element(s): ['Al', 'Cu'] AFLOW prototype label: A4B9_cP52_215_ei_3efgi Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7121', '0.12027485', '0.8306729', '0.32467611', '0.60540785', '0.35587781', '0.85443377', '0.80973715', '0.53486432', '0.3160954', '0.030944113'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0.12027485 0.12027485 0.12027485] [0.80973715 0.80973715 0.53486432] [0.8306729 0.8306729 0.8306729 ] [0.32467611 0.32467611 0.32467611] [0.60540785 0.60540785 0.60540785] [0.35587781 0. 0. ] [0.85443377 0.5 0.5 ] [0.3160954 0.3160954 0.03094411]] spacegroup = 215 cell = [[8.7121, 0, 0], [0, 8.7121, 0], [0, 0, 8.7121]] ========================================= Step Time Energy fmax BFGS: 0 15:38:09 -169.126720 0.925958 BFGS: 1 15:38:09 -169.236016 0.772868 BFGS: 2 15:38:09 -169.516412 0.685207 BFGS: 3 15:38:09 -169.593470 0.678422 BFGS: 4 15:38:09 -169.635853 0.669845 BFGS: 5 15:38:09 -169.731765 0.649120 BFGS: 6 15:38:09 -169.825004 0.627447 BFGS: 7 15:38:09 -169.912979 0.605430 BFGS: 8 15:38:09 -169.995150 0.583261 BFGS: 9 15:38:09 -170.071744 0.561139 BFGS: 10 15:38:09 -170.143711 0.538767 BFGS: 11 15:38:09 -170.211589 0.516286 BFGS: 12 15:38:09 -170.275917 0.493702 BFGS: 13 15:38:09 -170.337142 0.471031 BFGS: 14 15:38:09 -170.395618 0.448291 BFGS: 15 15:38:09 -170.451621 0.425503 BFGS: 16 15:38:09 -170.505358 0.402684 BFGS: 17 15:38:09 -170.556912 0.379910 BFGS: 18 15:38:09 -170.606514 0.357057 BFGS: 19 15:38:09 -170.654183 0.334198 BFGS: 20 15:38:09 -170.699951 0.317937 BFGS: 21 15:38:09 -170.743823 0.311662 BFGS: 22 15:38:09 -170.785784 0.303286 BFGS: 23 15:38:09 -170.825802 0.292912 BFGS: 24 15:38:09 -170.863827 0.283268 BFGS: 25 15:38:09 -170.899795 0.272810 BFGS: 26 15:38:09 -170.933629 0.260839 BFGS: 27 15:38:09 -170.965235 0.247334 BFGS: 28 15:38:09 -170.994507 0.232240 BFGS: 29 15:38:09 -171.021320 0.215458 BFGS: 30 15:38:09 -171.045528 0.196818 BFGS: 31 15:38:09 -171.066960 0.176039 BFGS: 32 15:38:09 -171.085403 0.152626 BFGS: 33 15:38:09 -171.100498 0.135295 BFGS: 34 15:38:09 -171.112042 0.114084 BFGS: 35 15:38:09 -171.118566 0.080761 BFGS: 36 15:38:09 -171.121813 0.055485 BFGS: 37 15:38:09 -171.126803 0.031510 BFGS: 38 15:38:09 -171.128138 0.026302 BFGS: 39 15:38:09 -171.128546 0.019732 BFGS: 40 15:38:10 -171.128805 0.015294 BFGS: 41 15:38:10 -171.129341 0.020726 BFGS: 42 15:38:10 -171.129876 0.028540 BFGS: 43 15:38:10 -171.130222 0.028417 BFGS: 44 15:38:10 -171.130360 0.023320 BFGS: 45 15:38:10 -171.130462 0.017008 BFGS: 46 15:38:10 -171.130592 0.010834 BFGS: 47 15:38:10 -171.130704 0.007351 BFGS: 48 15:38:10 -171.130756 