element(s): ['Ga'] AFLOW prototype label: A_oC40_63_2cf3g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5959', '1.285903', '0.49246407', '0.99994518', '0.21340616', '0.39342112', '0.99751753', '0.2773131', '0.94908387', '0.62563937', '0.29385601', '0.77128637', '0.13906362'] model name: Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] representative atom coordinates = [[0. 0.99994518 0.25 ] [0. 0.21340616 0.25 ] [0. 0.39342112 0.99751753] [0.2773131 0.94908387 0.25 ] [0.62563937 0.29385601 0.25 ] [0.77128637 0.13906362 0.25 ]] spacegroup = 63 cell = [[10.5959, 0, 0], [0, 13.6253, 0], [0, 0, 5.2181]] ========================================= Step Time Energy fmax BFGS: 0 16:34:24 -94.717539 7.2994 BFGS: 1 16:34:25 -96.174950 7.0767 BFGS: 2 16:34:25 -97.349505 6.8471 BFGS: 3 16:34:25 -98.389701 6.5664 BFGS: 4 16:34:25 -99.364986 6.2526 BFGS: 5 16:34:25 -100.281743 5.9185 BFGS: 6 16:34:25 -101.149153 5.5749 BFGS: 7 16:34:25 -101.945679 5.2362 BFGS: 8 16:34:25 -102.629477 4.9199 BFGS: 9 16:34:25 -103.176249 4.6386 BFGS: 10 16:34:25 -103.605670 4.3909 BFGS: 11 16:34:25 -103.955009 4.1685 BFGS: 12 16:34:25 -104.254082 3.9639 BFGS: 13 16:34:25 -104.521136 3.7720 BFGS: 14 16:34:25 -104.766497 3.5894 BFGS: 15 16:34:25 -104.996003 3.4141 BFGS: 16 16:34:25 -105.213044 3.2448 BFGS: 17 16:34:25 -105.419998 3.0806 BFGS: 18 16:34:25 -105.618057 2.9232 BFGS: 19 16:34:25 -105.808087 2.7716 BFGS: 20 16:34:26 -105.990578 2.6240 BFGS: 21 16:34:26 -106.165851 2.4804 BFGS: 22 16:34:26 -106.334204 2.3409 BFGS: 23 16:34:26 -106.495906 2.2055 BFGS: 24 16:34:26 -106.651194 2.0741 BFGS: 25 16:34:26 -106.800269 1.9467 BFGS: 26 16:34:26 -106.943296 1.8233 BFGS: 27 16:34:26 -107.080402 1.7037 BFGS: 28 16:34:26 -107.211675 1.5879 BFGS: 29 16:34:26 -107.337170 1.4756 BFGS: 30 16:34:26 -107.456911 1.3668 BFGS: 31 16:34:26 -107.570888 1.2613 BFGS: 32 16:34:26 -107.679069 1.1590 BFGS: 33 16:34:26 -107.781398 1.0596 BFGS: 34 16:34:26 -107.877801 0.9630 BFGS: 35 16:34:26 -107.968189 0.8691 BFGS: 36 16:34:26 -108.052460 0.7777 BFGS: 37 16:34:26 -108.130504 0.6886 BFGS: 38 16:34:26 -108.202206 0.6017 BFGS: 39 16:34:26 -108.267449 0.5168 BFGS: 40 16:34:26 -108.326119 0.4338 BFGS: 41 16:34:26 -108.378107 0.3687 BFGS: 42 16:34:26 -108.423321 0.3490 BFGS: 43 16:34:26 -108.461691 0.3292 BFGS: 44 16:34:26 -108.493553 0.3302 BFGS: 45 16:34:26 -108.519186 0.3445 BFGS: 46 16:34:26 -108.539536 0.3578 BFGS: 47 16:34:26 -108.555359 0.3695 BFGS: 48 16:34:26 -108.567605 0.3793 BFGS: 49 16:34:26 -108.577684 0.3864 BFGS: 50 16:34:26 -108.587667 0.3897 BFGS: 51 16:34:26 -108.600034 0.3877 BFGS: 52 16:34:26 -108.616797 0.3789 BFGS: 53 16:34:26 -108.636031 0.3643 BFGS: 54 16:34:26 -108.654928 0.3477 BFGS: 55 16:34:26 -108.673151 0.3284 BFGS: 56 16:34:27 -108.690472 0.3115 BFGS: 57 16:34:27 -108.706373 0.2985 BFGS: 58 16:34:27 -108.720691 0.2887 BFGS: 59 16:34:27 -108.733705 0.2813 BFGS: 60 16:34:27 -108.745868 0.2744 BFGS: 61 16:34:27 -108.757635 0.2689 BFGS: 62 