element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 16:54:28 -307.732875 2.8513 BFGS: 1 16:54:29 -308.867245 1.3248 BFGS: 2 16:54:29 -309.180840 1.2544 BFGS: 3 16:54:29 -309.453303 1.2611 BFGS: 4 16:54:30 -309.672453 1.1789 BFGS: 5 16:54:30 -309.828026 1.0652 BFGS: 6 16:54:31 -309.940164 0.9511 BFGS: 7 16:54:31 -310.031476 0.8481 BFGS: 8 16:54:32 -310.114762 0.7574 BFGS: 9 16:54:32 -310.194431 0.6773 BFGS: 10 16:54:33 -310.271151 0.6065 BFGS: 11 16:54:33 -310.344124 0.5560 BFGS: 12 16:54:33 -310.411758 0.5048 BFGS: 13 16:54:34 -310.471913 0.4547 BFGS: 14 16:54:34 -310.522725 0.4277 BFGS: 15 16:54:35 -310.564432 0.4112 BFGS: 16 16:54:35 -310.600452 0.3999 BFGS: 17 16:54:36 -310.634913 0.3874 BFGS: 18 16:54:36 -310.669813 0.3702 BFGS: 19 16:54:37 -310.705419 0.3477 BFGS: 20 16:54:37 -310.741345 0.3204 BFGS: 21 16:54:38 -310.776983 0.3289 BFGS: 22 16:54:39 -310.811612 0.3267 BFGS: 23 16:54:39 -310.844419 0.3110 BFGS: 24 16:54:40 -310.874503 0.2828 BFGS: 25 16:54:40 -310.900886 0.2429 BFGS: 26 16:54:41 -310.922494 0.1912 BFGS: 27 16:54:41 -310.938092 0.1437 BFGS: 28 16:54:42 -310.946042 0.1088 BFGS: 29 16:54:42 -310.946854 0.0971 BFGS: 30 16:54:43 -310.947508 0.0887 BFGS: 31 16:54:43 -310.948735 0.0771 BFGS: 32 16:54:44 -310.950359 0.0737 BFGS: 33 16:54:45 -310.953358 0.0982 BFGS: 34 16:54:45 -310.957991 0.1052 BFGS: 35 16:54:46 -310.962592 0.0835 BFGS: 36 16:54:46 -310.966074 0.0740 BFGS: 37 16:54:46 -310.967020 0.0766 BFGS: 38 16:54:47 -310.967370 0.0750 BFGS: 39 16:54:48 -310.967830 0.0712 BFGS: 40 16:54:48 -310.968997 0.0624 BFGS: 41 16:54:48 -310.971605 0.0551 BFGS: 42 16:54:49 -310.974351 0.0675 BFGS: 43 16:54:49 -310.977343 0.0747 BFGS: 44 16:54:49 -310.980524 0.0790 BFGS: 45 16:54:50 -310.983831 0.0813 BFGS: 46 16:54:50 -310.987211 0.0822 BFGS: 47 16:54:50 -310.990620 0.0821 BFGS: 48 16:54:50 -310.994019 0.0810 BFGS: 49 16:54:50 -310.997374 0.0793 BFGS: 50 16:54:51 -311.000656 0.0771 BFGS: 51 16:54:51 -311.003843 0.0744 BFGS: 52 16:54:51 -311.006914 0.0714 BFGS: 53 16:54:52 -311.009855 0.0682 BFGS: 54 16:54:52 -311.012653 0.0647 BFGS: 55 16:54:52 -311.015301 0.0611 BFGS: 56 16:54:53 -311.017790 0.0573 BFGS: 57 16:54:53 -311.020118 0.0534 BFGS: 58 16:54:54 -311.022279 0.0494 BFGS: 59 16:54:54 -311.024272 0.0454 BFGS: 60 16:54:55 -311.026096 0.0413 BFGS: 61 16:54:55 -311.027749 0.0372 BFGS: 62 16:54:55 -311.029232 0.0333 BFGS: 63 16:54:56 -311.030544 0.0324 BFGS: 64 16:54:56 -311.031685 0.0314 BFGS: 65 16:54:57 -311.032657 0.0305 BFGS: 66 16:54:58 -311.033461 0.0295 BFGS: 67 16:54:58 -311.034098 0.0286 BFGS: 68 16:54:58 -311.034571 0.0277 BFGS: 69 16:54:59 -311.034883 0.0269 BFGS: 70 16:54:59 -311.035042 0.0261 BFGS: 71 16:55:00 -311.035079 0.0259 BFGS: 72 16:55:00 -311.035115 