0.005179 BFGS: 49 15:38:10 -171.130773 0.005070 BFGS: 50 15:38:10 -171.130788 0.003963 BFGS: 51 15:38:10 -171.130810 0.003503 BFGS: 52 15:38:10 -171.130829 0.003077 BFGS: 53 15:38:10 -171.130839 0.003383 BFGS: 54 15:38:10 -171.130843 0.003497 BFGS: 55 15:38:10 -171.130847 0.002988 BFGS: 56 15:38:10 -171.130852 0.001895 BFGS: 57 15:38:10 -171.130856 0.001929 BFGS: 58 15:38:10 -171.130860 0.002230 BFGS: 59 15:38:10 -171.130863 0.002051 BFGS: 60 15:38:10 -171.130865 0.001463 BFGS: 61 15:38:10 -171.130866 0.000780 BFGS: 62 15:38:10 -171.130867 0.000719 BFGS: 63 15:38:10 -171.130867 0.000412 BFGS: 64 15:38:10 -171.130867 0.000172 BFGS: 65 15:38:10 -171.130867 0.000140 BFGS: 66 15:38:10 -171.130867 0.000085 BFGS: 67 15:38:10 -171.130867 0.000081 BFGS: 68 15:38:10 -171.130867 0.000034 BFGS: 69 15:38:10 -171.130867 0.000019 BFGS: 70 15:38:10 -171.130867 0.000016 BFGS: 71 15:38:10 -171.130867 0.000010 BFGS: 72 15:38:10 -171.130867 0.000005 BFGS: 73 15:38:10 -171.130867 0.000002 BFGS: 74 15:38:10 -171.130867 0.000001 BFGS: 75 15:38:10 -171.130867 0.000000 BFGS: 76 15:38:10 -171.130867 0.000000 BFGS: 77 15:38:10 -171.130867 0.000000 BFGS: 78 15:38:10 -171.130867 0.000000 BFGS: 79 15:38:10 -171.130867 0.000000 BFGS: 80 15:38:10 -171.130867 0.000000 BFGS: 81 15:38:10 -171.130867 0.000000 BFGS: 82 15:38:10 -171.130867 0.000000 BFGS: 83 15:38:10 -171.130867 0.000000 BFGS: 84 15:38:10 -171.130867 0.000000 BFGS: 85 15:38:10 -171.130867 0.000000 BFGS: 86 15:38:10 -171.130867 0.000000 BFGS: 87 15:38:10 -171.130867 0.000000 BFGS: 88 15:38:10 -171.130867 0.000000 BFGS: 89 15:38:10 -171.130867 0.000000 BFGS: 90 15:38:10 -171.130867 0.000000 BFGS: 91 15:38:10 -171.130867 0.000000 BFGS: 92 15:38:10 -171.130867 0.000000 BFGS: 93 15:38:10 -171.130867 0.000000 BFGS: 94 15:38:10 -171.130867 0.000000 BFGS: 95 15:38:10 -171.130867 0.000000 BFGS: 96 15:38:10 -171.130867 0.000000 BFGS: 97 15:38:10 -171.130867 0.000000 BFGS: 98 15:38:10 -171.130867 0.000000 BFGS: 99 15:38:10 -171.130867 0.000000 BFGS: 100 15:38:10 -171.130867 0.000000 BFGS: 101 15:38:10 -171.130867 0.000000 BFGS: 102 15:38:10 -171.130867 0.000000 BFGS: 103 15:38:10 -171.130867 0.000000 BFGS: 104 15:38:10 -171.130867 0.000000 BFGS: 105 15:38:10 -171.130867 0.000000 BFGS: 106 15:38:10 -171.130867 0.000000 BFGS: 107 15:38:10 -171.130867 0.000000 BFGS: 108 15:38:11 -171.130867 0.000000 BFGS: 109 15:38:11 -171.130867 0.000000 BFGS: 110 15:38:11 -171.130867 0.000000 BFGS: 111 15:38:11 -171.130867 0.000000 BFGS: 112 15:38:11 -171.130867 0.000000 BFGS: 113 15:38:11 -171.130867 0.000000 BFGS: 114 15:38:11 -171.130867 0.000000 BFGS: 