element(s): ['Cu', 'Zr'] AFLOW prototype label: A10B7_oC68_64_f2g_adef Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.7444', '0.73436961', '0.73651957', '0.69042391', '0.229515', '0.39415928', '0.10062714', '0.1897724', '0.30366306', '0.35551463', '0.47559269', '0.20499853', '0.14478864', '0.20513907', '0.0081344611'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0.39415928 0.10062714] [0.85551463 0.97559269 0.20499853] [0.64478864 0.70513907 0.00813446] [0. 0. 0. ] [0.69042391 0. 0. ] [0.25 0.229515 0.25 ] [0. 0.1897724 0.30366306]] spacegroup = 64 cell = [[12.7444, 0, 0], [0, 9.3591, 0], [0, 0, 9.3865]] ========================================= Step Time Energy fmax BFGS: 0 12:35:21 -1089.831723 44.2594 BFGS: 1 12:35:21 -1103.889383 42.3210 BFGS: 2 12:35:21 -1113.368967 40.6586 BFGS: 3 12:35:22 -1121.442351 39.5114 BFGS: 4 12:35:22 -1129.015519 38.5957 BFGS: 5 12:35:22 -1136.441168 37.4856 BFGS: 6 12:35:22 -1143.650542 36.5411 BFGS: 7 12:35:22 -1150.683258 35.6102 BFGS: 8 12:35:22 -1157.499218 34.8488 BFGS: 9 12:35:22 -1164.169674 33.9279 BFGS: 10 12:35:22 -1170.651596 33.0468 BFGS: 11 12:35:22 -1176.850976 32.3164 BFGS: 12 12:35:22 -1182.829974 31.5202 BFGS: 13 12:35:22 -1188.540094 30.7481 BFGS: 14 12:35:22 -1193.915383 30.1027 BFGS: 15 12:35:22 -1199.142833 29.3379 BFGS: 16 12:35:22 -1204.054303 28.6978 BFGS: 17 12:35:22 -1208.732325 28.0395 BFGS: 18 12:35:22 -1213.170516 27.4159 BFGS: 19 12:35:22 -1217.398537 26.8285 BFGS: 20 12:35:22 -1221.434065 26.2657 BFGS: 21 12:35:22 -1225.293327 25.7178 BFGS: 22 12:35:22 -1228.992668 25.1768 BFGS: 23 12:35:22 -1232.547556 24.6480 BFGS: 24 12:35:22 -1235.971093 24.1271 BFGS: 25 12:35:23 -1239.273204 23.6152 BFGS: 26 12:35:23 -1242.463437 23.1200 BFGS: 27 12:35:23 -1245.551497 22.6316 BFGS: 28 12:35:23 -1248.540164 22.1483 BFGS: 29 12:35:23 -1251.434568 21.6682 BFGS: 30 12:35:23 -1254.241512 21.1952 BFGS: 31 12:35:23 -1256.966659 20.7301 BFGS: 32 12:35:23 -1259.611260 20.2745 BFGS: 33 12:35:23 -1262.178251 19.8212 BFGS: 34 12:35:23 -1264.671245 19.3756 BFGS: 35 12:35:23 -1267.092786 18.9366 BFGS: 36 12:35:23 -1269.444723 18.5024 BFGS: 37 12:35:23 -1271.730309 18.0733 BFGS: 38 12:35:23 -1273.952071 17.6525 BFGS: 39 12:35:23 -1276.110136 17.2348 BFGS: 40 12:35:23 -1278.206909 16.8227 BFGS: 41 12:35:23 -1280.244077 16.4172 BFGS: 42 12:35:23 -1282.222841 16.0183 BFGS: 43 12:35:23 -1284.143908 15.6215 BFGS: 44 12:35:23 -1286.010077 15.2306 BFGS: 45 12:35:23 -1287.822571 14.8454 BFGS: 46 12:35:23 -1289.582199 14.4632 