16:34:27 -108.769192 0.2646 BFGS: 63 16:34:27 -108.780656 0.2610 BFGS: 64 16:34:27 -108.792092 0.2579 BFGS: 65 16:34:27 -108.803525 0.2549 BFGS: 66 16:34:27 -108.814956 0.2520 BFGS: 67 16:34:27 -108.826370 0.2490 BFGS: 68 16:34:27 -108.837746 0.2455 BFGS: 69 16:34:27 -108.849109 0.2403 BFGS: 70 16:34:27 -108.860442 0.2331 BFGS: 71 16:34:27 -108.871718 0.2256 BFGS: 72 16:34:27 -108.882783 0.2178 BFGS: 73 16:34:27 -108.893544 0.2095 BFGS: 74 16:34:27 -108.903946 0.2065 BFGS: 75 16:34:27 -108.913959 0.2037 BFGS: 76 16:34:27 -108.923571 0.2004 BFGS: 77 16:34:27 -108.932781 0.1964 BFGS: 78 16:34:28 -108.941600 0.1917 BFGS: 79 16:34:28 -108.950049 0.1864 BFGS: 80 16:34:28 -108.958154 0.1804 BFGS: 81 16:34:28 -108.965950 0.1735 BFGS: 82 16:34:28 -108.973477 0.1658 BFGS: 83 16:34:28 -108.980780 0.1571 BFGS: 84 16:34:28 -108.987908 0.1473 BFGS: 85 16:34:28 -108.994916 0.1363 BFGS: 86 16:34:28 -109.001861 0.1238 BFGS: 87 16:34:28 -109.008808 0.1164 BFGS: 88 16:34:28 -109.015487 0.1402 BFGS: 89 16:34:28 -109.021928 0.1628 BFGS: 90 16:34:28 -109.027609 0.1773 BFGS: 91 16:34:29 -109.031478 0.1666 BFGS: 92 16:34:29 -109.036653 0.1205 BFGS: 93 16:34:29 -109.038223 0.0850 BFGS: 94 16:34:29 -109.038751 0.0655 BFGS: 95 16:34:29 -109.039152 0.0510 BFGS: 96 16:34:29 -109.039794 0.0394 BFGS: 97 16:34:29 -109.040385 0.0361 BFGS: 98 16:34:29 -109.040905 0.0273 BFGS: 99 16:34:29 -109.041399 0.0267 BFGS: 100 16:34:29 -109.041946 0.0286 BFGS: 101 16:34:29 -109.042380 0.0270 BFGS: 102 16:34:29 -109.042579 0.0197 BFGS: 103 16:34:29 -109.042652 0.0140 BFGS: 104 16:34:29 -109.042712 0.0110 BFGS: 105 16:34:29 -109.042794 0.0119 BFGS: 106 16:34:29 -109.042867 0.0116 BFGS: 107 16:34:29 -109.042908 0.0101 BFGS: 108 16:34:29 -109.042929 0.0082 BFGS: 109 16:34:29 -109.042945 0.0060 BFGS: 110 16:34:29 -109.042969 0.0058 BFGS: 111 16:34:30 -109.043162 0.0401 BFGS: 112 16:34:30 -109.043500 0.0866 BFGS: 113 16:34:30 -109.031584 0.2279 BFGS: 114 16:34:30 -109.043722 0.0937 BFGS: 115 16:34:30 -109.043970 0.2349 BFGS: 116 16:34:30 -109.047361 0.0906 BFGS: 117 16:34:30 -109.050629 0.1124 BFGS: 118 16:34:30 -109.094124 0.3021 BFGS: 119 16:34:30 -109.159761 0.4475 BFGS: 120 16:34:30 -109.221790 0.6233 BFGS: 121 16:34:30 -109.265984 0.6083 BFGS: 122 16:34:30 -109.307141 0.5846 BFGS: 123 16:34:30 -109.345634 0.5426 BFGS: 124 16:34:30 -109.379100 0.5141 BFGS: 125 16:34:30 -109.415987 0.4690 BFGS: 126 16:34:30 -109.449302 0.4425 BFGS: 127 16:34:31 -109.481769 0.4172 BFGS: 128 16:34:31 -109.512745 0.3947 BFGS: 129 16:34:31 -109.542497 0.3735 BFGS: 130 16:34:31 -109.571052 0.3534 BFGS: 131 16:34:31 -109.598465 0.3359 BFGS: 132 16:34:31 -109.624923 0.3217 BFGS: 133 16:34:31 -109.650542 0.3082 BFGS: 134 16:34:31 -109.675200 0.2950 BFGS: 135 16:34:31 -109.698882 0.2821 BFGS: 136 16:34:32 -109.721580 0.2693 BFGS: 137 16:34:32 -109.743198 0.2567 BFGS: 138 16:34:32 -109.761422 0.2451 BFGS: 139 16:34:32 -109.776833 0.2348 BFGS: 140 16:34:32 -109.791616 0.2246 BFGS: 141 16:34:32 -109.805526 0.2148 BFGS: 142 16:34:32 -109.818507 0.2048 BFGS: 143 16:34:32 -109.830441 0.1947 BFGS: 144 16:34:32 -109.841235 0.1843 BFGS: 145 16:34:32 -109.850813 0.1735 BFGS: 146 16:34:32 -109.859097 0.1619 BFGS: 147 16:34:32 -109.866012 0.1494 BFGS: 148 16:34:32 -109.871228 0.1357 BFGS: 149 16:34:32 -109.874879 0.1144 BFGS: 150 16:34:32 -109.876509 0.0979 BFGS: 151 16:34:33 -109.877412 0.0955 BFGS: 152 16:34:33 -109.879555 0.0853 BFGS: 153 16:34:33 -109.881165 0.1011 BFGS: 154 16:34:33 -109.882148 0.1092 BFGS: 155 16:34:33 -109.882719 0.1089 BFGS: 156 16:34:33 -109.883423 0.1049 BFGS: 157 16:34:33 -109.884365 0.0989 BFGS: 158 16:34:33 -109.885823 0.0914 BFGS: 159 16:34:33 -109.887718 0.0986 BFGS: 160 16:34:33 -109.889712 0.0816 BFGS: 161 16:34:33 -109.891234 0.0631 BFGS: 162 16:34:33 -109.892289 0.0630 BFGS: 163 16:34:33 -109.892971 0.0501 BFGS: 164 16:34:33 -109.893834 0.0455 BFGS: 165 16:34:33 -109.894573 0.0332 BFGS: 166 16:34:33 -109.895103 0.0159 BFGS: 167 16:34:33 -109.895268 0.0057 BFGS: 168 16:34:33 -109.895294 0.0043 BFGS: 169 16:34:33 -109.895297 0.0024 BFGS: 170 16:34:33 -109.895298 0.0009 BFGS: 171 16:34:33 -109.895299 0.0003 BFGS: 172 16:34:33 -109.895299 0.0002 BFGS: 173 16:34:33 -109.895299 0.0000 BFGS: 174 16:34:33 -109.895299 0.0000 BFGS: 175 16:34:33 -109.895299 0.0000 BFGS: 176 16:34:33 -109.895299 0.0000 BFGS: 177 16:34:33 -109.895299 0.0000 BFGS: 178 16:34:33 -109.895299 0.0000 BFGS: 179 16:34:33 -109.895299 0.0000 BFGS: 180 16:34:34 -109.895299 0.0000 BFGS: 181 16:34:34 -109.895299 0.0000 Minimization converged after 181 steps. Maximum force component: 6.460767460088335e-09 eV/Angstrom Maximum stress component: 1.575157635051586e-10 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'] basis = [[0.00000000e+00 3.92339132e-02 2.50000000e-01] [0.00000000e+00 9.60766087e-01 7.50000000e-01] [5.00000000e-01 5.39233913e-01 2.50000000e-01] [5.00000000e-01 4.60766087e-01 7.50000000e-01] [3.42610829e-36 2.31614803e-01 2.50000000e-01] [1.98481992e-35 7.68385197e-01 7.50000000e-01] [5.00000000e-01 7.31614803e-01 2.50000000e-01] [5.00000000e-01 2.68385197e-01 7.50000000e-01] [1.75819622e-36 4.04362540e-01 9.99577785e-01] [1.40978966e-36 5.95637460e-01 4.99577785e-01] [2.43346846e-37 4.04362540e-01 5.00422215e-01] [0.00000000e+00 5.95637460e-01 4.22214939e-04] [5.00000000e-01 9.04362540e-01 9.99577785e-01] [5.00000000e-01 9.56374597e-02 4.99577785e-01] [5.00000000e-01 9.04362540e-01 5.00422215e-01] [5.00000000e-01 9.56374597e-02 4.22214939e-04] [2.56424240e-01 9.52693086e-01 2.50000000e-01] [7.43575760e-01 4.73069135e-02 7.50000000e-01] [7.43575760e-01 9.52693086e-01 2.50000000e-01] [2.56424240e-01 4.73069135e-02 7.50000000e-01] [7.56424240e-01 4.52693086e-01 2.50000000e-01] [2.43575760e-01 5.47306914e-01 7.50000000e-01] [2.43575760e-01 4.52693086e-01 2.50000000e-01] [7.56424240e-01 5.47306914e-01 7.50000000e-01] [6.33945778e-01 2.96159746e-01 2.50000000e-01] [3.66054222e-01 7.03840254e-01 