115 15:38:11 -171.130867 0.000000 BFGS: 116 15:38:11 -171.130867 0.000000 BFGS: 117 15:38:11 -171.130867 0.000000 BFGS: 118 15:38:11 -171.130867 0.000000 BFGS: 119 15:38:11 -171.130867 0.000000 BFGS: 120 15:38:11 -171.130867 0.000000 BFGS: 121 15:38:11 -171.130867 0.000000 BFGS: 122 15:38:11 -171.130867 0.000000 BFGS: 123 15:38:11 -171.130867 0.000000 BFGS: 124 15:38:11 -171.130867 0.000000 Minimization converged after 124 steps. Maximum force component: 8.621425484890552e-09 eV/Angstrom Maximum stress component: 7.076720685824875e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.11397078 0.11397078 0.11397078] [0.88602922 0.88602922 0.11397078] [0.88602922 0.11397078 0.88602922] [0.11397078 0.88602922 0.88602922] [0.81118832 0.81118832 0.53393148] [0.18881168 0.18881168 0.53393148] [0.18881168 0.81118832 0.46606852] [0.81118832 0.18881168 0.46606852] [0.53393148 0.81118832 0.81118832] [0.53393148 0.18881168 0.18881168] [0.46606852 0.18881168 0.81118832] [0.46606852 0.81118832 0.18881168] [0.81118832 0.53393148 0.81118832] [0.18881168 0.53393148 0.18881168] [0.81118832 0.46606852 0.18881168] [0.18881168 0.46606852 0.81118832] [0.82813482 0.82813482 0.82813482] [0.17186518 0.17186518 0.82813482] [0.17186518 0.82813482 0.17186518] [0.82813482 0.17186518 0.17186518] [0.33098295 0.33098295 0.33098295] [0.66901705 0.66901705 0.33098295] [0.66901705 0.33098295 0.66901705] [0.33098295 0.66901705 0.66901705] [0.59984112 0.59984112 0.59984112] [0.40015888 0.40015888 0.59984112] [0.40015888 0.59984112 0.40015888] [0.59984112 0.40015888 0.40015888] [0.3566284 0. 0. ] [0.6433716 0. 0. ] [0. 0.3566284 0. ] [0. 0.6433716 0. ] [0. 0. 0.3566284 ] [0. 0. 0.6433716 ] [0.85528414 0.5 0.5 ] [0.14471586 0.5 0.5 ] [0.5 0.85528414 0.5 ] [0.5 0.14471586 0.5 ] [0.5 0.5 0.85528414] [0.5 0.5 0.14471586] [0.31726014 0.31726014 0.0325201 ] [0.68273986 0.68273986 0.0325201 ] [0.68273986 0.31726014 0.9674799 ] [0.31726014 0.68273986 0.9674799 ] [0.0325201 0.31726014 0.31726014] [0.0325201 0.68273986 0.68273986] [0.9674799 0.68273986 0.31726014] [0.9674799 0.31726014 0.68273986] [0.31726014 0.0325201 0.31726014] [0.68273986 0.0325201 0.68273986] [0.31726014 0.9674799 0.68273986] [0.68273986 0.9674799 0.31726014]] cellpar = Cell([[8.97910031833136, -2.0810751220971398e-33, 4.495421119630508e-35], [-3.368274183245143e-32, 8.97910031833136, -1.767031610706819e-18], [-2.2260771854487045e-35, -1.7670316107068084e-18, 8.97910031833136]]) forces = [[ 1.76283838e-09 1.76283838e-09 1.76283838e-09] [-1.76283838e-09 -1.76283838e-09 1.76283838e-09] [-1.76283838e-09 1.76283838e-09 -1.76283838e-09] [ 