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_AlbeNordlundNord_2002_GaAs__MO_799020228312_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 -170.591188 3.5680 BFGS: 1 15:53:46 -172.170262 2.8286 BFGS: 2 15:53:46 -173.173903 2.4401 BFGS: 3 15:53:46 -173.911168 2.3505 BFGS: 4 15:53:46 -174.570202 2.3838 BFGS: 5 15:53:47 -175.153420 2.4003 BFGS: 6 15:53:47 -175.656516 2.3753 BFGS: 7 15:53:47 -176.093972 2.3241 BFGS: 8 15:53:47 -176.480889 2.2579 BFGS: 9 15:53:47 -176.829950 2.1834 BFGS: 10 15:53:47 -177.150450 2.1048 BFGS: 11 15:53:47 -177.448599 2.0241 BFGS: 12 15:53:47 -177.728303 1.9427 BFGS: 13 15:53:47 -177.991910 1.8611 BFGS: 14 15:53:47 -178.240790 1.7798 BFGS: 15 15:53:47 -178.475731 1.6989 BFGS: 16 15:53:47 -178.697212 1.6184 BFGS: 17 15:53:47 -178.905570 1.5386 BFGS: 18 15:53:47 -179.101114 1.4594 BFGS: 19 15:53:47 -179.284177 1.3809 BFGS: 20 15:53:47 -179.455150 1.3033 BFGS: 21 15:53:47 -179.614489 1.2267 BFGS: 22 15:53:47 -179.762714 1.1511 BFGS: 23 15:53:47 -179.900397 1.0767 BFGS: 24 15:53:47 -180.028153 1.0036 BFGS: 25 15:53:47 -180.146625 0.9319 BFGS: 26 15:53:47 -180.256470 0.8618 BFGS: 27 15:53:47 -180.358349 0.7934 BFGS: 28 15:53:47 -180.452914 0.7268 BFGS: 29 15:53:47 -180.540802 0.6620 BFGS: 30 15:53:47 -180.622621 0.5993 BFGS: 31 15:53:47 -180.698949 0.5385 BFGS: 32 15:53:47 -180.770349 0.4809 BFGS: 33 15:53:48 -180.837725 0.4276 BFGS: 34 15:53:48 -180.901812 0.3764 BFGS: 35 15:53:48 -180.962998 0.3272 BFGS: 36 15:53:48 -181.021600 0.2889 BFGS: 37 15:53:48 -181.077873 0.2836 BFGS: 38 15:53:48 -181.132008 0.2787 BFGS: 39 15:53:48 -181.184135 0.2719 BFGS: 40 15:53:48 -181.234323 0.2630 BFGS: 41 15:53:48 -181.282583 0.2521 BFGS: 42 15:53:48 -181.328863 0.2390 BFGS: 43 15:53:48 -181.373050 0.2236 BFGS: 44 15:53:49 -181.414961 0.2055 BFGS: 45 15:53:49 -181.454329 0.1846 BFGS: 46 15:53:49 -181.490830 0.1601 BFGS: 47 15:53:49 -181.523935 0.1312 BFGS: 48 15:53:49 -181.552190 0.0964 BFGS: 49 15:53:49 -181.583649 0.1753 BFGS: 50 15:53:49 -181.809285 0.6132 BFGS: 51 15:53:49 -182.451861 0.6583 BFGS: 52 15:53:49 -182.775382 0.2548 BFGS: 53 15:53:49 -182.796318 0.2471 BFGS: 54 15:53:49 -182.832440 0.2020 BFGS: 55 15:53:49 -182.848907 0.1699 BFGS: 56 15:53:49 -182.852874 0.1710 BFGS: 57 15:53:49 -182.863336 0.1919 BFGS: 58 15:53:49 -182.875744 0.2129 BFGS: 59 15:53:49 -182.888641 0.2503 BFGS: 60 15:53:49 -182.902881 0.2900 BFGS: 61 15:53:49 -182.919110 0.3205 BFGS: 62 15:53:49 -182.932556 0.3298 BFGS: 63 15:53:49 -182.947990 0.3282 BFGS: 64 15:53:49 -182.961613 0.3206 BFGS: 65 15:53:49 -182.973973 0.3095 BFGS: 66 15:53:49 -182.985634 0.2960 BFGS: 67 15:53:49 -182.997360 0.2804 BFGS: 68 15:53:49 -183.009459 0.2633 BFGS: 69 15:53:49 -183.021876 0.2448 BFGS: 70 15:53:49 -183.034422 