7.50000000e-01] [3.66054222e-01 2.96159746e-01 2.50000000e-01] [6.33945778e-01 7.03840254e-01 7.50000000e-01] [1.33945778e-01 7.96159746e-01 2.50000000e-01] [8.66054222e-01 2.03840254e-01 7.50000000e-01] [8.66054222e-01 7.96159746e-01 2.50000000e-01] [1.33945778e-01 2.03840254e-01 7.50000000e-01] [7.55034196e-01 1.41125912e-01 2.50000000e-01] [2.44965804e-01 8.58874088e-01 7.50000000e-01] [2.44965804e-01 1.41125912e-01 2.50000000e-01] [7.55034196e-01 8.58874088e-01 7.50000000e-01] [2.55034196e-01 6.41125912e-01 2.50000000e-01] [7.44965804e-01 3.58874088e-01 7.50000000e-01] [7.44965804e-01 6.41125912e-01 2.50000000e-01] [2.55034196e-01 3.58874088e-01 7.50000000e-01]] cellpar = Cell([[9.736337061137174, 5.4589348100710867e-36, 0.0], [5.7347228928497127e-36, 14.654714725956163, 0.0], [0.0, 0.0, 4.893575866016281]]) forces = [[ 6.28296803e-46 1.60557198e-09 0.00000000e+00] [-6.28296803e-46 -1.60557198e-09 0.00000000e+00] [ 6.28296803e-46 1.60557198e-09 0.00000000e+00] [-6.28296803e-46 -1.60557198e-09 0.00000000e+00] [-4.80038479e-31 -1.84713069e-09 1.93017534e-30] [ 2.40019240e-31 1.84713069e-09 -1.93017534e-30] [-4.80038479e-31 -1.84713069e-09 0.00000000e+00] [ 2.40019240e-31 1.84713069e-09 0.00000000e+00] [ 2.40019240e-31 -3.35624861e-09 -2.51437404e-11] [-2.40019240e-31 3.35624861e-09 -2.51437404e-11] [-1.31337635e-45 -3.35624861e-09 2.51437404e-11] [ 1.31337635e-45 3.35624861e-09 2.51437404e-11] [ 4.80038479e-31 -3.35624861e-09 -2.51437404e-11] [ 1.31337635e-45 3.35624861e-09 -2.51437404e-11] [-1.31337635e-45 -3.35624861e-09 2.51437404e-11] [ 1.31337635e-45 3.35624861e-09 2.51437404e-11] [ 2.77984196e-09 -6.46076746e-09 -1.44763151e-30] [-2.77984196e-09 6.46076746e-09 1.44763151e-30] [-2.77984196e-09 -6.46076746e-09 -9.65087672e-31] [ 2.77984196e-09 6.46076746e-09 1.93017534e-30] [ 2.77984196e-09 -6.46076746e-09 -9.65087672e-31] [-2.77984196e-09 6.46076746e-09 -1.44763151e-30] [-2.77984196e-09 -6.46076746e-09 1.93017534e-30] [ 2.77984196e-09 6.46076746e-09 1.93017534e-30] [ 2.07237393e-09 1.08105867e-09 0.00000000e+00] [-2.07237393e-09 -1.08105867e-09 0.00000000e+00] [-2.07237393e-09 1.08105867e-09 0.00000000e+00] [ 2.07237393e-09 -1.08105867e-09 0.00000000e+00] [ 2.07237393e-09 1.08105867e-09 0.00000000e+00] [-2.07237393e-09 -1.08105867e-09 0.00000000e+00] [-2.07237393e-09 1.08105867e-09 1.93017534e-30] [ 2.07237393e-09 -1.08105867e-09 -1.93017534e-30] [ 4.62713185e-11 3.66764911e-09 9.65087672e-31] [-4.62713185e-11 -3.66764911e-09 -9.65087672e-31] [-4.62713185e-11 3.66764911e-09 0.00000000e+00] [ 4.62713185e-11 -3.66764911e-09 0.00000000e+00] [ 4.62713185e-11 3.66764911e-09 9.65087672e-31] [-4.62713185e-11 -3.66764911e-09 -9.65087672e-31] [-4.62713185e-11 3.66764911e-09 1.93017534e-30] [ 4.62713185e-11 -3.66764911e-09 -1.93017534e-30]] stress = [ 1.08166002e-10 -9.75584250e-11 1.57515764e-10 0.00000000e+00 0.00000000e+00 2.76437826e-33] energy per atom = -2.7473824749533535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0