element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_36_2a5b_2a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['14.0669', '1.2555645', '0.36251768', '0.65380127', '0.076896279', '0.69604197', '0.5771532', '0.72626998', '0.27567464', '0.62365751', '0.77482174', '0.72757319', '0.98080995', '0.54113515', '0.77204815', '0.12088756', '0.68234935', '0.59305535', '0.071862971', '0.72132696', '0.72895015', '0.25693278', '0.87809698', '0.59318281', '0.27843408', '0.22910884', '0.70459424', '0.048861868', '0.7462678', '0.29456277', '0.71077861', '0.66944199'] Parameter values for parameter set 1: ['14.1557', '1.2501819', '0.36594446', '0.66018274', '0.38902952', '0.68950304', '0.88944865', '0.72727407', '0.17510359', '0.62259511', '0.67482077', '0.72861335', '0.98472657', '0.50349747', '0.76846371', '0.12257334', '0.6647878', '0.592348', '0.069434709', '0.70638341', '0.24578123', '0.76372163', '0.49500808', '0.59221949', '0.28071631', '0.20777804', '0.70402684', '0.048424607', '0.71906753', '0.29379793', '0.71065653', '0.7142764'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.65380127 0.07689628] [0. 0.69604197 0.5771532 ] [0.72757319 0.98080995 0.54113515] [0.77204815 0.12088756 0.68234935] [0.59305535 0.07186297 0.72132696] [0.72895015 0.25693278 0.87809698] [0.59318281 0.27843408 0.22910884] [0. 0.72626998 0.27567464] [0. 0.62365751 0.77482174] [0.70459424 0.04886187 0.7462678 ] [0.29456277 0.71077861 0.66944199]] spacegroup = 36 cell = [[14.0669, 0, 0], [0, 17.6619, 0], [0, 0, 5.0995]] ========================================= Step Time Energy fmax BFGS: 0 15:07:06 -481.015293 0.814102 BFGS: 1 15:07:06 -481.232008 0.532850 BFGS: 2 15:07:06 -481.380781 0.440315 BFGS: 3 15:07:06 -481.460172 0.339932 BFGS: 4 15:07:06 -481.490470 0.249436 BFGS: 5 15:07:06 -481.510374 0.208356 BFGS: 6 15:07:06 -481.548419 0.340649 BFGS: 7 15:07:06 -481.587206 0.411468 BFGS: 8 15:07:06 -481.610039 0.240731 BFGS: 9 15:07:06 -481.619799 0.128821 BFGS: 10 15:07:06 -481.627068 0.146126 BFGS: 11 15:07:06 -481.635427 0.154506 BFGS: 12 15:07:06 -481.642968 0.145253 BFGS: 13 15:07:06 -481.647284 0.126307 BFGS: 14 15:07:06 -481.649986 0.110229 BFGS: 15 15:07:06 -481.653313 0.095309 BFGS: 16 15:07:06 -481.658353 0.158283 BFGS: 17 15:07:06 -481.664061 0.124514 BFGS: 18 15:07:06 -481.668438 0.092383 BFGS: 19 15:07:06 -481.671185 0.080573 BFGS: 20 15:07:06 -481.673311 0.080403 BFGS: 21 15:07:07 -481.675519 0.096299 BFGS: 22 15:07:07 -481.678085 0.092187 BFGS: 23 15:07:07 -481.681207 0.096761 BFGS: 24 15:07:07 -481.685015 0.098020 BFGS: 25 15:07:07 -481.689273 0.091919 BFGS: 26 15:07:07 -481.693422 0.070209 BFGS: 27 15:07:08 -481.697194 0.059358 BFGS: 28 15:07:08 -481.700543 0.069460 BFGS: 29 15:07:08 -481.703060 0.068081 BFGS: 30 15:07:08 -481.704606 0.044190 BFGS: 31 15:07:08 -481.705635 0.035587 BFGS: 32 15:07:08 -481.706696 0.057000 BFGS: 33 15:07:08 -481.707905 0.068560 BFGS: 34 15:07:08 -481.708917 0.044905 BFGS: 35 15:07:08 -481.709560 0.025655 BFGS: 36 15:07:08 -481.710019 0.026498 BFGS: 37 15:07:08 -481.710467 0.031512 BFGS: 38 15:07:09 -481.710853 0.030744 BFGS: 39 15:07:09 -481.711098 0.026183 BFGS: 40 15:07:09 -481.711250 0.024629 BFGS: 41 15:07:10 -481.711384 0.023149 BFGS: 42 15:07:10 -481.711532 0.021943 BFGS: 43 15:07:10 -481.711694 0.021114 BFGS: 44 15:07:10 -481.711884 0.021260 BFGS: 45 15:07:10 -481.712135 0.024951 BFGS: 46 15:07:10 -481.712484 0.029481 BFGS: 47 15:07:10 -481.712945 0.041788 BFGS: 48 15:07:11 -481.713504 0.044376 BFGS: 49 15:07:11 -481.714083 0.034363 BFGS: 50 15:07:11 -481.714519 0.018001 BFGS: 51 15:07:12 -481.714715 0.013895 BFGS: 52 15:07:12 -481.714779 0.012789 BFGS: 53 15:07:12 -481.714821 0.013156 BFGS: 54 15:07:12 -481.714893 0.013560 BFGS: 55 15:07:12 -481.715020 0.021672 BFGS: 56 15:07:12 -481.715183 0.023147 BFGS: 57 15:07:13 -481.715302 0.013328 BFGS: 58 15:07:13 -481.715359 0.011928 BFGS: 59 15:07:13 -481.715398 0.011557 BFGS: 60 15:07:13 -481.715456 0.013626 BFGS: 61 15:07:13 -481.715542 0.014776 BFGS: 62 15:07:13 -481.715635 0.011102 BFGS: 63 15:07:13 -481.715712 0.009921 BFGS: 64 15:07:14 -481.715779 0.012589 BFGS: 65 15:07:14 -481.715857 0.018043 BFGS: 66 15:07:14 -481.715945 0.016538 BFGS: 67 15:07:14 -481.716029 0.011283 BFGS: 68 15:07:14 -481.716111 0.010747 BFGS: 69 15:07:14 -481.716217 0.015474 BFGS: 70 15:07:14 -481.716368 0.023163 BFGS: 71 15:07:14 -481.716538 0.020672 BFGS: 72 15:07:14 -481.716667 0.017629 BFGS: 73 15:07:15 -481.716752 0.012282 BFGS: 74 15:07:15 -481.716829 0.012497 BFGS: 75 15:07:15 -481.716916 0.014669 BFGS: 76 15:07:15 -481.716984 0.008400 BFGS: 77 15:07:15 -481.717019 0.006372 BFGS: 78 15:07:16 -481.717038 0.006375 BFGS: 79 15:07:16 -481.717053 0.007618 BFGS: 80 15:07:16 -481.717063 0.004944 BFGS: 81 15:07:16 -481.717066 0.002859 BFGS: 82 15:07:16 -481.717067 0.002976 BFGS: 83 15:07:16 -481.717069 0.003079 BFGS: 84 15:07:17 -481.717072 0.003492 BFGS: 85 15:07:17 -481.717079 0.006214 BFGS: 86 15:07:17 -481.717094 0.008698 BFGS: 87 15:07:17 -481.717112 0.008391 BFGS: 88 15:07:17 -481.717124 0.004481 BFGS: 89 15:07:18 -481.717127 0.002652 BFGS: 90 15:07:18 -481.717127 0.002575 BFGS: 91 15:07:18 -481.717128 0.002527 BFGS: 92 15:07:18 -481.717129 0.002422 BFGS: 93 15:07:18 -481.717133 0.002964 BFGS: 94 15:07:18 -481.717141 0.004973 BFGS: 95 15:07:18 -481.717157 0.006809 BFGS: 96 15:07:18 -481.717179 0.006633 BFGS: 97 15:07:19 -481.717194 0.003570 BFGS: 98 15:07:19 -481.717198 0.000775 BFGS: 99 15:07:19 -481.717198 0.000028 BFGS: 100 15:07:19 -481.717198 0.000006 BFGS: 101 15:07:19 -481.717198 0.000000 BFGS: 102 15:07:19 -481.717198 0.000000 BFGS: 103 15:07:19 -481.717198 0.000000 BFGS: 104 15:07:20 -481.717198 0.000000 BFGS: 105 15:07:20 -481.717198 0.000000 Minimization converged after 105 steps. Maximum force component: 3.6667890009056685e-09 eV/Angstrom Maximum stress component: 2.2070008480673858e-11 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.52565645e-01 8.37040421e-02] [4.61112053e-36 3.47434355e-01 5.83704042e-01] [5.00000000e-01 1.52565645e-01 8.37040421e-02] [5.00000000e-01 8.47434355e-01 5.83704042e-01] [0.00000000e+00 6.94524318e-01 5.85067678e-01] [0.00000000e+00 3.05475682e-01 8.50676777e-02] [5.00000000e-01 1.94524318e-01 5.85067678e-01] [5.00000000e-01 8.05475682e-01 8.50676777e-02] [7.27563923e-01 9.82627061e-01 5.33880958e-01] [2.72436077e-01 1.73729387e-02 3.38809577e-02] [7.27563923e-01 1.73729387e-02 3.38809577e-02] [2.72436077e-01 9.82627061e-01 5.33880958e-01] [2.27563923e-01 4.82627061e-01 5.33880958e-01] [7.72436077e-01 5.17372939e-01 3.38809577e-02] [2.27563923e-01 5.17372939e-01 3.38809577e-02] [7.72436077e-01 4.82627061e-01 5.33880958e-01] [7.73542912e-01 1.21492215e-01 6.72807462e-01] [2.26457088e-01 8.78507785e-01 1.72807462e-01] [7.73542912e-01 8.78507785e-01 1.72807462e-01] [2.26457088e-01 1.21492215e-01 6.72807462e-01] [2.73542912e-01 6.21492215e-01 6.72807462e-01] [7.26457088e-01 3.78507785e-01 1.72807462e-01] [2.73542912e-01 3.78507785e-01 1.72807462e-01] [7.26457088e-01 6.21492215e-01 6.72807462e-01] [5.92699839e-01 7.03226047e-02 7.19110841e-01] [4.07300161e-01 9.29677395e-01 2.19110841e-01] [5.92699839e-01 9.29677395e-01 2.19110841e-01] [4.07300161e-01 7.03226047e-02 7.19110841e-01] [9.26998386e-02 5.70322605e-01 7.19110841e-01] [9.07300161e-01 4.29677395e-01 2.19110841e-01] [9.26998386e-02 4.29677395e-01 2.19110841e-01] [9.07300161e-01 5.70322605e-01 7.19110841e-01] [7.24353657e-01 2.55717069e-01 8.72728464e-01] [2.75646343e-01 7.44282931e-01 3.72728464e-01] [7.24353657e-01 7.44282931e-01 3.72728464e-01] [2.75646343e-01 2.55717069e-01 8.72728464e-01] [2.24353657e-01 7.55717069e-01 8.72728464e-01] [7.75646343e-01 2.44282931e-01 3.72728464e-01] [2.24353657e-01 2.44282931e-01 3.72728464e-01] [7.75646343e-01 7.55717069e-01 8.72728464e-01] [5.94055146e-01 2.76891492e-01 2.43170802e-01] [4.05944854e-01 