0.2254 BFGS: 71 15:53:49 -183.046864 0.2051 BFGS: 72 15:53:49 -183.059000 0.1896 BFGS: 73 15:53:49 -183.070744 0.1789 BFGS: 74 15:53:50 -183.082054 0.1684 BFGS: 75 15:53:50 -183.092947 0.1584 BFGS: 76 15:53:50 -183.103372 0.1488 BFGS: 77 15:53:50 -183.113293 0.1394 BFGS: 78 15:53:50 -183.122697 0.1301 BFGS: 79 15:53:50 -183.131584 0.1210 BFGS: 80 15:53:50 -183.140017 0.1193 BFGS: 81 15:53:50 -183.149416 0.0961 BFGS: 82 15:53:50 -183.157016 0.0951 BFGS: 83 15:53:50 -183.164277 0.0879 BFGS: 84 15:53:50 -183.170829 0.0822 BFGS: 85 15:53:50 -183.176662 0.0755 BFGS: 86 15:53:50 -183.181824 0.0695 BFGS: 87 15:53:50 -183.186378 0.0636 BFGS: 88 15:53:50 -183.190349 0.0577 BFGS: 89 15:53:50 -183.193751 0.0518 BFGS: 90 15:53:50 -183.196588 0.0460 BFGS: 91 15:53:50 -183.198860 0.0400 BFGS: 92 15:53:50 -183.200565 0.0354 BFGS: 93 15:53:50 -183.201702 0.0304 BFGS: 94 15:53:50 -183.202280 0.0236 BFGS: 95 15:53:50 -183.202462 0.0207 BFGS: 96 15:53:50 -183.203164 0.0126 BFGS: 97 15:53:50 -183.203484 0.0068 BFGS: 98 15:53:50 -183.203596 0.0049 BFGS: 99 15:53:50 -183.203612 0.0038 BFGS: 100 15:53:50 -183.203619 0.0025 BFGS: 101 15:53:50 -183.203624 0.0012 BFGS: 102 15:53:50 -183.203625 0.0006 BFGS: 103 15:53:50 -183.203625 0.0004 BFGS: 104 15:53:50 -183.203625 0.0003 BFGS: 105 15:53:50 -183.203625 0.0003 BFGS: 106 15:53:50 -183.203625 0.0002 BFGS: 107 15:53:50 -183.203625 0.0002 BFGS: 108 15:53:51 -183.203625 0.0001 BFGS: 109 15:53:51 -183.203625 0.0000 BFGS: 110 15:53:51 -183.203625 0.0000 BFGS: 111 15:53:51 -183.203625 0.0000 BFGS: 112 15:53:51 -183.203625 0.0000 BFGS: 113 15:53:51 -183.203625 0.0000 BFGS: 114 15:53:51 -183.203625 0.0000 BFGS: 115 15:53:51 -183.203625 0.0000 BFGS: 116 15:53:51 -183.203625 0.0000 Minimization converged after 116 steps. Maximum force component: 9.709801180201376e-10 eV/Angstrom Maximum stress component: 4.6373488132365404e-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 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 3.92762329e-34 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] [8.32242938e-01 1.67757062e-01 2.67482815e-01] [8.32242938e-01 6.64485876e-01 2.67482815e-01] [3.35514124e-01 1.67757062e-01 2.67482815e-01] [1.67757062e-01 8.32242938e-01 7.32517185e-01] [6.64485876e-01 8.32242938e-01 7.32517185e-01] [1.67757062e-01 3.35514124e-01 7.32517185e-01] [4.98909605e-01 5.01090395e-01 6.00816149e-01] [4.98909605e-01 9.97819210e-01 6.00816149e-01] [2.18079022e-03 5.01090395e-01 6.00816149e-01] [8.34423728e-01 1.65576272e-01 6.58505179e-02] [3.31152543e-01 1.65576272e-01 6.58505179e-02] [8.34423728e-01 6.68847457e-01 6.58505179e-02] [1.65576272e-01 8.34423728e-01 9.34149482e-01] [1.65576272e-01 3.31152543e-01 9.34149482e-01] [6.68847457e-01 8.34423728e-01 