element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 16:25:35 -130.743198 39.882103 BFGS: 1 16:25:35 -129.137063 37.762991 BFGS: 2 16:25:35 -127.567367 35.771223 BFGS: 3 16:25:35 -126.025755 33.898258 BFGS: 4 16:25:35 -124.497710 33.098324 BFGS: 5 16:25:35 -122.984137 31.366412 BFGS: 6 16:25:35 -121.493995 29.739771 BFGS: 7 16:25:35 -120.019368 28.212094 BFGS: 8 16:25:35 -118.568454 26.775284 BFGS: 9 16:25:35 -117.138684 25.427040 BFGS: 10 16:25:35 -115.731309 24.155967 BFGS: 11 16:25:35 -114.355884 22.956541 BFGS: 12 16:25:35 -112.999150 21.829370 BFGS: 13 16:25:35 -111.667186 20.766451 BFGS: 14 16:25:35 -110.357031 19.765161 BFGS: 15 16:25:35 -109.060697 18.825391 BFGS: 16 16:25:35 -107.790053 17.936330 BFGS: 17 16:25:35 -106.546529 17.096583 BFGS: 18 16:25:35 -105.319728 16.305166 BFGS: 19 16:25:35 -104.112020 15.051726 BFGS: 20 16:25:35 -102.935996 14.350779 BFGS: 21 16:25:35 -101.781821 14.184179 BFGS: 22 16:25:35 -100.643257 13.065364 BFGS: 23 16:25:35 -99.513768 12.481120 BFGS: 24 16:25:35 -98.425891 12.397216 BFGS: 25 16:25:35 -97.358102 11.668579 BFGS: 26 16:25:35 -96.311213 11.104943 BFGS: 27 16:25:35 -95.284729 10.314418 BFGS: 28 16:25:35 -94.278671 10.172031 BFGS: 29 16:25:35 -93.291907 9.740973 BFGS: 30 16:25:35 -92.318936 9.332933 BFGS: 31 16:25:35 -91.367874 8.945082 BFGS: 32 16:25:35 -90.437041 8.281950 BFGS: 33 16:25:35 -89.526094 8.223524 BFGS: 34 16:25:35 -88.621682 7.608239 BFGS: 35 16:25:35 -87.747153 7.293094 BFGS: 36 16:25:35 -86.887050 7.271561 BFGS: 37 16:25:35 -86.045938 6.707279 BFGS: 38 16:25:35 -85.218786 6.707013 BFGS: 39 16:25:35 -84.404806 6.444016 BFGS: 40 16:25:35 -83.611857 6.192377 BFGS: 41 16:25:35 -82.828686 5.694431 BFGS: 42 16:25:35 -82.063764 5.725737 BFGS: 43 16:25:35 -81.315966 5.253742 BFGS: 44 16:25:35 -80.577194 5.297200 BFGS: 45 16:25:35 -79.851970 4.606271 BFGS: 46 16:25:35 -79.146228 4.420100 BFGS: 47 16:25:35 -78.453560 4.242067 BFGS: 48 16:25:35 -77.773634 4.071749 BFGS: 49 16:25:35 -77.106126 3.908749 BFGS: 50 16:25:35 -76.448065 3.753858 BFGS: 51 16:25:35 -75.804679 3.604350 BFGS: 52 16:25:35 -75.172799 3.461101 BFGS: 53 16:25:35 -74.552139 3.323800 BFGS: 54 16:25:35 -73.942395 3.192159 BFGS: 55 16:25:35 -73.343299 3.065901 BFGS: 56 16:25:35 -72.754595 2.944761 BFGS: 57 16:25:35 -72.175984 2.828503 BFGS: 58 16:25:35 -71.604533 2.717040 BFGS: 59 16:25:35 -71.045417 2.609834 BFGS: 60 16:25:35 -70.490336 2.622700 BFGS: 61 16:25:35 -69.949857 2.409382 BFGS: 62 16:25:35 -69.418392 2.314204 BFGS: 63 16:25:35 -68.895596 2.222694 BFGS: 64 16:25:35 -68.381258 2.134687 BFGS: 65 16:25:35 -67.875179 2.050024 BFGS: 66 16:25:35 -67.377148 1.968559 BFGS: 67 16:25:35 -66.886977 1.890150 BFGS: 68 16:25:35 -66.404454 1.814669 BFGS: 69 16:25:35 -65.929403 1.741984 BFGS: 70 16:25:35 -65.461659 1.671976 BFGS: 71 16:25:35 -65.001045 1.604530 BFGS: 72 16:25:35 -64.547368 1.539542 BFGS: 73 16:25:35 -64.100649 1.293745 BFGS: 74 16:25:35 -63.655084 1.236738 BFGS: 75 16:25:35 -63.221665 1.180094 BFGS: 76 16:25:35 -62.794574 1.125524 BFGS: 77 16:25:35 -62.373643 1.072947 BFGS: 78 16:25:35 -61.958746 1.022280 BFGS: 