7.23108508e-01 7.43170802e-01] [5.94055146e-01 7.23108508e-01 7.43170802e-01] [4.05944854e-01 2.76891492e-01 2.43170802e-01] [9.40551461e-02 7.76891492e-01 2.43170802e-01] [9.05944854e-01 2.23108508e-01 7.43170802e-01] [9.40551461e-02 2.23108508e-01 7.43170802e-01] [9.05944854e-01 7.76891492e-01 2.43170802e-01] [0.00000000e+00 7.23850448e-01 2.84892504e-01] [4.28687199e-37 2.76149552e-01 7.84892504e-01] [5.00000000e-01 2.23850448e-01 2.84892504e-01] [5.00000000e-01 7.76149552e-01 7.84892504e-01] [7.64071328e-38 6.22975449e-01 7.83311716e-01] [1.96711633e-37 3.77024551e-01 2.83311716e-01] [5.00000000e-01 1.22975449e-01 7.83311716e-01] [5.00000000e-01 8.77024551e-01 2.83311716e-01] [7.05780273e-01 4.95604256e-02 7.43463090e-01] [2.94219727e-01 9.50439574e-01 2.43463090e-01] [7.05780273e-01 9.50439574e-01 2.43463090e-01] [2.94219727e-01 4.95604256e-02 7.43463090e-01] [2.05780273e-01 5.49560426e-01 7.43463090e-01] [7.94219727e-01 4.50439574e-01 2.43463090e-01] [2.05780273e-01 4.50439574e-01 2.43463090e-01] [7.94219727e-01 5.49560426e-01 7.43463090e-01] [2.93659894e-01 7.12249790e-01 6.66350412e-01] [7.06340106e-01 2.87750210e-01 1.66350412e-01] [2.93659894e-01 2.87750210e-01 1.66350412e-01] [7.06340106e-01 7.12249790e-01 6.66350412e-01] [7.93659894e-01 2.12249790e-01 6.66350412e-01] [2.06340106e-01 7.87750210e-01 1.66350412e-01] [7.93659894e-01 7.87750210e-01 1.66350412e-01] [2.06340106e-01 2.12249790e-01 6.66350412e-01]] cellpar = Cell([14.057364956587504, 17.788736479591154, 5.163845531863291]) forces = [[ 0.00000000e+00 -5.29981316e-10 -2.74280170e-09] [ 0.00000000e+00 5.29981316e-10 -2.74280170e-09] [ 5.41470002e-33 -5.29981316e-10 -2.74280170e-09] [ 0.00000000e+00 5.29981316e-10 -2.74280170e-09] [-1.08294000e-32 -2.22050135e-09 1.56808580e-09] [ 1.08294000e-32 2.22050135e-09 1.56808580e-09] [-1.08294000e-32 -2.22050135e-09 1.56808580e-09] [ 1.08294000e-32 2.22050135e-09 1.56808580e-09] [ 1.08523253e-09 -1.28104414e-09 2.30394920e-10] [-1.08523253e-09 1.28104414e-09 2.30394920e-10] [ 1.08523253e-09 1.28104414e-09 2.30394920e-10] [-1.08523253e-09 -1.28104414e-09 2.30394920e-10] [ 1.08523253e-09 -1.28104414e-09 2.30394920e-10] [-1.08523253e-09 1.28104414e-09 2.30394920e-10] [ 1.08523253e-09 1.28104414e-09 2.30394920e-10] [-1.08523253e-09 -1.28104414e-09 2.30394920e-10] [ 6.94403195e-10 1.80111412e-10 -1.26494561e-11] [-6.94403195e-10 -1.80111412e-10 -1.26494561e-11] [ 6.94403195e-10 -1.80111412e-10 -1.26494561e-11] [-6.94403195e-10 1.80111412e-10 -1.26494561e-11] [ 6.94403195e-10 1.80111412e-10 -1.26494561e-11] [-6.94403195e-10 -1.80111412e-10 -1.26494561e-11] [ 