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 15:44:48 -94.717539 7.299375 BFGS: 1 15:44:48 -96.174950 7.076705 BFGS: 2 15:44:48 -97.349505 6.847123 BFGS: 3 15:44:48 -98.389701 6.566365 BFGS: 4 15:44:48 -99.364986 6.252616 BFGS: 5 15:44:48 -100.281743 5.918488 BFGS: 6 15:44:48 -101.149153 5.574902 BFGS: 7 15:44:48 -101.945679 5.236236 BFGS: 8 15:44:48 -102.629477 4.919899 BFGS: 9 15:44:48 -103.176249 4.638637 BFGS: 10 15:44:48 -103.605670 4.390855 BFGS: 11 15:44:48 -103.955009 4.168466 BFGS: 12 15:44:48 -104.254082 3.963908 BFGS: 13 15:44:48 -104.521136 3.771979 BFGS: 14 15:44:48 -104.766497 3.589391 BFGS: 15 15:44:48 -104.996003 3.414085 BFGS: 16 15:44:48 -105.213044 3.244761 BFGS: 17 15:44:48 -105.419998 3.080552 BFGS: 18 15:44:48 -105.618057 2.923171 BFGS: 19 15:44:48 -105.808087 2.771565 BFGS: 20 15:44:48 -105.990578 2.623974 BFGS: 21 15:44:48 -106.165851 2.480409 BFGS: 22 15:44:48 -106.334204 2.340898 BFGS: 23 15:44:48 -106.495906 2.205457 BFGS: 24 15:44:49 -106.651194 2.074072 BFGS: 25 15:44:49 -106.800269 1.946702 BFGS: 26 15:44:49 -106.943296 1.823276 BFGS: 27 15:44:49 -107.080402 1.703699 BFGS: 28 15:44:49 -107.211675 1.587855 BFGS: 29 15:44:49 -107.337170 1.475610 BFGS: 30 15:44:49 -107.456911 1.366818 BFGS: 31 15:44:49 -107.570888 1.261324 BFGS: 32 15:44:49 -107.679069 1.158968 BFGS: 33 15:44:49 -107.781398 1.059587 BFGS: 34 15:44:49 -107.877801 0.963018 BFGS: 35 15:44:49 -107.968189 0.869097 BFGS: 36 15:44:49 -108.052460 0.777666 BFGS: 37 15:44:49 -108.130504 0.688570 BFGS: 38 15:44:49 -108.202206 0.601658 BFGS: 39 15:44:50 -108.267449 0.516785 BFGS: 40 15:44:50 -108.326119 0.433815 BFGS: 41 15:44:50 -108.378107 0.368678 BFGS: 42 15:44:50 -108.423321 0.349004 BFGS: 43 15:44:50 -108.461691 0.329233 BFGS: 44 15:44:50 -108.493553 0.330152 BFGS: 45 15:44:50 -108.519186 0.344524 BFGS: 46 15:44:50 -108.539536 0.357817 BFGS: 47 15:44:50 -108.555359 0.369542 BFGS: 48 15:44:50 -108.567605 0.379301 BFGS: 49 15:44:50 -108.577684 0.386400 BFGS: 50 15:44:50 -108.587667 0.389708 BFGS: 51 15:44:50 -108.600034 0.387736 BFGS: 52 15:44:50 -108.616797 0.378866 BFGS: 53 15:44:50 -108.636031 0.364257 BFGS: 54 15:44:50 -108.654928 0.347718 BFGS: 55 15:44:50 -108.673151 0.328413 BFGS: 56 15:44:50 -108.690472 0.311502 BFGS: 57 15:44:50 -108.706373 0.298500 BFGS: 58 15:44:50 -108.720691 0.288674 BFGS: 59 15:44:51 -108.733705 0.281307 BFGS: 60 15:44:51 -108.745868 0.274398 BFGS: 61 15:44:51 -108.757635 0.268931 BFGS: 62 15:44:51 -108.769192 0.264585 BFGS: 63 15:44:51 -108.780656 0.260994 BFGS: 64 15:44:51 -108.792092 0.257851 BFGS: 65 15:44:51 -108.803525 0.254914 BFGS: 66 15:44:51 -108.814956 0.251999 BFGS: 67 15:44:51 -108.826370 0.248972 BFGS: 68 15:44:51 -108.837746 0.245482 BFGS: 69 15:44:51 -108.849109 0.240343 BFGS: 70 15:44:51 -108.860442 0.233105 BFGS: 71 15:44:51 -108.871718 0.225610 BFGS: 72 15:44:51 -108.882783 0.217756 BFGS: 73 15:44:51 -108.893544 0.209495 BFGS: 74 15:44:51 -108.903946 0.206506 BFGS: 75 15:44:51 -108.913959 0.203745 BFGS: 76 15:44:51 -108.923571 0.200380 BFGS: 77 15:44:51 -108.932781 0.196391 BFGS: 78 15:44:51 -108.941600 0.191749 BFGS: 79 15:44:51 -108.950049 0.186419 BFGS: 80 15:44:51 -108.958154 0.180356 BFGS: 81 15:44:51 -108.965950 0.173501 BFGS: 82 15:44:51 -108.973477 0.165781 BFGS: 83 15:44:51 -108.980780 0.157099 BFGS: 84 15:44:51 -108.987908 0.147331 BFGS: 85 15:44:51 -108.994916 