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 10:52:48 232.504915 127.926838 BFGS: 1 10:52:48 214.334096 115.252908 BFGS: 2 10:52:48 198.051481 104.431259 BFGS: 3 10:52:48 183.668007 94.891144 BFGS: 4 10:52:48 170.467371 86.607952 BFGS: 5 10:52:48 158.416297 78.989911 BFGS: 6 10:52:48 147.554250 72.414760 BFGS: 7 10:52:48 137.638083 66.300489 BFGS: 8 10:52:48 128.687164 61.181691 BFGS: 9 10:52:49 120.021489 56.414422 BFGS: 10 10:52:49 112.056330 51.942247 BFGS: 11 10:52:49 104.828855 48.147119 BFGS: 12 10:52:49 98.154082 44.582693 BFGS: 13 10:52:49 91.963397 41.207404 BFGS: 14 10:52:49 86.235811 38.023189 BFGS: 15 10:52:49 80.880475 34.992205 BFGS: 16 10:52:49 75.852718 32.152229 BFGS: 17 10:52:50 71.373217 29.652217 BFGS: 18 10:52:50 67.143015 27.716724 BFGS: 19 10:52:50 63.130005 25.864190 BFGS: 20 10:52:50 59.396960 24.109629 BFGS: 21 10:52:50 55.927315 22.454036 BFGS: 22 10:52:50 52.694707 21.006144 BFGS: 23 10:52:50 49.645621 19.702484 BFGS: 24 10:52:50 46.809449 18.497305 BFGS: 25 10:52:50 44.172407 17.374234 BFGS: 26 10:52:50 41.720062 16.307421 BFGS: 27 10:52:51 39.439084 15.307089 BFGS: 28 10:52:51 37.293731 14.390242 BFGS: 29 10:52:51 35.241392 13.557970 BFGS: 30 10:52:51 33.283200 12.764135 BFGS: 31 10:52:51 31.440521 12.000859 BFGS: 32 10:52:51 29.722502 11.272488 BFGS: 33 10:52:51 28.121713 10.576650 BFGS: 34 10:52:51 26.631425 9.911205 BFGS: 35 10:52:51 25.245508 9.274215 BFGS: 36 10:52:51 23.955186 8.734211 BFGS: 37 10:52:51 22.753328 8.258932 BFGS: 38 10:52:52 21.610609 7.804038 BFGS: 39 10:52:52 20.523337 7.364383 BFGS: 40 10:52:52 19.490157 6.939352 BFGS: 41 10:52:52 18.509746 6.528356 BFGS: 42 10:52:52 17.580814 6.130829 BFGS: 43 10:52:52 16.702111 5.766875 BFGS: 44 10:52:52 15.872418 5.446639 BFGS: 45 10:52:52 15.090556 5.135181 BFGS: 46 10:52:52 14.361595 4.837100 BFGS: 47 10:52:52 13.681083 4.604826 BFGS: 48 10:52:52 13.029934 4.380287 BFGS: 49 10:52:53 12.401493 4.172143 BFGS: 50 10:52:53 11.795254 3.998322 BFGS: 51 10:52:53 11.213860 3.830280 BFGS: 52 10:52:53 10.656806 3.667857 BFGS: 53 10:52:53 10.123273 3.510804 BFGS: 54 10:52:53 9.612480 3.358888 BFGS: 55 10:52:53 9.123678 3.211887 BFGS: 56 10:52:53 8.656153 3.069593 BFGS: 57 10:52:53 8.209219 2.931806 BFGS: 58 10:52:54 7.782222 2.798340 BFGS: 59 10:52:54 7.374532 2.669015 BFGS: 60 10:52:54 6.985547 2.543665 BFGS: 61 10:52:54 6.614689 2.426790 BFGS: 62 10:52:54 6.261405 2.313399 BFGS: 63 10:52:54 5.925161 2.203348 BFGS: 64 10:52:54 5.605447 2.096506 BFGS: 65 10:52:54 5.301639 1.999491 BFGS: 66 10:52:55 5.010486 1.924629 BFGS: 67 10:52:55 4.730470 1.851875 BFGS: 68 10:52:55 4.461277 1.781149 BFGS: 69 10:52:55 4.202602 1.712378 BFGS: 70 10:52:55 3.954151 1.645489 BFGS: 71 10:52:55 3.715644 1.580414 BFGS: 72 10:52:55 3.486807 1.517089 BFGS: 73 10:52:55 3.267379 1.455450 BFGS: 74 10:52:55 3.057106 1.395439 BFGS: 75 10:52:56 2.855746 1.336999 BFGS: 76 10:52:56 2.663061 1.280074 BFGS: 77 10:52:56 2.478826 1.224614 BFGS: 78 10:52:56 2.302821 1.170568 BFGS: 79 10:52:56 2.134833 1.117888 BFGS: 80 10:52:56 1.974658 1.066529 BFGS: 81 10:52:57 1.822098 1.016447 BFGS: 82 10:52:57 1.676961 0.967599 BFGS: 83 10:52:57 1.539062 0.919947 BFGS: 84 10:52:57 1.408222 0.873450 BFGS: 85 10:52:57 1.284266 0.828072 BFGS: 86 10:52:57 1.167028 0.783777 BFGS: 87 10:52:57 1.056344 0.740532 BFGS: 88 10:52:58 0.952058 0.698303 BFGS: 89 10:52:58 0.854015 0.657058 BFGS: 90 10:52:58 0.762068 0.616768 BFGS: 91 10:52:58 0.676074 0.577404 BFGS: 92 10:52:58 0.595892 0.538936 BFGS: 93 10:52:58 0.521388 0.501339 BFGS: 94 10:52:58 0.452430 0.464587 BFGS: 95 10:52:58 0.388892 0.428654 BFGS: 96 10:52:59 0.330647 0.393517 BFGS: 97 10:52:59 0.277577 0.359152 BFGS: 98 10:52:59 0.229564 0.325538 BFGS: 99 10:52:59 0.186493 0.292654 BFGS: 100 10:52:59 0.148254 0.260479 BFGS: 101 10:52:59 0.114736 0.228993 BFGS: 102 10:52:59 0.085835 0.198178 BFGS: 103 10:52:59 0.061446 0.168017 BFGS: 104 10:52:59 0.041465 0.138492 BFGS: 105 10:52:59 0.025793 0.109590 BFGS: 106 10:53:00 0.014327 0.081296 BFGS: 107 10:53:00 0.006963 0.053657 BFGS: 108 10:53:00 0.002642 0.032828 BFGS: 109 10:53:00 0.000383 0.012419 BFGS: 110 10:53:00 0.000000 0.000201 BFGS: 111 10:53:00 0.000000 0.000001 BFGS: 112 10:53:00 -0.000000 0.000000 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 ===============================================