 -8.32962846e-10] [-9.35294915e-10 -5.39992771e-10 -8.32962846e-10] [ 8.42227933e-26 1.07998554e-09 -8.32962846e-10] [-9.35294915e-10 5.39992771e-10 8.32962846e-10] [-1.17191404e-25 -1.07998554e-09 8.32962846e-10] [ 9.35294915e-10 5.39992771e-10 8.32962846e-10] [ 9.35294915e-10 -5.39992771e-10 -8.32962846e-10] [-9.35294915e-10 -5.39992771e-10 -8.32962846e-10] [ 2.20588981e-25 1.07998554e-09 -8.32962846e-10] [ 2.04188020e-09 -1.17888009e-09 1.19689542e-09] [ 7.80079436e-26 2.35776017e-09 1.19689542e-09] [-2.04188020e-09 -1.17888009e-09 1.19689542e-09] [-2.04188020e-09 1.17888009e-09 -1.19689542e-09] [ 2.04188020e-09 1.17888009e-09 -1.19689542e-09] [ 1.72745358e-25 -2.35776017e-09 -1.19689542e-09] [ 2.04188020e-09 -1.17888009e-09 1.19689542e-09] [-8.37088966e-25 2.35776017e-09 1.19689542e-09] [-2.04188020e-09 -1.17888009e-09 1.19689542e-09] [-2.04188020e-09 1.17888009e-09 -1.19689542e-09] [ 2.04188020e-09 1.17888009e-09 -1.19689542e-09] [ 1.50766284e-25 -2.35776017e-09 -1.19689542e-09] [ 2.04188020e-09 -1.17888009e-09 1.19689542e-09] [ 2.84803097e-25 2.35776017e-09 1.19689542e-09] [-2.04188020e-09 -1.17888009e-09 1.19689542e-09] [-2.04188020e-09 1.17888009e-09 -1.19689542e-09] [ 2.04188020e-09 1.17888009e-09 -1.19689542e-09] [-2.84803097e-25 -2.35776017e-09 -1.19689542e-09] [-8.35815984e-10 4.82558584e-10 -1.16495800e-09] [ 6.91913256e-27 -9.65117167e-10 -1.16495800e-09] [ 8.35815984e-10 4.82558584e-10 -1.16495800e-09] [ 8.35815984e-10 -4.82558584e-10 1.16495800e-09] [-8.35815984e-10 -4.82558584e-10 1.16495800e-09] [-1.21306246e-25 9.65117167e-10 1.16495800e-09] [-8.35815984e-10 4.82558584e-10 -1.16495800e-09] [-4.07040451e-27 -9.65117167e-10 -1.16495800e-09] [ 8.35815984e-10 4.82558584e-10 -1.16495800e-09] [ 8.35815984e-10 -4.82558584e-10 1.16495800e-09] [-8.35815984e-10 -4.82558584e-10 1.16495800e-09] [ 2.21855095e-25 9.65117167e-10 1.16495800e-09] [-8.35815984e-10 4.82558584e-10 -1.16495800e-09] [-1.18457518e-25 -9.65117167e-10 -1.16495800e-09] [ 8.35815984e-10 4.82558584e-10 -1.16495800e-09] [ 8.35815984e-10 -4.82558584e-10 1.16495800e-09] [-8.35815984e-10 -4.82558584e-10 1.16495800e-09] [ 4.07040451e-27 9.65117167e-10 1.16495800e-09]] stress = [ 2.55116432e-11 2.55116432e-11 -1.47337440e-11 5.54355179e-33 9.60171337e-33 4.89222977e-27] energy per atom = -2.669828483394428 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0