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 16:48:23 -170.591188 3.567961 BFGS: 1 16:48:23 -172.170262 2.828597 BFGS: 2 16:48:23 -173.173903 2.440060 BFGS: 3 16:48:23 -173.911168 2.350493 BFGS: 4 16:48:23 -174.570202 2.383756 BFGS: 5 16:48:23 -175.153420 2.400283 BFGS: 6 16:48:23 -175.656516 2.375302 BFGS: 7 16:48:23 -176.093972 2.324142 BFGS: 8 16:48:23 -176.480889 2.257898 BFGS: 9 16:48:24 -176.829950 2.183438 BFGS: 10 16:48:24 -177.150450 2.104764 BFGS: 11 16:48:24 -177.448599 2.024110 BFGS: 12 16:48:24 -177.728303 1.942691 BFGS: 13 16:48:24 -177.991910 1.861148 BFGS: 14 16:48:24 -178.240790 1.779817 BFGS: 15 16:48:24 -178.475731 1.698880 BFGS: 16 16:48:24 -178.697212 1.618442 BFGS: 17 16:48:24 -178.905570 1.538586 BFGS: 18 16:48:24 -179.101114 1.459387 BFGS: 19 16:48:24 -179.284177 1.380933 BFGS: 20 16:48:24 -179.455150 1.303320 BFGS: 21 16:48:24 -179.614489 1.226657 BFGS: 22 16:48:24 -179.762714 1.151061 BFGS: 23 16:48:24 -179.900397 1.076656 BFGS: 24 16:48:24 -180.028153 1.003566 BFGS: 25 16:48:24 -180.146625 0.931916 BFGS: 26 16:48:24 -180.256470 0.861826 BFGS: 27 16:48:24 -180.358349 0.793411 BFGS: 28 16:48:24 -180.452914 0.726780 BFGS: 29 16:48:24 -180.540802 0.662032 BFGS: 30 16:48:24 -180.622621 0.599259 BFGS: 31 16:48:24 -180.698949 0.538545 BFGS: 32 16:48:24 -180.770349 0.480940 BFGS: 33 16:48:24 -180.837725 0.427626 BFGS: 34 16:48:25 -180.901812 0.376365 BFGS: 35 16:48:25 -180.962998 0.327170 BFGS: 36 16:48:25 -181.021600 0.288854 BFGS: 37 16:48:25 -181.077873 0.283615 BFGS: 38 16:48:25 -181.132008 0.278728 BFGS: 39 16:48:25 -181.184135 0.271890 BFGS: 40 16:48:25 -181.234323 0.263047 BFGS: 41 16:48:25 -181.282583 0.252122 BFGS: 42 16:48:25 -181.328863 0.239008 BFGS: 43 16:48:25 -181.373050 0.223550 BFGS: 44 16:48:25 -181.414961 0.205520 BFGS: 45 16:48:25 -181.454329 0.184560 BFGS: 46 16:48:25 -181.490830 0.160083 BFGS: 47 16:48:25 -181.523935 0.131241 BFGS: 48 16:48:25 -181.552190 0.096407 BFGS: 49 16:48:26 -181.583649 0.175340 BFGS: 50 16:48:26 -181.809285 0.613154 BFGS: 51 16:48:26 -182.451861 0.658273 BFGS: 52 16:48:26 -182.775382 0.254774 BFGS: 53 16:48:26 -182.796318 0.247060 BFGS: 54 16:48:26 -182.832440 0.201959 BFGS: 55 16:48:26 -182.848907 0.169897 BFGS: 56 16:48:26 -182.852874 0.170981 BFGS: 57 16:48:26 -182.863336 0.191858 BFGS: 58 16:48:26 -182.875744 0.212866 BFGS: 59 16:48:26 -182.888641 0.250295 BFGS: 60 16:48:26 -182.902881 0.290006 BFGS: 61 16:48:26 -182.919110 0.320480 BFGS: 62 16:48:26 -182.932556 0.329773 BFGS: 63 16:48:26 -182.947990 0.328236 BFGS: 64 16:48:27 -182.961613 0.320572 BFGS: 65 16:48:27 -182.973973 0.309522 BFGS: 66 16:48:27 -182.985634 0.295995 BFGS: 67 16:48:27 -182.997360 0.280435 BFGS: 68 16:48:27 -183.009459 0.263256 BFGS: 69 16:48:27 -183.021876 0.244816 BFGS: 70 16:48:27 -183.034422 0.225376 BFGS: 71 16:48:27 -183.046864 0.205123 BFGS: 72 16:48:27 -183.059000 0.189637 BFGS: 73 16:48:28 -183.070744 0.178865 BFGS: 74 16:48:28 -183.082054 0.168422 BFGS: 75 16:48:28 -183.092947 0.158447 BFGS: 76 16:48:28 -183.103372 0.148807 BFGS: 77 16:48:28 -183.113293 0.139382 BFGS: 78 16:48:28 -183.122697 0.130093 BFGS: 79 16:48:28 -183.131584 0.121046 BFGS: 80 16:48:28 -183.140017 0.119288 BFGS: 81 16:48:28 -183.149416 0.096120 BFGS: 82 16:48:28 -183.157016 0.095082 BFGS: 83 16:48:28 -183.164277 0.087903 BFGS: 84 16:48:28 -183.170829 0.082151 BFGS: 85 16:48:28 -183.176662 0.075549 BFGS: 86 16:48:28 -183.181824 0.069520 BFGS: 87 16:48:28 -183.186378 0.063573 BFGS: 88 16:48:29 -183.190349 0.057701 BFGS: 89 16:48:29 -183.193751 0.051838 BFGS: 90 16:48:29 -183.196588 0.045956 BFGS: 91 16:48:29 -183.198860 0.040038 BFGS: 92 16:48:29 -183.200565 0.035433 BFGS: 93 16:48:29 -183.201702 0.030400 BFGS: 94 16:48:29 -183.202280 0.023647 BFGS: 95 16:48:29 -183.202462 0.020658 BFGS: 96 16:48:29 -183.203164 0.012565 BFGS: 97 16:48:29 -183.203484 0.006773 BFGS: 98 16:48:29 -183.203596 0.004928 BFGS: 99 16:48:29 -183.203612 0.003780 BFGS: 100 16:48:29 -183.203619 0.002456 BFGS: 101 16:48:29 -183.203624 0.001195 BFGS: 102 16:48:29 -183.203625 0.000610 BFGS: 103 16:48:30 -183.203625 0.000371 BFGS: 104 16:48:30 -183.203625 0.000287 BFGS: 105 16:48:30 -183.203625 0.000293 BFGS: 106 16:48:30 -183.203625 0.000225 BFGS: 107 16:48:30 -183.203625 0.000162 BFGS: 108 16:48:30 -183.203625 0.000085 BFGS: 109 16:48:30 -183.203625 0.000031 BFGS: 110 16:48:30 -183.203625 0.000025 BFGS: 111 16:48:30 -183.203625 0.000013 BFGS: 112 16:48:30 -183.203625 0.000004 BFGS: 113 16:48:30 -183.203625 0.000001 BFGS: 114 16:48:30 -183.203625 0.000000 BFGS: 115 16:48:30 -183.203625 0.000000 BFGS: 116 16:48:30 -183.203625 0.000000 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