BFGS: 47 12:35:23 -1291.290918 14.0851 BFGS: 48 12:35:23 -1292.949555 13.7117 BFGS: 49 12:35:23 -1294.559009 13.3496 BFGS: 50 12:35:23 -1296.117940 12.9846 BFGS: 51 12:35:24 -1297.630549 12.6267 BFGS: 52 12:35:24 -1299.096527 12.2703 BFGS: 53 12:35:24 -1300.517633 11.9180 BFGS: 54 12:35:24 -1301.894136 11.5693 BFGS: 55 12:35:24 -1303.227080 11.2252 BFGS: 56 12:35:24 -1304.518338 10.8843 BFGS: 57 12:35:24 -1305.767611 10.5478 BFGS: 58 12:35:24 -1306.975518 10.2174 BFGS: 59 12:35:24 -1308.141605 9.8886 BFGS: 60 12:35:24 -1309.267701 9.5622 BFGS: 61 12:35:24 -1310.354351 9.2418 BFGS: 62 12:35:24 -1311.402028 8.9240 BFGS: 63 12:35:24 -1312.411133 8.6082 BFGS: 64 12:35:24 -1313.382440 8.2958 BFGS: 65 12:35:24 -1314.316530 7.9866 BFGS: 66 12:35:25 -1315.213940 7.6812 BFGS: 67 12:35:25 -1316.075373 7.3800 BFGS: 68 12:35:25 -1316.901205 7.0804 BFGS: 69 12:35:25 -1317.691933 6.7841 BFGS: 70 12:35:25 -1318.448023 6.4909 BFGS: 71 12:35:25 -1319.170047 6.2020 BFGS: 72 12:35:25 -1319.858639 5.9150 BFGS: 73 12:35:25 -1320.514088 5.6306 BFGS: 74 12:35:25 -1321.136901 5.3496 BFGS: 75 12:35:25 -1321.727522 5.0726 BFGS: 76 12:35:25 -1322.286195 4.7971 BFGS: 77 12:35:25 -1322.813451 4.5248 BFGS: 78 12:35:25 -1323.310078 4.2577 BFGS: 79 12:35:25 -1323.775845 3.9930 BFGS: 80 12:35:25 -1324.211032 3.7287 BFGS: 81 12:35:25 -1324.616229 3.4671 BFGS: 82 12:35:26 -1324.991878 3.2083 BFGS: 83 12:35:26 -1325.338354 2.9521 BFGS: 84 12:35:26 -1325.656150 2.6986 BFGS: 85 12:35:26 -1325.945677 2.4498 BFGS: 86 12:35:26 -1326.206865 2.2037 BFGS: 87 12:35:26 -1326.440140 1.9609 BFGS: 88 12:35:26 -1326.645755 1.7176 BFGS: 89 12:35:26 -1326.824145 1.4767 BFGS: 90 12:35:26 -1326.975774 1.2424 BFGS: 91 12:35:26 -1327.101004 1.0060 BFGS: 92 12:35:26 -1327.200015 0.7744 BFGS: 93 12:35:26 -1327.273159 0.5426 BFGS: 94 12:35:26 -1327.320680 0.3202 BFGS: 95 12:35:26 -1327.342778 0.1250 BFGS: 96 12:35:26 -1327.344579 0.0517 BFGS: 97 12:35:26 -1327.344618 0.0489 BFGS: 98 12:35:27 -1327.345027 0.0185 BFGS: 99 12:35:27 -1327.345117 0.0163 BFGS: 100 12:35:27 -1327.345194 0.0165 BFGS: 101 12:35:27 -1327.345249 0.0145 BFGS: 102 12:35:27 -1327.345291 0.0086 BFGS: 103 12:35:27 -1327.345315 0.0064 BFGS: 104 12:35:27 -1327.345327 0.0049 BFGS: 105 12:35:27 -1327.345332 0.0048 BFGS: 106 12:35:27 -1327.345335 0.0049 BFGS: 107 12:35:27 -1327.345337 0.0051 BFGS: 108 12:35:27 -1327.345339 0.0047 BFGS: 109 12:35:27 -1327.345342 0.0033 BFGS: 110 12:35:28 -1327.345343 0.0018 BFGS: 111 12:35:28 -1327.345344 0.0015 BFGS: 112 