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 18:13:37 -169.126720 0.9260 BFGS: 1 18:13:37 -169.236016 0.7729 BFGS: 2 18:13:37 -169.516412 0.6852 BFGS: 3 18:13:37 -169.593470 0.6784 BFGS: 4 18:13:37 -169.635853 0.6698 BFGS: 5 18:13:37 -169.731765 0.6491 BFGS: 6 18:13:37 -169.825004 0.6274 BFGS: 7 18:13:37 -169.912979 0.6054 BFGS: 8 18:13:37 -169.995150 0.5833 BFGS: 9 18:13:37 -170.071744 0.5611 BFGS: 10 18:13:37 -170.143711 0.5388 BFGS: 11 18:13:37 -170.211589 0.5163 BFGS: 12 18:13:37 -170.275917 0.4937 BFGS: 13 18:13:37 -170.337142 0.4710 BFGS: 14 18:13:38 -170.395618 0.4483 BFGS: 15 18:13:38 -170.451621 0.4255 BFGS: 16 18:13:38 -170.505358 0.4027 BFGS: 17 18:13:38 -170.556912 0.3799 BFGS: 18 18:13:38 -170.606514 0.3571 BFGS: 19 18:13:38 -170.654183 0.3342 BFGS: 20 18:13:38 -170.699951 0.3179 BFGS: 21 18:13:38 -170.743823 0.3117 BFGS: 22 18:13:38 -170.785784 0.3033 BFGS: 23 18:13:38 -170.825802 0.2929 BFGS: 24 18:13:38 -170.863827 0.2833 BFGS: 25 18:13:38 -170.899795 0.2728 BFGS: 26 18:13:38 -170.933629 0.2608 BFGS: 27 18:13:38 -170.965235 0.2473 BFGS: 28 18:13:38 -170.994507 0.2322 BFGS: 29 18:13:38 -171.021320 0.2155 BFGS: 30 18:13:38 -171.045528 0.1968 BFGS: 31 18:13:38 -171.066960 0.1760 BFGS: 32 18:13:38 -171.085403 0.1526 BFGS: 33 18:13:38 -171.100498 0.1353 BFGS: 34 18:13:38 -171.112042 0.1141 BFGS: 35 18:13:38 -171.118566 0.0808 BFGS: 36 18:13:38 -171.121813 0.0555 BFGS: 37 18:13:38 -171.126803 0.0315 BFGS: 38 18:13:38 -171.128138 0.0263 BFGS: 39 18:13:38 -171.128546 0.0197 BFGS: 40 18:13:38 -171.128805 0.0153 BFGS: 41 18:13:38 -171.129341 0.0207 BFGS: 42 18:13:38 -171.129876 0.0285 BFGS: 43 18:13:38 -171.130222 0.0284 BFGS: 44 18:13:38 -171.130360 0.0233 BFGS: 45 18:13:38 -171.130462 0.0170 BFGS: 46 18:13:38 -171.130592 0.0108 BFGS: 47 18:13:38 -171.130704 0.0074 BFGS: 48 18:13:38 -171.130756 0.0052 BFGS: 49 18:13:38 -171.130773 0.0051 BFGS: 50 18:13:38 -171.130788 0.0040 BFGS: 51 18:13:39 -171.130810 0.0035 BFGS: 52 18:13:39 -171.130829 0.0031 BFGS: 53 18:13:39 -171.130839 0.0034 BFGS: 54 18:13:39 -171.130843 0.0035 BFGS: 55 18:13:39 -171.130847 0.0030 BFGS: 56 18:13:39 -171.130852 0.0019 BFGS: 57 18:13:39 -171.130856 0.0019 BFGS: 58 18:13:39 -171.130860 0.0022 BFGS: 59 18:13:39 -171.130863 0.0021 BFGS: 60 18:13:39 -171.130865 0.0015 BFGS: 61 18:13:39 -171.130866 0.0008 BFGS: 62 18:13:39 -171.130867 0.0007 