9.34149482e-01] [5.01090395e-01 4.98909605e-01 3.99183851e-01] [9.97819210e-01 4.98909605e-01 3.99183851e-01] [5.01090395e-01 2.18079022e-03 3.99183851e-01] [2.35961717e-01 7.64038283e-01 4.95723599e-01] [2.35961717e-01 4.71923434e-01 4.95723599e-01] [5.28076566e-01 7.64038283e-01 4.95723599e-01] [7.64038283e-01 2.35961717e-01 5.04276401e-01] [4.71923434e-01 2.35961717e-01 5.04276401e-01] [7.64038283e-01 5.28076566e-01 5.04276401e-01] [9.02628384e-01 9.73716165e-02 8.29056933e-01] [9.02628384e-01 8.05256767e-01 8.29056933e-01] [1.94743233e-01 9.73716165e-02 8.29056933e-01] [4.30704950e-01 5.69295050e-01 8.37609734e-01] [1.38590100e-01 5.69295050e-01 8.37609734e-01] [4.30704950e-01 8.61409900e-01 8.37609734e-01] [5.69295050e-01 4.30704950e-01 1.62390266e-01] [5.69295050e-01 1.38590100e-01 1.62390266e-01] [8.61409900e-01 4.30704950e-01 1.62390266e-01] [9.73716165e-02 9.02628384e-01 1.70943067e-01] [8.05256767e-01 9.02628384e-01 1.70943067e-01] [9.73716165e-02 1.94743233e-01 1.70943067e-01] [9.01927461e-01 9.80725394e-02 4.25634128e-01] [9.01927461e-01 8.03854921e-01 4.25634128e-01] [1.96145079e-01 9.80725394e-02 4.25634128e-01] [9.80725394e-02 9.01927461e-01 5.74365872e-01] [8.03854921e-01 9.01927461e-01 5.74365872e-01] [9.80725394e-02 1.96145079e-01 5.74365872e-01] [5.68594127e-01 4.31405873e-01 7.58967461e-01] [5.68594127e-01 1.37188255e-01 7.58967461e-01] [8.62811745e-01 4.31405873e-01 7.58967461e-01] [7.64739206e-01 2.35260794e-01 9.07699205e-01] [4.70521588e-01 2.35260794e-01 9.07699205e-01] [7.64739206e-01 5.29478412e-01 9.07699205e-01] [2.35260794e-01 7.64739206e-01 9.23007946e-02] [2.35260794e-01 4.70521588e-01 9.23007946e-02] [5.29478412e-01 7.64739206e-01 9.23007946e-02] [4.31405873e-01 5.68594127e-01 2.41032539e-01] [1.37188255e-01 5.68594127e-01 2.41032539e-01] [4.31405873e-01 8.62811745e-01 2.41032539e-01]] cellpar = Cell([[9.059411981758238, 1.573575796556035e-17, -6.110084505692791e-32], [-4.529705990879119, 7.845680919551762, -1.1673008706776857e-31], [-1.1476752942556305e-31, 4.550679094454604e-31, 15.885292153219662]]) forces = [[-1.98517109e-31 6.87683439e-31 1.21831947e-30] [-1.98517109e-31 3.43841720e-31 -3.48091276e-30] [-1.00595130e-62 3.98872537e-62 1.39236511e-30] [ 1.19110266e-30 -6.87683439e-31 -1.74045638e-31] [-7.94068437e-31 6.87683439e-31 5.22136914e-31] [ 1.33081851e-47 -3.43841720e-31 1.74045638e-31] [-2.08442965e-30 2.23497118e-30 3.91602686e-31] [ 2.66163701e-47 -6.87683439e-31 1.74045638e-31] [-2.60553706e-31 6.87683439e-31 5.22136914e-31] [ 1.19110266e-30 -6.87683439e-31 -1.74045638e-31] [-7.94068437e-31 6.87683439e-31 5.22136914e-31] [ 3.97034219e-31 -6.87683439e-31 1.74045638e-31] [-3.01283350e-10 1.73946023e-10 4.33443282e-10] [ 5.52405420e-26 -3.47892046e-10 4.33443282e-10] [ 