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 09:50:02 -58.694670 2.859608 BFGS: 1 09:50:02 -59.181656 2.720622 BFGS: 2 09:50:02 -59.742037 2.545392 BFGS: 3 09:50:02 -60.263486 2.365572 BFGS: 4 09:50:02 -60.745625 2.183286 BFGS: 5 09:50:02 -61.189071 2.003071 BFGS: 6 09:50:02 -61.595054 1.825704 BFGS: 7 09:50:02 -61.964831 1.655636 BFGS: 8 09:50:02 -62.299804 1.493769 BFGS: 9 09:50:02 -62.601280 1.339729 BFGS: 10 09:50:03 -62.870432 1.192904 BFGS: 11 09:50:03 -63.108223 1.052423 BFGS: 12 09:50:03 -63.315337 0.917120 BFGS: 13 09:50:03 -63.496618 0.766719 BFGS: 14 09:50:03 -63.764636 2.047772 BFGS: 15 09:50:03 -65.274588 5.265846 BFGS: 16 09:50:03 -67.178540 3.598502 BFGS: 17 09:50:03 -68.505056 2.729230 BFGS: 18 09:50:03 -69.701133 2.575367 BFGS: 19 09:50:03 -70.507929 1.922802 BFGS: 20 09:50:03 -71.000261 2.253922 BFGS: 21 09:50:03 -71.468859 2.340473 BFGS: 22 09:50:03 -71.909167 2.278668 BFGS: 23 09:50:03 -72.249508 2.036822 BFGS: 24 09:50:04 -72.429618 1.654500 BFGS: 25 09:50:04 -72.582666 1.336742 BFGS: 26 09:50:04 -72.753837 1.110471 BFGS: 27 09:50:04 -72.916132 0.950091 BFGS: 28 09:50:04 -73.048185 0.828964 BFGS: 29 09:50:04 -73.148220 0.732450 BFGS: 30 09:50:04 -73.223054 0.801486 BFGS: 31 09:50:04 -73.280565 0.946781 BFGS: 32 09:50:04 -73.327312 1.055665 BFGS: 33 09:50:04 -73.367962 1.131697 BFGS: 34 09:50:04 -73.405410 1.179913 BFGS: 35 09:50:04 -73.441242 1.205715 BFGS: 36 09:50:04 -73.476227 1.214031 BFGS: 37 09:50:04 -73.510683 1.208939 BFGS: 38 09:50:04 -73.544711 1.193595 BFGS: 39 09:50:04 -73.578327 1.170279 BFGS: 40 09:50:04 -73.611546 1.140491 BFGS: 41 09:50:04 -73.644419 1.105085 BFGS: 42 09:50:05 -73.677194 1.070014 BFGS: 43 09:50:05 -73.720683 1.249020 BFGS: 44 09:50:05 -74.062064 2.744900 BFGS: 45 09:50:05 -75.453400 6.363427 BFGS: 46 09:50:05 -78.117355 5.554579 BFGS: 47 09:50:05 -79.607162 2.838505 BFGS: 48 09:50:05 -80.235614 2.488302 BFGS: 49 09:50:05 -80.531796 2.425279 BFGS: 50 09:50:05 -80.745868 2.272069 BFGS: 51 09:50:05 -80.914761 2.080297 BFGS: 52 09:50:05 -81.048838 1.876230 BFGS: 53 09:50:05 -81.154852 1.679438 BFGS: 54 09:50:05 -81.240384 1.503385 BFGS: 55 09:50:05 -81.313092 1.353355 BFGS: 56 09:50:05 -81.378956 1.227350 BFGS: 57 09:50:05 -81.441649 1.119789 BFGS: 58 09:50:05 -81.503027 1.024837 BFGS: 59 09:50:05 -81.563845 0.937948 BFGS: 60 09:50:05 -81.624292 0.856141 BFGS: 61 09:50:05 -81.684288 0.777738 BFGS: 62 09:50:06 -81.743665 0.701933 BFGS: 63 09:50:06 -81.802253 0.628352 BFGS: 64 09:50:06 -81.859919 0.618243 BFGS: 65 09:50:06 -81.916558 0.636356 BFGS: 66 09:50:06 -81.972074 0.650076 BFGS: 67 09:50:06 -82.026346 0.658474 BFGS: 68 09:50:06 -82.079201 0.660434 BFGS: 69 09:50:06 -82.130393 0.654698 BFGS: 70 09:50:06 -82.179589 0.639855 BFGS: 71 09:50:06 -82.226359 0.614269 BFGS: 72 09:50:06 -82.270168 0.575891 BFGS: 73 09:50:06 -82.310365 0.521866 BFGS: 74 09:50:06 -82.346151 0.447570 BFGS: 75 09:50:06 -82.376493 0.343547 BFGS: 76 09:50:06 -82.399535 0.368123 BFGS: 77 09:50:06 -82.408404 0.241472 BFGS: 78 09:50:06 -82.417392 0.193807 BFGS: 79 09:50:06 -82.419416 0.198447 BFGS: 80 09:50:06 -82.421138 0.128573 BFGS: 81 09:50:06 -82.421835 0.055716 BFGS: 82 09:50:06 -82.422003 0.010366 BFGS: 83 09:50:06 -82.422016 0.006914 BFGS: 84 09:50:06 -82.422020 0.006202 BFGS: 85 09:50:06 -82.422029 0.005308 BFGS: 86 09:50:06 -82.422037 0.006377 BFGS: 87 09:50:07 -82.422044 0.006472 BFGS: 88 09:50:07 -82.422051 0.007459 BFGS: 89 09:50:07 -82.422062 0.007914 BFGS: 90 09:50:07 -82.422086 0.008526 BFGS: 91 09:50:07 -82.422128 0.008544 BFGS: 92 09:50:07 -82.422176 0.007060 BFGS: 93 09:50:07 -82.422204 0.003966 BFGS: 94 09:50:07 -82.422210 0.001086 BFGS: 95 09:50:07 -82.422210 0.000138 BFGS: 96 09:50:07 -82.422210 0.000018 BFGS: 97 09:50:07 -82.422210 0.000002 BFGS: 98 09:50:07 -82.422210 0.000000 BFGS: 99 09:50:07 -82.422210 0.000000 BFGS: 100 09:50:07 -82.422210 0.000000 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