12:35:28 -1327.345345 0.0009 BFGS: 113 12:35:28 -1327.345345 0.0005 BFGS: 114 12:35:28 -1327.345345 0.0003 BFGS: 115 12:35:28 -1327.345345 0.0001 BFGS: 116 12:35:28 -1327.345345 0.0000 BFGS: 117 12:35:28 -1327.345345 0.0000 BFGS: 118 12:35:28 -1327.345345 0.0000 BFGS: 119 12:35:28 -1327.345345 0.0000 BFGS: 120 12:35:28 -1327.345345 0.0000 BFGS: 121 12:35:28 -1327.345345 0.0000 BFGS: 122 12:35:28 -1327.345345 0.0000 BFGS: 123 12:35:28 -1327.345345 0.0000 BFGS: 124 12:35:28 -1327.345345 0.0000 BFGS: 125 12:35:29 -1327.345345 0.0000 BFGS: 126 12:35:29 -1327.345345 0.0000 BFGS: 127 12:35:29 -1327.345345 0.0000 BFGS: 128 12:35:29 -1327.345345 0.0000 Minimization converged after 128 steps. Maximum force component: 6.9673214042105134e-09 eV/Angstrom Maximum stress component: 7.560445943885283e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[3.10941441e-33 4.04815493e-01 8.13493075e-02] [4.71026881e-33 9.51845066e-02 5.81349308e-01] [0.00000000e+00 9.04815493e-01 4.18650692e-01] [0.00000000e+00 5.95184507e-01 9.18650692e-01] [5.00000000e-01 9.04815493e-01 8.13493075e-02] [5.00000000e-01 5.95184507e-01 5.81349308e-01] [5.00000000e-01 4.04815493e-01 4.18650692e-01] [5.00000000e-01 9.51845066e-02 9.18650692e-01] [8.68454457e-01 9.54234076e-01 2.28675703e-01] [1.31545543e-01 5.45765924e-01 7.28675703e-01] [1.31545543e-01 4.54234076e-01 2.71324297e-01] [8.68454457e-01 4.57659243e-02 7.71324297e-01] [3.68454457e-01 4.54234076e-01 2.28675703e-01] [6.31545543e-01 4.57659243e-02 7.28675703e-01] [6.31545543e-01 9.54234076e-01 2.71324297e-01] [3.68454457e-01 5.45765924e-01 7.71324297e-01] [1.31545543e-01 4.57659243e-02 7.71324297e-01] [8.68454457e-01 4.54234076e-01 2.71324297e-01] [8.68454457e-01 5.45765924e-01 7.28675703e-01] [1.31545543e-01 9.54234076e-01 2.28675703e-01] [6.31545543e-01 5.45765924e-01 7.71324297e-01] [3.68454457e-01 9.54234076e-01 2.71324297e-01] [3.68454457e-01 4.57659243e-02 7.28675703e-01] [6.31545543e-01 4.54234076e-01 2.28675703e-01] [6.34417682e-01 7.28242130e-01 3.95956145e-03] [3.65582318e-01 7.71757870e-01 5.03959561e-01] [3.65582318e-01 2.28242130e-01 4.96040439e-01] [6.34417682e-01 2.71757870e-01 9.96040439e-01] [1.34417682e-01 2.28242130e-01 3.95956145e-03] [8.65582318e-01 2.71757870e-01 5.03959561e-01] [8.65582318e-01 7.28242130e-01 4.96040439e-01] [1.34417682e-01 7.71757870e-01 9.96040439e-01] [3.65582318e-01 2.71757870e-01 9.96040439e-01] [6.34417682e-01 2.28242130e-01 4.96040439e-01] [6.34417682e-01 7.71757870e-01 5.03959561e-01] [3.65582318e-01 