3.01283350e-10 1.73946023e-10 4.33443282e-10] [ 3.01283350e-10 -1.73946023e-10 -4.33443282e-10] [-3.01283350e-10 -1.73946023e-10 -4.33443282e-10] [ 3.30453573e-27 3.47892046e-10 -4.33443282e-10] [-3.01283350e-10 1.73946023e-10 4.33443282e-10] [-6.18496135e-26 -3.47892046e-10 4.33443282e-10] [ 3.01283350e-10 1.73946023e-10 4.33443282e-10] [ 3.01283350e-10 -1.73946023e-10 -4.33443282e-10] [-3.01283350e-10 -1.73946023e-10 -4.33443282e-10] [-2.59680031e-26 3.47892046e-10 -4.33443282e-10] [-3.01283350e-10 1.73946023e-10 4.33443282e-10] [-2.91539299e-26 -3.47892046e-10 4.33443282e-10] [ 3.01283350e-10 1.73946023e-10 4.33443282e-10] [ 3.01283350e-10 -1.73946023e-10 -4.33443282e-10] [-3.01283350e-10 -1.73946023e-10 -4.33443282e-10] [-1.18609001e-28 3.47892046e-10 -4.33443282e-10] [-5.98915313e-11 3.45783917e-11 -1.34394839e-10] [ 8.36253994e-27 -6.91567834e-11 -1.34394839e-10] [ 5.98915313e-11 3.45783917e-11 -1.34394839e-10] [ 5.98915313e-11 -3.45783917e-11 1.34394839e-10] [-5.98915313e-11 -3.45783917e-11 1.34394839e-10] [ 4.56215713e-27 6.91567834e-11 1.34394839e-10] [-5.98915313e-11 3.45783917e-11 -1.34394839e-10] [-1.27360780e-26 -6.91567834e-11 -1.34394839e-10] [ 5.98915313e-11 3.45783917e-11 -1.34394839e-10] [ 5.98915313e-11 -3.45783917e-11 1.34394839e-10] [-5.98915313e-11 -3.45783917e-11 1.34394839e-10] [-8.36253994e-27 6.91567834e-11 1.34394839e-10] [-5.98915313e-11 3.45783917e-11 -1.34394839e-10] [-4.56215713e-27 -6.91567834e-11 -1.34394839e-10] [ 5.98915313e-11 3.45783917e-11 -1.34394839e-10] [ 5.98915313e-11 -3.45783917e-11 1.34394839e-10] [-5.98915313e-11 -3.45783917e-11 1.34394839e-10] [ 4.56215713e-27 6.91567834e-11 1.34394839e-10] [-3.86383789e-10 2.23078785e-10 -9.70980118e-10] [ 6.19402790e-26 -4.46157570e-10 -9.70980118e-10] [ 3.86383789e-10 2.23078785e-10 -9.70980118e-10] [ 3.86383789e-10 -2.23078785e-10 9.70980118e-10] [-3.86383789e-10 -2.23078785e-10 9.70980118e-10] [-5.50939895e-26 4.46157570e-10 9.70980118e-10] [-3.86383789e-10 2.23078785e-10 -9.70980118e-10] [ 3.39520126e-27 -4.46157570e-10 -9.70980118e-10] [ 3.86383789e-10 2.23078785e-10 -9.70980118e-10] [ 3.86383789e-10 -2.23078785e-10 9.70980118e-10] [-3.86383789e-10 -2.23078785e-10 9.70980118e-10] [-6.19402790e-26 4.46157570e-10 9.70980118e-10] [-3.86383789e-10 2.23078785e-10 -9.70980118e-10] [ 1.06792778e-25 -4.46157570e-10 -9.70980118e-10] [ 3.86383789e-10 2.23078785e-10 -9.70980118e-10] [ 3.86383789e-10 -2.23078785e-10 9.70980118e-10] [-3.86383789e-10 -2.23078785e-10 9.70980118e-10] [-1.06792778e-25 4.46157570e-10 9.70980118e-10]] stress = [-4.63734881e-11 -4.63734881e-11 -1.64306518e-11 1.40657233e-33 2.43625475e-33 5.70680038e-27] energy per atom = -2.7758125067693156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0