0.136306 BFGS: 86 15:44:51 -109.001861 0.123785 BFGS: 87 15:44:51 -109.008808 0.116383 BFGS: 88 15:44:52 -109.015487 0.140167 BFGS: 89 15:44:52 -109.021928 0.162800 BFGS: 90 15:44:52 -109.027609 0.177254 BFGS: 91 15:44:52 -109.031478 0.166640 BFGS: 92 15:44:52 -109.036653 0.120514 BFGS: 93 15:44:52 -109.038223 0.084973 BFGS: 94 15:44:52 -109.038751 0.065450 BFGS: 95 15:44:52 -109.039152 0.051020 BFGS: 96 15:44:52 -109.039794 0.039410 BFGS: 97 15:44:52 -109.040385 0.036090 BFGS: 98 15:44:52 -109.040905 0.027303 BFGS: 99 15:44:52 -109.041399 0.026661 BFGS: 100 15:44:52 -109.041946 0.028631 BFGS: 101 15:44:52 -109.042380 0.026988 BFGS: 102 15:44:52 -109.042579 0.019738 BFGS: 103 15:44:52 -109.042652 0.014014 BFGS: 104 15:44:52 -109.042712 0.010971 BFGS: 105 15:44:52 -109.042794 0.011918 BFGS: 106 15:44:52 -109.042867 0.011589 BFGS: 107 15:44:52 -109.042908 0.010112 BFGS: 108 15:44:52 -109.042929 0.008235 BFGS: 109 15:44:52 -109.042945 0.005990 BFGS: 110 15:44:52 -109.042969 0.005809 BFGS: 111 15:44:52 -109.043162 0.040052 BFGS: 112 15:44:52 -109.043500 0.086553 BFGS: 113 15:44:52 -109.031584 0.227943 BFGS: 114 15:44:52 -109.043722 0.093738 BFGS: 115 15:44:52 -109.043970 0.234918 BFGS: 116 15:44:52 -109.047361 0.090649 BFGS: 117 15:44:52 -109.050629 0.112449 BFGS: 118 15:44:52 -109.094124 0.302063 BFGS: 119 15:44:52 -109.159761 0.447472 BFGS: 120 15:44:52 -109.221790 0.623320 BFGS: 121 15:44:53 -109.265984 0.608279 BFGS: 122 15:44:53 -109.307141 0.584567 BFGS: 123 15:44:53 -109.345634 0.542618 BFGS: 124 15:44:53 -109.379100 0.514066 BFGS: 125 15:44:53 -109.415987 0.469044 BFGS: 126 15:44:53 -109.449302 0.442482 BFGS: 127 15:44:53 -109.481769 0.417234 BFGS: 128 15:44:53 -109.512745 0.394706 BFGS: 129 15:44:53 -109.542497 0.373505 BFGS: 130 15:44:53 -109.571052 0.353375 BFGS: 131 15:44:53 -109.598465 0.335887 BFGS: 132 15:44:53 -109.624923 0.321676 BFGS: 133 15:44:53 -109.650542 0.308197 BFGS: 134 15:44:53 -109.675200 0.295029 BFGS: 135 15:44:53 -109.698882 0.282071 BFGS: 136 15:44:53 -109.721580 0.269290 BFGS: 137 15:44:53 -109.743198 0.256675 BFGS: 138 15:44:53 -109.761422 0.245105 BFGS: 139 15:44:53 -109.776833 0.234769 BFGS: 140 15:44:53 -109.791616 0.224617 BFGS: 141 15:44:53 -109.805526 0.214777 BFGS: 142 15:44:53 -109.818507 0.204830 BFGS: 143 15:44:53 -109.830441 0.194717 BFGS: 144 15:44:53 -109.841235 0.184350 BFGS: 145 15:44:53 -109.850813 0.173475 BFGS: 146 15:44:53 -109.859097 0.161900 BFGS: 147 15:44:53 -109.866012 0.149407 BFGS: 148 15:44:53 -109.871228 0.135652 BFGS: 149 15:44:53 -109.874879 0.114379 BFGS: 150 15:44:53 -109.876509 0.097880 BFGS: 151 15:44:53 -109.877412 0.095453 BFGS: 152 15:44:53 -109.879555 0.085306 BFGS: 153 15:44:54 -109.881165 0.101149 BFGS: 154 15:44:54 -109.882148 0.109221 BFGS: 155 15:44:54 -109.882719 0.108918 BFGS: 156 15:44:54 -109.883423 0.104914 BFGS: 157 15:44:54 -109.884365 0.098911 BFGS: 158 15:44:54 -109.885823 0.091390 BFGS: 159 15:44:54 -109.887718 0.098645 BFGS: 160 15:44:54 -109.889712 0.081618 BFGS: 161 15:44:54 -109.891234 0.063150 BFGS: 162 15:44:54 -109.892289 0.062978 BFGS: 163 15:44:54 -109.892971 0.050086 BFGS: 164 15:44:54 -109.893834 0.045462 BFGS: 165 15:44:54 -109.894573 0.033182 BFGS: 166 15:44:54 -109.895103 0.015941 BFGS: 167 15:44:54 -109.895268 0.005688 BFGS: 168 15:44:54 -109.895294 0.004332 BFGS: 169 15:44:54 -109.895297 0.002404 BFGS: 170 15:44:54 -109.895298 0.000864 BFGS: 171 15:44:54 -109.895299 0.000318 BFGS: 172 15:44:54 -109.895299 0.000179 BFGS: 173 15:44:54 -109.895299 0.000046 BFGS: 174 15:44:54 -109.895299 0.000021 BFGS: 175 15:44:54 -109.895299 0.000013 BFGS: 176 15:44:54 -109.895299 0.000005 BFGS: 177 15:44:54 -109.895299 0.000003 BFGS: 178 15:44:54 -109.895299 0.000001 BFGS: 179 15:44:54 -109.895299 0.000000 BFGS: 180 15:44:54 -109.895299 0.000000 BFGS: 181 15:44:54 -109.895299 0.000000 Minimization converged after 181 steps. Maximum force component: 6.46075205661123e-09 eV/Angstrom Maximum stress component: 1.5751538952526619e-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] [2.03102573e-35 2.31614803e-01 2.50000000e-01] [1.74763975e-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] [0.00000000e+00 4.04362540e-01 9.99577785e-01] [1.93783210e-36 5.95637460e-01 4.99577785e-01] [0.00000000e+00 4.04362540e-01 5.00422215e-01] [1.74953795e-37 5.95637460e-01 4.22214938e-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 4.22214938e-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([[9.73633706113717, 2.448071573983108e-36, 0.0], [-1.179368086356694e-36, 14.654714725956158, 0.0], [0.0, 0.0, 4.893575866016281]]) forces = [[-1.92015392e-30 1.60551639e-09 0.00000000e+00] [ 1.92015392e-30 -1.60551639e-09 0.00000000e+00] [-1.92015392e-30 1.60551639e-09 0.00000000e+00] [ 1.92015392e-30 -1.60551639e-09 0.00000000e+00] [ 1.48648142e-46 -1.84708755e-09 0.00000000e+00] [-1.48648142e-46 1.84708755e-09 0.00000000e+00] [ 1.48648142e-46 -1.84708755e-09 0.00000000e+00] [-1.48648142e-46 1.84708755e-09 0.00000000e+00] [ 2.70102391e-46 -3.35626641e-09 -2.52026644e-11] [-2.70102391e-46 3.35626641e-09 -2.52026644e-11] [ 2.70102391e-46 -3.35626641e-09 2.52026644e-11] [-2.70102391e-46 3.35626641e-09 2.52026644e-11] [ 2.70102391e-46 -3.35626641e-09 -2.52026644e-11] [-2.70102391e-46 3.35626641e-09 -2.52026644e-11] [ 2.70102391e-46 -3.35626641e-09 2.52026644e-11] [-2.70102391e-46 3.35626641e-09 2.52026644e-11] [ 2.77984032e-09 -6.46075206e-09 4.82543836e-31] [-2.77984032e-09 6.46075206e-09 -4.82543836e-31] [-2.77984032e-09 -6.46075206e-09 3.61907877e-31] [ 2.77984032e-09 6.46075206e-09 2.41271918e-31] [ 2.77984032e-09 -6.46075206e-09 -3.61907877e-31] [-2.77984032e-09 6.46075206e-09 -2.41271918e-31] [-2.77984032e-09 -6.46075206e-09 -2.71430908e-31] [ 2.77984032e-09 6.46075206e-09 3.61907877e-31] [ 2.07233227e-09 1.08104566e-09 7.23815754e-31] [-2.07233227e-09 -1.08104566e-09 -9.65087672e-31] [-2.07233227e-09 1.08104566e-09 4.82543836e-31] [ 2.07233227e-09 -1.08104566e-09 4.82543836e-31] [ 2.07233227e-09 1.08104566e-09 0.00000000e+00] [-2.07233227e-09 -1.08104566e-09 -9.65087672e-31] [-2.07233227e-09 1.08104566e-09 0.00000000e+00] [ 2.07233227e-09 -1.08104566e-09 2.41271918e-31] [ 4.62408137e-11 3.66765634e-09 0.00000000e+00] [-4.62408137e-11 -3.66765634e-09 0.00000000e+00] [-4.62408137e-11 3.66765634e-09 -4.82543836e-31] [ 4.62408137e-11 -3.66765634e-09 2.41271918e-31] [ 4.62408137e-11 3.66765634e-09 0.00000000e+00] [-4.62408137e-11 -3.66765634e-09 0.00000000e+00] [-4.62408137e-11 3.66765634e-09 -5.42861815e-31] [ 4.62408137e-11 -3.66765634e-09 0.00000000e+00]] stress = [ 1.08164930e-10 -9.75595596e-11 1.57515390e-10 0.00000000e+00 0.00000000e+00 2.64919028e-47] energy per atom = -2.7473824749533526 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0