0.0258 BFGS: 73 16:55:00 -311.035252 0.0258 BFGS: 74 16:55:00 -311.035511 0.0255 BFGS: 75 16:55:01 -311.036039 0.0241 BFGS: 76 16:55:01 -311.036780 0.0205 BFGS: 77 16:55:02 -311.037516 0.0148 BFGS: 78 16:55:02 -311.037942 0.0124 BFGS: 79 16:55:02 -311.038178 0.0093 BFGS: 80 16:55:02 -311.038228 0.0052 BFGS: 81 16:55:02 -311.038248 0.0009 BFGS: 82 16:55:03 -311.038250 0.0002 BFGS: 83 16:55:03 -311.038250 0.0000 BFGS: 84 16:55:04 -311.038250 0.0000 BFGS: 85 16:55:04 -311.038250 0.0000 BFGS: 86 16:55:05 -311.038250 0.0000 BFGS: 87 16:55:06 -311.038250 0.0000 BFGS: 88 16:55:06 -311.038250 0.0000 BFGS: 89 16:55:06 -311.038250 0.0000 Minimization converged after 89 steps. Maximum force component: 7.664708651404159e-09 eV/Angstrom Maximum stress component: 3.2448955060789616e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 8.36222775e-34 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.43738432e-34 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 7.50000000e-01] [2.22284859e-01 0.00000000e+00 2.75102385e-36] [2.77715141e-01 5.00000000e-01 0.00000000e+00] [7.77715141e-01 0.00000000e+00 0.00000000e+00] [7.22284859e-01 5.00000000e-01 2.13976715e-36] [7.77715141e-01 5.00000000e-01 5.00000000e-01] [7.22284859e-01 1.55606065e-36 5.00000000e-01] [2.22284859e-01 5.00000000e-01 5.00000000e-01] [2.77715141e-01 4.92979356e-37 5.00000000e-01] [1.00000000e+00 0.00000000e+00 5.95787465e-01] [5.00000000e-01 5.00000000e-01 5.95787465e-01] [1.00000000e+00 0.00000000e+00 4.04212535e-01] [5.00000000e-01 5.00000000e-01 4.04212535e-01] [1.00000000e+00 5.00000000e-01 9.04212535e-01] [5.00000000e-01 0.00000000e+00 9.04212535e-01] [1.00000000e+00 5.00000000e-01 9.57874650e-02] [5.00000000e-01 0.00000000e+00 9.57874650e-02] [2.50000000e-01 2.50000000e-01 6.15385892e-01] [7.50000000e-01 2.50000000e-01 3.84614108e-01] [7.50000000e-01 2.50000000e-01 8.84614108e-01] [2.50000000e-01 2.50000000e-01 1.15385892e-01] [7.50000000e-01 7.50000000e-01 6.15385892e-01] [2.50000000e-01 7.50000000e-01 3.84614108e-01] [2.50000000e-01 7.50000000e-01 8.84614108e-01] [7.50000000e-01 7.50000000e-01 1.15385892e-01] [6.99961875e-01 6.66902509e-02 8.77485867e-01] [8.00038125e-01 4.33309749e-01 8.77485867e-01] [3.00038125e-01 6.66902509e-02 1.22514133e-01] [1.99961875e-01 4.33309749e-01 1.22514133e-01] [3.00038125e-01 4.33309749e-01 6.22514133e-01] [1.99961875e-01 6.66902509e-02 6.22514133e-01] [6.99961875e-01 4.33309749e-01 3.77485867e-01] [8.00038125e-01 6.66902509e-02 3.77485867e-01] [1.99961875e-01 5.66690251e-01 8.77485867e-01] [3.00038125e-01 9.33309749e-01 8.77485867e-01] [8.00038125e-01 5.66690251e-01 1.22514133e-01] [6.99961875e-01 9.33309749e-01 1.22514133e-01] [8.00038125e-01 9.33309749e-01 6.22514133e-01] [6.99961875e-01 