BFGS: 63 18:13:39 -171.130867 0.0004 BFGS: 64 18:13:39 -171.130867 0.0002 BFGS: 65 18:13:39 -171.130867 0.0001 BFGS: 66 18:13:40 -171.130867 0.0001 BFGS: 67 18:13:40 -171.130867 0.0001 BFGS: 68 18:13:40 -171.130867 0.0000 BFGS: 69 18:13:40 -171.130867 0.0000 BFGS: 70 18:13:40 -171.130867 0.0000 BFGS: 71 18:13:40 -171.130867 0.0000 BFGS: 72 18:13:40 -171.130867 0.0000 BFGS: 73 18:13:40 -171.130867 0.0000 BFGS: 74 18:13:40 -171.130867 0.0000 BFGS: 75 18:13:40 -171.130867 0.0000 BFGS: 76 18:13:40 -171.130867 0.0000 BFGS: 77 18:13:40 -171.130867 0.0000 BFGS: 78 18:13:40 -171.130867 0.0000 BFGS: 79 18:13:40 -171.130867 0.0000 BFGS: 80 18:13:40 -171.130867 0.0000 BFGS: 81 18:13:40 -171.130867 0.0000 BFGS: 82 18:13:41 -171.130867 0.0000 BFGS: 83 18:13:41 -171.130867 0.0000 BFGS: 84 18:13:41 -171.130867 0.0000 BFGS: 85 18:13:41 -171.130867 0.0000 BFGS: 86 18:13:41 -171.130867 0.0000 BFGS: 87 18:13:41 -171.130867 0.0000 BFGS: 88 18:13:41 -171.130867 0.0000 BFGS: 89 18:13:41 -171.130867 0.0000 BFGS: 90 18:13:41 -171.130867 0.0000 BFGS: 91 18:13:41 -171.130867 0.0000 BFGS: 92 18:13:42 -171.130867 0.0000 BFGS: 93 18:13:42 -171.130867 0.0000 BFGS: 94 18:13:42 -171.130867 0.0000 BFGS: 95 18:13:42 -171.130867 0.0000 BFGS: 96 18:13:42 -171.130867 0.0000 BFGS: 97 18:13:42 -171.130867 0.0000 BFGS: 98 18:13:42 -171.130867 0.0000 BFGS: 99 18:13:42 -171.130867 0.0000 BFGS: 100 18:13:42 -171.130867 0.0000 BFGS: 101 18:13:42 -171.130867 0.0000 BFGS: 102 18:13:42 -171.130867 0.0000 BFGS: 103 18:13:42 -171.130867 0.0000 BFGS: 104 18:13:43 -171.130867 0.0000 BFGS: 105 18:13:43 -171.130867 0.0000 BFGS: 106 18:13:43 -171.130867 0.0000 BFGS: 107 18:13:43 -171.130867 0.0000 BFGS: 108 18:13:43 -171.130867 0.0000 BFGS: 109 18:13:43 -171.130867 0.0000 BFGS: 110 18:13:43 -171.130867 0.0000 BFGS: 111 18:13:43 -171.130867 0.0000 BFGS: 112 18:13:43 -171.130867 0.0000 BFGS: 113 18:13:43 -171.130867 0.0000 BFGS: 114 18:13:43 -171.130867 0.0000 BFGS: 115 18:13:43 -171.130867 0.0000 BFGS: 116 18:13:43 -171.130867 0.0000 BFGS: 117 18:13:43 -171.130867 0.0000 BFGS: 118 18:13:43 -171.130867 0.0000 BFGS: 119 18:13:43 -171.130867 0.0000 BFGS: 120 18:13:43 -171.130867 0.0000 BFGS: 121 18:13:43 -171.130867 0.0000 BFGS: 122 18:13:44 -171.130867 0.0000 BFGS: 123 18:13:44 -171.130867 0.0000 BFGS: 124 18:13:44 -171.130867 0.0000 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