6.94403195e-10 -1.80111412e-10 -1.26494561e-11] [-6.94403195e-10 1.80111412e-10 -1.26494561e-11] [-1.77070357e-09 1.04155625e-09 4.09433640e-10] [ 1.77070357e-09 -1.04155625e-09 4.09433640e-10] [-1.77070357e-09 -1.04155625e-09 4.09433640e-10] [ 1.77070357e-09 1.04155625e-09 4.09433640e-10] [-1.77070357e-09 1.04155625e-09 4.09433640e-10] [ 1.77070357e-09 -1.04155625e-09 4.09433640e-10] [-1.77070357e-09 -1.04155625e-09 4.09433640e-10] [ 1.77070357e-09 1.04155625e-09 4.09433640e-10] [ 8.77200883e-10 -1.77435610e-10 7.01707815e-10] [-8.77200883e-10 1.77435610e-10 7.01707815e-10] [ 8.77200883e-10 1.77435610e-10 7.01707815e-10] [-8.77200883e-10 -1.77435610e-10 7.01707815e-10] [ 8.77200883e-10 -1.77435610e-10 7.01707815e-10] [-8.77200883e-10 1.77435610e-10 7.01707815e-10] [ 8.77200883e-10 1.77435610e-10 7.01707815e-10] [-8.77200883e-10 -1.77435610e-10 7.01707815e-10] [ 6.21564186e-10 1.88766318e-09 -1.15264161e-10] [-6.21564186e-10 -1.88766318e-09 -1.15264161e-10] [ 6.21564186e-10 -1.88766318e-09 -1.15264161e-10] [-6.21564186e-10 1.88766318e-09 -1.15264161e-10] [ 6.21564186e-10 1.88766318e-09 -1.15264161e-10] [-6.21564186e-10 -1.88766318e-09 -1.15264161e-10] [ 6.21564186e-10 -1.88766318e-09 -1.15264161e-10] [-6.21564186e-10 1.88766318e-09 -1.15264161e-10] [ 0.00000000e+00 -3.66678900e-09 1.23185078e-09] [ 0.00000000e+00 3.66678900e-09 1.23185078e-09] [ 0.00000000e+00 -3.66678900e-09 1.23185078e-09] [ 0.00000000e+00 3.66678900e-09 1.23185078e-09] [ 0.00000000e+00 1.29114618e-09 2.52010640e-10] [ 0.00000000e+00 -1.29114618e-09 2.52010640e-10] [ 0.00000000e+00 1.29114618e-09 2.52010640e-10] [ 0.00000000e+00 -1.29114618e-09 2.52010640e-10] [-7.53501723e-10 2.22748615e-09 -3.95391319e-10] [ 7.53501723e-10 -2.22748615e-09 -3.95391319e-10] [-7.53501723e-10 -2.22748615e-09 -3.95391319e-10] [ 7.53501723e-10 2.22748615e-09 -3.95391319e-10] [-7.53501723e-10 2.22748615e-09 -3.95391319e-10] [ 7.53501723e-10 -2.22748615e-09 -3.95391319e-10] [-7.53501723e-10 -2.22748615e-09 -3.95391319e-10] [ 7.53501723e-10 2.22748615e-09 -3.95391319e-10] [-3.41482111e-09 7.70337759e-10 -9.72803317e-10] [ 3.41482111e-09 -7.70337759e-10 -9.72803317e-10] [-3.41482111e-09 -7.70337759e-10 -9.72803317e-10] [ 3.41482111e-09 7.70337759e-10 -9.72803317e-10] [-3.41482111e-09 7.70337759e-10 -9.72803317e-10] [ 3.41482111e-09 -7.70337759e-10 -9.72803317e-10] [-3.41482111e-09 -7.70337759e-10 -9.72803317e-10] [ 3.41482111e-09 7.70337759e-10 -9.72803317e-10]] stress = [-7.96811689e-12 5.94638274e-12 2.20700085e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.6905166392583135 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.66018274 0.38902952] [0. 