5.66690251e-01 6.22514133e-01] [1.99961875e-01 9.33309749e-01 3.77485867e-01] [3.00038125e-01 5.66690251e-01 3.77485867e-01]] cellpar = Cell([7.608403446315595, 8.728509507151736, 11.618702846770404]) forces = [[-4.50147902e-30 -3.44278996e-30 0.00000000e+00] [ 0.00000000e+00 -3.44278996e-30 0.00000000e+00] [ 0.00000000e+00 -3.44278996e-30 -4.58277022e-30] [ 0.00000000e+00 8.60697489e-31 0.00000000e+00] [-2.62586276e-30 -4.30348744e-31 -1.14569256e-30] [-2.25073951e-30 -2.17191632e-30 -4.58277022e-30] [-3.75123252e-31 -8.60697489e-31 1.14569256e-30] [-1.68805463e-30 3.29485757e-30 -6.87415533e-30] [ 4.60298091e-09 -1.72139498e-30 0.00000000e+00] [-4.60298091e-09 1.72139498e-30 0.00000000e+00] [-4.60298091e-09 1.72139498e-30 0.00000000e+00] [ 4.60298091e-09 -1.50622061e-30 7.16057847e-32] [-4.60298091e-09 8.60697489e-31 0.00000000e+00] [ 4.60298091e-09 -1.50622061e-30 0.00000000e+00] [ 4.60298091e-09 -1.72139498e-30 0.00000000e+00] [-4.60298091e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 2.90457565e-09] [ 0.00000000e+00 0.00000000e+00 2.90457565e-09] [ 0.00000000e+00 0.00000000e+00 -2.90457565e-09] [ 0.00000000e+00 0.00000000e+00 -2.90457565e-09] [ 0.00000000e+00 0.00000000e+00 -2.90457565e-09] [ 0.00000000e+00 0.00000000e+00 -2.90457565e-09] [ 0.00000000e+00 0.00000000e+00 2.90457565e-09] [ 0.00000000e+00 0.00000000e+00 2.90457565e-09] [ 4.68904065e-32 0.00000000e+00 -3.47682665e-10] [-9.37808130e-32 1.72139498e-30 3.47682665e-10] [ 0.00000000e+00 4.30348744e-31 3.47682665e-10] [-2.11006829e-31 4.03451948e-32 -3.47682665e-10] [ 4.68904065e-32 0.00000000e+00 -3.47682665e-10] [-9.37808130e-32 2.15174372e-31 3.47682665e-10] [-3.22371545e-32 -3.63106753e-31 3.47682665e-10] [-1.17226016e-32 -1.07587186e-31 -3.47682665e-10] [ 7.66470865e-09 6.42770739e-09 1.10025262e-10] [-7.66470865e-09 -6.42770739e-09 1.10025262e-10] [-7.66470865e-09 6.42770739e-09 -1.10025262e-10] [ 7.66470865e-09 -6.42770739e-09 -1.10025262e-10] [-7.66470865e-09 -6.42770739e-09 -1.10025262e-10] [ 7.66470865e-09 6.42770739e-09 -1.10025262e-10] [ 7.66470865e-09 -6.42770739e-09 1.10025262e-10] [-7.66470865e-09 6.42770739e-09 1.10025262e-10] [ 7.66470865e-09 6.42770739e-09 1.10025262e-10] [-7.66470865e-09 -6.42770739e-09 1.10025262e-10] [-7.66470865e-09 6.42770739e-09 -1.10025262e-10] [ 7.66470865e-09 -6.42770739e-09 -1.10025262e-10] [-7.66470865e-09 -6.42770739e-09 -1.10025262e-10] [ 7.66470865e-09 6.42770739e-09 -1.10025262e-10] [ 7.66470865e-09 -6.42770739e-09 1.10025262e-10] [-7.66470865e-09 6.42770739e-09 1.10025262e-10]] stress = [-2.44962423e-10 -3.24489551e-10 -2.13826838e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.479963536537693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0