element(s): ['Ge'] AFLOW prototype label: A_tP12_96_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0055', '1.1783199', '0.088509566', '0.1717905', '0.37026802', '0.25483325'] model name: EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.08850957 0.08850957 0. ] [0.1717905 0.37026802 0.25483325]] spacegroup = 96 cell = [[6.0055, 0, 0], [0, 6.0055, 0], [0, 0, 7.0764]] ========================================= Step Time Energy fmax BFGS: 0 17:26:31 -58.694670 2.8596 BFGS: 1 17:26:31 -59.181656 2.7206 BFGS: 2 17:26:31 -59.742037 2.5454 BFGS: 3 17:26:31 -60.263486 2.3656 BFGS: 4 17:26:31 -60.745625 2.1833 BFGS: 5 17:26:31 -61.189071 2.0031 BFGS: 6 17:26:31 -61.595054 1.8257 BFGS: 7 17:26:31 -61.964831 1.6556 BFGS: 8 17:26:31 -62.299804 1.4938 BFGS: 9 17:26:31 -62.601280 1.3397 BFGS: 10 17:26:31 -62.870432 1.1929 BFGS: 11 17:26:31 -63.108223 1.0524 BFGS: 12 17:26:31 -63.315337 0.9171 BFGS: 13 17:26:31 -63.496618 0.7667 BFGS: 14 17:26:31 -63.764636 2.0478 BFGS: 15 17:26:31 -65.274588 5.2658 BFGS: 16 17:26:31 -67.178540 3.5985 BFGS: 17 17:26:31 -68.505056 2.7292 BFGS: 18 17:26:31 -69.701133 2.5754 BFGS: 19 17:26:31 -70.507929 1.9228 BFGS: 20 17:26:31 -71.000261 2.2539 BFGS: 21 17:26:31 -71.468859 2.3405 BFGS: 22 17:26:31 -71.909167 2.2787 BFGS: 23 17:26:31 -72.249508 2.0368 BFGS: 24 17:26:31 -72.429618 1.6545 BFGS: 25 17:26:31 -72.582666 1.3367 BFGS: 26 17:26:31 -72.753837 1.1105 BFGS: 27 17:26:31 -72.916132 0.9501 BFGS: 28 17:26:31 -73.048185 0.8290 BFGS: 29 17:26:31 -73.148220 0.7325 BFGS: 30 17:26:31 -73.223054 0.8015 BFGS: 31 17:26:31 -73.280565 0.9468 BFGS: 32 17:26:31 -73.327312 1.0557 BFGS: 33 17:26:31 -73.367962 1.1317 BFGS: 34 17:26:31 -73.405410 1.1799 BFGS: 35 17:26:31 -73.441242 1.2057 BFGS: 36 17:26:31 -73.476227 1.2140 BFGS: 37 17:26:31 -73.510683 1.2089 BFGS: 38 17:26:31 -73.544711 1.1936 BFGS: 39 17:26:31 -73.578327 1.1703 BFGS: 40 17:26:31 -73.611546 1.1405 BFGS: 41 17:26:31 -73.644419 1.1051 BFGS: 42 17:26:31 -73.677194 1.0700 BFGS: 43 17:26:31 -73.720683 1.2490 BFGS: 44 17:26:31 -74.062064 2.7449 BFGS: 45 17:26:31 -75.453400 6.3634 BFGS: 46 17:26:31 -78.117355 5.5546 BFGS: 47 17:26:31 -79.607162 2.8385 BFGS: 48 17:26:31 -80.235614 2.4883 BFGS: 49 17:26:31 -80.531796 2.4253 BFGS: 50 17:26:31 -80.745868 2.2721 BFGS: 51 17:26:31 -80.914761 2.0803 BFGS: 52 17:26:31 -81.048838 1.8762 BFGS: 53 17:26:31 -81.154852 1.6794 BFGS: 54 17:26:31 -81.240384 1.5034 BFGS: 55 17:26:31 -81.313092 1.3534 BFGS: 56 17:26:31 -81.378956 1.2274 BFGS: 57 17:26:31 -81.441649 1.1198 BFGS: 58 17:26:31 -81.503027 1.0248 BFGS: 59 17:26:31 -81.563845 0.9379 BFGS: 60 17:26:31 -81.624292 0.8561 BFGS: 61 17:26:31 -81.684288 0.7777 BFGS: 62 17:26:31 -81.743665 0.7019 BFGS: 63 17:26:31 -81.802253 0.6284 BFGS: 64 17:26:31 -81.859919 0.6182 BFGS: 65 17:26:31 -81.916558 0.6364 BFGS: 66 17:26:31 -81.972074 0.6501 BFGS: 67 17:26:31 -82.026346 0.6585 BFGS: 68 17:26:31 -82.079201 0.6604 BFGS: 