7.28242130e-01 3.95956145e-03] [8.65582318e-01 7.71757870e-01 9.96040439e-01] [1.34417682e-01 7.28242130e-01 4.96040439e-01] [1.34417682e-01 2.71757870e-01 5.03959561e-01] [8.65582318e-01 2.28242130e-01 3.95956145e-03] [0.00000000e+00 9.48999818e-17 1.00000000e+00] [5.11573133e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 9.48999818e-17 5.00000000e-01] [7.17237356e-01 9.48999818e-17 1.00000000e+00] [2.82762644e-01 5.00000000e-01 5.00000000e-01] [2.17237356e-01 5.00000000e-01 1.00000000e+00] [7.82762644e-01 9.48999818e-17 5.00000000e-01] [2.82762644e-01 9.48999818e-17 1.00000000e+00] [7.17237356e-01 5.00000000e-01 5.00000000e-01] [7.82762644e-01 5.00000000e-01 1.00000000e+00] [2.17237356e-01 9.48999818e-17 5.00000000e-01] [2.50000000e-01 2.13438238e-01 2.50000000e-01] [7.50000000e-01 2.86561762e-01 7.50000000e-01] [7.50000000e-01 7.13438238e-01 2.50000000e-01] [2.50000000e-01 7.86561762e-01 7.50000000e-01] [7.50000000e-01 7.86561762e-01 7.50000000e-01] [2.50000000e-01 7.13438238e-01 2.50000000e-01] [2.50000000e-01 2.86561762e-01 7.50000000e-01] [7.50000000e-01 2.13438238e-01 2.50000000e-01] [0.00000000e+00 1.90709473e-01 2.83838155e-01] [0.00000000e+00 3.09290527e-01 7.83838155e-01] [2.16813981e-33 6.90709473e-01 2.16161845e-01] [1.52192109e-33 8.09290527e-01 7.16161845e-01] [5.00000000e-01 6.90709473e-01 2.83838155e-01] [5.00000000e-01 8.09290527e-01 7.83838155e-01] [5.00000000e-01 1.90709473e-01 2.16161845e-01] [5.00000000e-01 3.09290527e-01 7.16161845e-01]] cellpar = Cell([[13.061498630901227, 1.6908101189720515e-36, 0.0], [-1.3598968582028538e-36, 10.013575371584006, 0.0], [0.0, 0.0, 9.94807168324711]]) forces = [[ 1.47783497e-47 -1.08820105e-10 1.02343254e-09] [-1.47783497e-47 1.08820105e-10 1.02343254e-09] [ 1.47783497e-47 -1.08820105e-10 -1.02343254e-09] [-1.47783497e-47 1.08820105e-10 -1.02343254e-09] [-3.21990801e-31 -1.08820105e-10 1.02343254e-09] [-3.21990801e-31 1.08820105e-10 1.02343254e-09] [ 3.21990801e-31 -1.08820105e-10 -1.02343254e-09] [ 3.11928589e-31 1.08820105e-10 -1.02343254e-09] [-1.93484381e-09 -2.58696581e-09 9.35671335e-10] [ 1.93484381e-09 2.58696581e-09 9.35671335e-10] [ 1.93484381e-09 -2.58696581e-09 -9.35671335e-10] [-1.93484381e-09 2.58696581e-09 -9.35671335e-10] [-1.93484381e-09 -2.58696581e-09 9.35671335e-10] [ 1.93484381e-09 2.58696581e-09 9.35671335e-10] [ 1.93484381e-09 -2.58696581e-09 -9.35671335e-10] [-1.93484381e-09 2.58696581e-09 -9.35671335e-10] [ 1.93484381e-09 2.58696581e-09 -9.35671335e-10] [-1.93484381e-09 -2.58696581e-09 -9.35671335e-10] [-1.93484381e-09 2.58696581e-09 9.35671335e-10] [ 1.93484381e-09 -2.58696581e-09 9.35671335e-10] [ 1.93484381e-09 2.58696581e-09 -9.35671335e-10] [-1.93484381e-09 -2.58696581e-09 -9.35671335e-10] [-1.93484381e-09 2.58696581e-09 9.35671335e-10] [ 1.93484381e-09 -2.58696581e-09 9.35671335e-10] [-2.96131331e-09 8.07244339e-11 -2.60459865e-09] [ 2.96131331e-09 -8.07244339e-11 -2.60459865e-09] [ 2.96131331e-09 8.07244339e-11 2.60459865e-09] [-2.96131331e-09 -8.07244339e-11 2.60459865e-09] [-2.96131331e-09 8.07244339e-11 -2.60459865e-09] [ 2.96131331e-09 -8.07244339e-11 -2.60459865e-09] [ 2.96131331e-09 8.07244339e-11 2.60459865e-09] [-2.96131331e-09 -8.07244339e-11 2.60459865e-09] [ 2.96131331e-09 -8.07244339e-11 2.60459865e-09] [-2.96131331e-09 8.07244339e-11 2.60459865e-09] [-2.96131331e-09 -8.07244339e-11 -2.60459865e-09] [ 2.96131331e-09 8.07244339e-11 -2.60459865e-09] [ 2.96131331e-09 -8.07244339e-11 2.60459865e-09] [-2.96131331e-09 8.07244339e-11 2.60459865e-09] [-2.96131331e-09 -8.07244339e-11 -2.60459865e-09] [ 2.96131331e-09 8.07244339e-11 -2.60459865e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.60086788e-09 -4.66132104e-46 0.00000000e+00] [ 3.60086788e-09 4.66132104e-46 0.00000000e+00] [-3.60086788e-09 -4.66132104e-46 0.00000000e+00] [ 3.60086788e-09 4.66132104e-46 0.00000000e+00] [ 3.60086788e-09 4.66132104e-46 0.00000000e+00] [-3.60086788e-09 -4.66132104e-46 0.00000000e+00] [ 3.60086788e-09 4.66132104e-46 0.00000000e+00] [-3.60086788e-09 -4.66132104e-46 0.00000000e+00] [-6.43981602e-31 6.96732140e-09 -4.90477802e-31] [ 9.46199348e-46 -6.96732140e-09 0.00000000e+00] [-9.46199348e-46 6.96732140e-09 0.00000000e+00] [ 1.28796320e-30 -6.96732140e-09 0.00000000e+00] [ 9.46199348e-46 -6.96732140e-09 4.90477802e-31] [-9.46199348e-46 6.96732140e-09 0.00000000e+00] [ 9.46199348e-46 -6.96732140e-09 0.00000000e+00] [-9.46199348e-46 6.96732140e-09 0.00000000e+00] [-2.17091712e-46 1.59855081e-09 6.02134538e-11] [ 2.17091712e-46 -1.59855081e-09 6.02134538e-11] [-2.17091712e-46 1.59855081e-09 -6.02134538e-11] [ 2.17091712e-46 -1.59855081e-09 -6.02134538e-11] [-2.17091712e-46 1.59855081e-09 6.02134538e-11] [ 2.17091712e-46 -1.59855081e-09 6.02134538e-11] [-2.17091712e-46 1.59855081e-09 -6.02134538e-11] [ 2.17091712e-46 -1.59855081e-09 -6.02134538e-11]] stress = [ 2.99699916e-11 7.56044594e-11 -3.15101085e-11 0.00000000e+00 0.00000000e+00 1.88481303e-34] energy per atom = -19.519784491465867 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0