element(s): ['Si'] AFLOW prototype label: A_hP2_194_c 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: ['2.6864', '1.708383'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]] ========================================= Step Time Energy fmax BFGS: 0 15:08:34 232.504915 127.9268 BFGS: 1 15:08:34 214.334096 115.2529 BFGS: 2 15:08:34 198.051481 104.4313 BFGS: 3 15:08:34 183.668007 94.8911 BFGS: 4 15:08:34 170.467371 86.6080 BFGS: 5 15:08:34 158.416297 78.9899 BFGS: 6 15:08:34 147.554250 72.4148 BFGS: 7 15:08:34 137.638083 66.3005 BFGS: 8 15:08:34 128.687164 61.1817 BFGS: 9 15:08:34 120.021489 56.4144 BFGS: 10 15:08:34 112.056330 51.9422 BFGS: 11 15:08:34 104.828855 48.1471 BFGS: 12 15:08:34 98.154082 44.5827 BFGS: 13 15:08:34 91.963397 41.2074 BFGS: 14 15:08:34 86.235811 38.0232 BFGS: 15 15:08:34 80.880475 34.9922 BFGS: 16 15:08:34 75.852718 32.1522 BFGS: 17 15:08:34 71.373217 29.6522 BFGS: 18 15:08:34 67.143015 27.7167 BFGS: 19 15:08:34 63.130005 25.8642 BFGS: 20 15:08:34 59.396960 24.1096 BFGS: 21 15:08:34 55.927315 22.4540 BFGS: 22 15:08:34 52.694707 21.0061 BFGS: 23 15:08:34 49.645621 19.7025 BFGS: 24 15:08:34 46.809449 18.4973 BFGS: 25 15:08:34 44.172407 17.3742 BFGS: 26 15:08:34 41.720062 16.3074 BFGS: 27 15:08:34 39.439084 15.3071 BFGS: 28 15:08:34 37.293731 14.3902 BFGS: 29 15:08:34 35.241392 13.5580 BFGS: 30 15:08:34 33.283200 12.7641 BFGS: 31 15:08:34 31.440521 12.0009 BFGS: 32 15:08:34 29.722502 11.2725 BFGS: 33 15:08:34 28.121713 10.5766 BFGS: 34 15:08:34 26.631425 9.9112 BFGS: 35 15:08:34 25.245508 9.2742 BFGS: 36 15:08:34 23.955186 8.7342 BFGS: 37 15:08:34 22.753328 8.2589 BFGS: 38 15:08:34 21.610609 7.8040 BFGS: 39 15:08:34 20.523337 7.3644 BFGS: 40 15:08:34 19.490157 6.9394 BFGS: 41 15:08:34 18.509746 6.5284 BFGS: 42 15:08:34 17.580814 6.1308 BFGS: 43 15:08:34 16.702111 5.7669 BFGS: 44 15:08:34 15.872418 5.4466 BFGS: 45 15:08:34 15.090556 5.1352 BFGS: 46 15:08:34 14.361595 4.8371 BFGS: 47 15:08:34 13.681083 4.6048 BFGS: 48 15:08:34 13.029934 4.3803 BFGS: 49 15:08:34 12.401493 4.1721 BFGS: 50 15:08:34 11.795254 3.9983 BFGS: 51 15:08:34 11.213860 3.8303 BFGS: 52 15:08:34 10.656806 3.6679 BFGS: 53 15:08:34 10.123273 3.5108 BFGS: 54 15:08:34 9.612480 3.3589 BFGS: 55 15:08:34 9.123678 3.2119 BFGS: 56 15:08:34 8.656153 3.0696 BFGS: 57 15:08:34 8.209219 2.9318 BFGS: 58 15:08:34 7.782222 2.7983 BFGS: 59 15:08:34 7.374532 2.6690 BFGS: 60 15:08:34 6.985547 2.5437 BFGS: 61 15:08:34 6.614689 2.4268 BFGS: 62 15:08:34 6.261405 2.3134 BFGS: 63 15:08:34 5.925161 2.2033 BFGS: 64 15:08:34 5.605447 2.0965 BFGS: 65 15:08:34 5.301639 1.9995 BFGS: 66 15:08:34 5.010486 1.9246 BFGS: 67 15:08:35 4.730470 1.8519 BFGS: 68 15:08:35 4.461277 1.7811 BFGS: 69 15:08:35 4.202602 1.7124 BFGS: 70 15:08:35 3.954151 1.6455 BFGS: 71 15:08:35 3.715644 1.5804 BFGS: 72 15:08:35 3.486807 1.5171 BFGS: 73 15:08:35 3.267379 1.4555 BFGS: 74 15:08:35 3.057106 1.3954 BFGS: 75 15:08:35 2.855746 1.3370 BFGS: 76 15:08:35 2.663061 1.2801 BFGS: 77 15:08:35 2.478826 1.2246 BFGS: 78 15:08:35 2.302821 1.1706 BFGS: 79 15:08:35 2.134833 1.1179 BFGS: 80 15:08:35 1.974658 1.0665 BFGS: 81 15:08:35 1.822098 1.0164 BFGS: 82 15:08:35 1.676961 0.9676 BFGS: 83 15:08:35 1.539062 0.9199 BFGS: 84 15:08:35 1.408222 0.8734 BFGS: 85 15:08:35 1.284266 0.8281 BFGS: 86 15:08:35 1.167028 0.7838 BFGS: 87 15:08:35 1.056344 0.7405 BFGS: 88 15:08:35 0.952058 0.6983 BFGS: 89 15:08:35 0.854015 0.6571 BFGS: 90 15:08:35 0.762068 0.6168 BFGS: 91 15:08:35 0.676074 0.5774 BFGS: 92 15:08:35 0.595892 0.5389 BFGS: 93 15:08:35 0.521388 0.5013 BFGS: 94 15:08:35 0.452430 0.4646 BFGS: 95 15:08:35 0.388892 0.4287 BFGS: 96 15:08:35 0.330647 0.3935 BFGS: 97 15:08:35 0.277577 0.3592 BFGS: 98 15:08:35 0.229564 0.3255 BFGS: 99 15:08:35 0.186493 0.2927 BFGS: 100 15:08:35 0.148254 0.2605 BFGS: 101 15:08:35 0.114736 0.2290 BFGS: 102 15:08:35 0.085835 0.1982 BFGS: 103 15:08:35 0.061446 0.1680 BFGS: 104 15:08:35 0.041465 0.1385 BFGS: 105 15:08:35 0.025793 0.1096 BFGS: 106 15:08:35 0.014327 0.0813 BFGS: 107 15:08:35 0.006963 0.0537 BFGS: 108 15:08:35 0.002642 0.0328 BFGS: 109 15:08:35 0.000383 0.0124 BFGS: 110 15:08:35 0.000000 0.0002 BFGS: 111 15:08:35 0.000000 0.0000 BFGS: 112 15:08:35 -0.000000 0.0000 Minimization converged after 112 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.502615926315957e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[9.999999999573616, 2.547053757575272e-16, -7.739750740000895e-34], [-4.999999999786808, 8.660254037475127, -1.4257569342404208e-33], [6.862847755480087e-35, 7.630306378185536e-35, 16.746457166395434]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-6.50261593e-13 -6.50261593e-13 -4.88409426e-83 2.96283275e-48 2.66483010e-48 -7.54144194e-29] energy per atom = -1.3322676295501878e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0