69 17:26:31 -82.130393 0.6547 BFGS: 70 17:26:31 -82.179589 0.6399 BFGS: 71 17:26:31 -82.226359 0.6143 BFGS: 72 17:26:31 -82.270168 0.5759 BFGS: 73 17:26:31 -82.310365 0.5219 BFGS: 74 17:26:31 -82.346151 0.4476 BFGS: 75 17:26:31 -82.376493 0.3435 BFGS: 76 17:26:31 -82.399535 0.3681 BFGS: 77 17:26:31 -82.408404 0.2415 BFGS: 78 17:26:31 -82.417392 0.1938 BFGS: 79 17:26:31 -82.419416 0.1984 BFGS: 80 17:26:31 -82.421138 0.1286 BFGS: 81 17:26:31 -82.421835 0.0557 BFGS: 82 17:26:31 -82.422003 0.0104 BFGS: 83 17:26:31 -82.422016 0.0069 BFGS: 84 17:26:31 -82.422020 0.0062 BFGS: 85 17:26:31 -82.422029 0.0053 BFGS: 86 17:26:31 -82.422037 0.0064 BFGS: 87 17:26:31 -82.422044 0.0065 BFGS: 88 17:26:31 -82.422051 0.0075 BFGS: 89 17:26:31 -82.422062 0.0079 BFGS: 90 17:26:31 -82.422086 0.0085 BFGS: 91 17:26:31 -82.422128 0.0085 BFGS: 92 17:26:31 -82.422176 0.0071 BFGS: 93 17:26:31 -82.422204 0.0040 BFGS: 94 17:26:31 -82.422210 0.0011 BFGS: 95 17:26:31 -82.422210 0.0001 BFGS: 96 17:26:31 -82.422210 0.0000 BFGS: 97 17:26:31 -82.422210 0.0000 BFGS: 98 17:26:31 -82.422210 0.0000 BFGS: 99 17:26:31 -82.422210 0.0000 BFGS: 100 17:26:31 -82.422210 0.0000 Minimization converged after 100 steps. Maximum force component: 7.816042566204802e-09 eV/Angstrom Maximum stress component: 1.390257970054495e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[1.90103514e-01 1.90103514e-01 1.64580437e-32] [8.09896486e-01 8.09896486e-01 5.00000000e-01] [3.09896486e-01 6.90103514e-01 7.50000000e-01] [6.90103514e-01 3.09896486e-01 2.50000000e-01] [1.90211108e-01 3.15018753e-01 3.33504023e-01] [8.09788892e-01 6.84981247e-01 8.33504023e-01] [1.84981247e-01 6.90211108e-01 8.35040226e-02] [8.15018753e-01 3.09788892e-01 5.83504023e-01] [3.09788892e-01 8.15018753e-01 4.16495977e-01] [6.90211108e-01 1.84981247e-01 9.16495977e-01] [3.15018753e-01 1.90211108e-01 6.66495977e-01] [6.84981247e-01 8.09788892e-01 1.66495977e-01]] cellpar = Cell([[5.9409510212728565, 5.24366293031884e-35, 2.6741741739335e-36], [-2.424542490253731e-35, 5.940951021272856, 7.515481026702861e-18], [1.0484239078008318e-35, 7.287705472609973e-18, 8.916968780470098]]) forces = [[ 6.10316046e-09 6.10316046e-09 7.71980155e-27] [-6.10316046e-09 -6.10316046e-09 -7.72068083e-27] [-6.10316046e-09 6.10316046e-09 7.71980155e-27] [ 6.10316046e-09 -6.10316046e-09 -7.72145020e-27] [-7.81604257e-09 5.24246698e-10 -3.28875399e-11] [ 7.81604257e-09 -5.24246698e-10 -3.28875399e-11] [-5.24246698e-10 -7.81604257e-09 -3.28875399e-11] [ 5.24246698e-10 7.81604257e-09 -3.28875399e-11] [ 7.81604257e-09 5.24246698e-10 3.28875399e-11] [-7.81604257e-09 -5.24246698e-10 3.28875399e-11] [ 5.24246698e-10 -7.81604257e-09 3.28875399e-11] [-5.24246698e-10 7.81604257e-09 3.28875399e-11]] stress = [-1.39025797e-10 -1.39025797e-10 -2.68230589e-11 6.61839755e-27 9.24135616e-47 -8.33072827e-62] energy per atom = -6.868517490663751 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0