79 16:25:35 -61.549573 1.146767 BFGS: 80 16:25:35 -61.146449 0.926373 BFGS: 81 16:25:35 -60.743403 1.052391 BFGS: 82 16:25:35 -60.351626 0.838623 BFGS: 83 16:25:35 -59.959872 0.798184 BFGS: 84 16:25:35 -59.579001 0.757388 BFGS: 85 16:25:35 -59.203267 0.718036 BFGS: 86 16:25:35 -58.832557 0.680074 BFGS: 87 16:25:35 -58.466765 0.643446 BFGS: 88 16:25:35 -58.104464 0.608103 BFGS: 89 16:25:35 -57.742769 0.574745 BFGS: 90 16:25:35 -57.388595 0.541988 BFGS: 91 16:25:35 -57.041655 0.510187 BFGS: 92 16:25:35 -56.699135 0.479489 BFGS: 93 16:25:35 -56.360951 0.449855 BFGS: 94 16:25:35 -56.027010 0.421245 BFGS: 95 16:25:35 -55.697227 0.393622 BFGS: 96 16:25:35 -55.371525 0.366950 BFGS: 97 16:25:35 -55.049820 0.341195 BFGS: 98 16:25:35 -54.732039 0.316323 BFGS: 99 16:25:35 -54.418104 0.292302 BFGS: 100 16:25:35 -54.107943 0.269103 BFGS: 101 16:25:35 -53.801485 0.246696 BFGS: 102 16:25:35 -53.498653 0.225054 BFGS: 103 16:25:35 -53.196689 0.204928 BFGS: 104 16:25:35 -52.901037 0.184712 BFGS: 105 16:25:35 -52.608819 0.165183 BFGS: 106 16:25:35 -52.319970 0.146317 BFGS: 107 16:25:35 -52.034444 0.128090 BFGS: 108 16:25:35 -51.752175 0.110480 BFGS: 109 16:25:35 -51.473116 0.093465 BFGS: 110 16:25:35 -51.197207 0.077026 BFGS: 111 16:25:36 -50.924407 0.061143 BFGS: 112 16:25:36 -50.654665 0.045796 BFGS: 113 16:25:36 -50.387951 0.030968 BFGS: 114 16:25:36 -50.124252 0.016641 BFGS: 115 16:25:36 -49.875888 0.015501 BFGS: 116 16:25:36 -49.977098 0.008772 BFGS: 117 16:25:36 -49.938608 0.006726 BFGS: 118 16:25:36 -49.867266 0.015840 BFGS: 119 16:25:36 -49.918693 0.005654 BFGS: 120 16:25:36 -49.907546 0.005052 BFGS: 121 16:25:36 -49.864781 0.015804 BFGS: 122 16:25:36 -49.899454 0.004600 BFGS: 123 16:25:36 -49.894075 0.014344 BFGS: 124 16:25:36 -49.898347 0.004523 BFGS: 125 16:25:36 -49.897644 0.004470 BFGS: 126 16:25:36 -49.842262 0.004418 BFGS: 127 16:25:36 -49.842044 0.004374 BFGS: 128 16:25:36 -49.847134 0.001442 BFGS: 129 16:25:36 -49.857671 0.000417 BFGS: 130 16:25:36 -49.864433 0.000060 BFGS: 131 16:25:36 -49.865064 0.000006 BFGS: 132 16:25:36 -49.865083 0.000000 BFGS: 133 16:25:36 -49.865082 0.000000 Minimization converged after 133 steps. Maximum force component: 3.167411844315766e-32 eV/Angstrom Maximum stress component: 2.844583135376562e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.60415816e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.30645550e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.68873697e-31 7.50000000e-01]] cellpar = Cell([[11.74724469209054, 3.5739479800639584e-35, 1.3266966426968709e-36], [1.5556463476310925e-36, 11.747244692090543, 5.071133834440189e-17], [3.767701876303542e-51, 2.920046189198129e-17, 6.401733663797858]]) forces = [[-4.52487406e-33 -2.71492444e-32 -1.23292906e-33] [-4.52487406e-33 -2.81190220e-51 -6.16464528e-34] [-2.26243703e-32 2.71492444e-32 -3.08232264e-34] [-3.16741184e-32 -9.04974813e-33 -6.16464528e-34]] stress = [ 2.84458314e-11 2.84458314e-11 -2.59032059e-11 2.27351213e-28 -2.12690935e-62 -4.35607403e-64] energy per atom = -12.466270468495784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0