1.76283838e-09 -1.76283838e-09 -1.76283838e-09] [-4.42729005e-09 -4.42729005e-09 -1.58455199e-09] [ 4.42729005e-09 4.42729005e-09 -1.58455199e-09] [ 4.42729005e-09 -4.42729005e-09 1.58455199e-09] [-4.42729005e-09 4.42729005e-09 1.58455199e-09] [-1.58455199e-09 -4.42729005e-09 -4.42729005e-09] [-1.58455199e-09 4.42729005e-09 4.42729005e-09] [ 1.58455199e-09 4.42729005e-09 -4.42729005e-09] [ 1.58455199e-09 -4.42729005e-09 4.42729005e-09] [-4.42729005e-09 -1.58455199e-09 -4.42729005e-09] [ 4.42729005e-09 -1.58455199e-09 4.42729005e-09] [-4.42729005e-09 1.58455199e-09 4.42729005e-09] [ 4.42729005e-09 1.58455199e-09 -4.42729005e-09] [ 2.42469330e-10 2.42469330e-10 2.42469330e-10] [-2.42469330e-10 -2.42469330e-10 2.42469330e-10] [-2.42469330e-10 2.42469330e-10 -2.42469330e-10] [ 2.42469330e-10 -2.42469330e-10 -2.42469330e-10] [ 5.42187546e-09 5.42187546e-09 5.42187546e-09] [-5.42187546e-09 -5.42187546e-09 5.42187546e-09] [-5.42187546e-09 5.42187546e-09 -5.42187546e-09] [ 5.42187546e-09 -5.42187546e-09 -5.42187546e-09] [-8.44680840e-11 -8.44680840e-11 -8.44680840e-11] [ 8.44680840e-11 8.44680840e-11 -8.44680840e-11] [ 8.44680840e-11 -8.44680840e-11 8.44680840e-11] [-8.44680840e-11 8.44680840e-11 8.44680840e-11] [ 6.02657942e-09 -1.39677296e-42 3.01723017e-44] [-6.02657942e-09 5.53379782e-32 3.68919854e-32] [-2.26071334e-41 6.02657942e-09 -1.18599369e-27] [ 1.84459927e-32 -6.02657942e-09 1.18600292e-27] [-1.49409523e-44 -1.18599139e-27 6.02657942e-09] [ 7.37839709e-32 1.18600983e-27 -6.02657942e-09] [ 8.62142548e-09 -7.37839709e-32 1.10675956e-31] [-8.62142548e-09 5.53379782e-32 -3.68919854e-32] [ 1.47567942e-31 8.62142548e-09 -1.69662496e-27] [ 3.23410184e-41 -8.62142548e-09 1.69664341e-27] [-3.68919854e-32 -1.69660652e-27 8.62142548e-09] [ 5.99494763e-32 1.69664341e-27 -8.62142548e-09] [-1.85838745e-09 -1.85838745e-09 -4.98375475e-09] [ 1.85838745e-09 1.85838745e-09 -4.98375475e-09] [ 1.85838745e-09 -1.85838745e-09 4.98375475e-09] [-1.85838745e-09 1.85838745e-09 4.98375475e-09] [-4.98375475e-09 -1.85838745e-09 -1.85838745e-09] [-4.98375475e-09 1.85838745e-09 1.85838745e-09] [ 4.98375475e-09 1.85838745e-09 -1.85838745e-09] [ 4.98375475e-09 -1.85838745e-09 1.85838745e-09] [-1.85838745e-09 -4.98375475e-09 -1.85838745e-09] [ 1.85838745e-09 -4.98375475e-09 1.85838745e-09] [-1.85838745e-09 4.98375475e-09 1.85838745e-09] [ 1.85838745e-09 4.98375475e-09 -1.85838745e-09]] stress = [ 7.07672069e-12 7.07672069e-12 7.07672069e-12 1.22681076e-31 -8.83620467e-63 -5.39920928e-61] energy per atom = -3.2909782201883653 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0