0.68950304 0.88944865] [0.72861335 0.98472657 0.50349747] [0.76846371 0.12257334 0.6647878 ] [0.592348 0.06943471 0.70638341] [0.24578123 0.76372163 0.49500808] [0.59221949 0.28071631 0.20777804] [0. 0.72727407 0.17510359] [0. 0.62259511 0.67482077] [0.70402684 0.04842461 0.71906753] [0.29379793 0.71065653 0.7142764 ]] spacegroup = 36 cell = [[14.1557, 0, 0], [0, 17.6972, 0], [0, 0, 5.1802]] ========================================= Step Time Energy fmax BFGS: 0 15:07:29 -480.347099 0.867981 BFGS: 1 15:07:29 -480.626684 0.885668 BFGS: 2 15:07:29 -481.212241 0.829255 BFGS: 3 15:07:30 -481.352986 0.582266 BFGS: 4 15:07:30 -481.433283 0.363685 BFGS: 5 15:07:30 -481.531315 0.477287 BFGS: 6 15:07:30 -481.643723 0.707253 BFGS: 7 15:07:30 -481.736261 0.477804 BFGS: 8 15:07:30 -481.774470 0.202055 BFGS: 9 15:07:30 -481.789775 0.159168 BFGS: 10 15:07:30 -481.801163 0.172267 BFGS: 11 15:07:31 -481.811570 0.176377 BFGS: 12 15:07:31 -481.820734 0.095567 BFGS: 13 15:07:31 -481.829347 0.103009 BFGS: 14 15:07:31 -481.837846 0.125773 BFGS: 15 15:07:31 -481.845854 0.113895 BFGS: 16 15:07:31 -481.853099 0.082607 BFGS: 17 15:07:31 -481.860316 0.098690 BFGS: 18 15:07:31 -481.867349 0.111995 BFGS: 19 15:07:31 -481.872552 0.102988 BFGS: 20 15:07:31 -481.875807 0.061329 BFGS: 21 15:07:32 -481.878549 0.059675 BFGS: 22 15:07:32 -481.881654 0.086749 BFGS: 23 15:07:32 -481.884395 0.081347 BFGS: 24 15:07:32 -481.885719 0.032944 BFGS: 25 15:07:32 -481.886143 0.021803 BFGS: 26 15:07:32 -481.886403 0.031699 BFGS: 27 15:07:32 -481.886808 0.050773 BFGS: 28 15:07:32 -481.887372 0.056716 BFGS: 29 15:07:32 -481.887966 0.039033 BFGS: 30 15:07:32 -481.888441 0.024141 BFGS: 31 15:07:32 -481.888781 0.018500 BFGS: 32 15:07:32 -481.889032 0.018222 BFGS: 33 15:07:32 -481.889232 0.014403 BFGS: 34 15:07:33 -481.889393 0.013985 BFGS: 35 15:07:33 -481.889533 0.016445 BFGS: 36 15:07:33 -481.889656 0.019382 BFGS: 37 15:07:33 -481.889770 0.014451 BFGS: 38 15:07:33 -481.889898 0.014274 BFGS: 39 15:07:33 -481.890056 0.016379 BFGS: 40 15:07:33 -481.890217 0.018514 BFGS: 41 15:07:33 -481.890337 0.017143 BFGS: 42 15:07:33 -481.890414 0.010319 BFGS: 43 15:07:33 -481.890473 0.010394 BFGS: 44 15:07:33 -481.890522 0.009207 BFGS: 45 15:07:34 -481.890550 0.009138 BFGS: 46 15:07:34 -481.890563 0.009303 BFGS: 47 15:07:34 -481.890573 0.009417 BFGS: 48 15:07:34 -481.890591 0.009215 BFGS: 49 15:07:34 -481.890621 0.009420 BFGS: 50 15:07:34 -481.890660 0.008507 BFGS: 51 15:07:34 -481.890696 0.006633 BFGS: 52 15:07:34 -481.890725 0.005614 BFGS: 53 15:07:34 -481.890751 0.006152 BFGS: 54 15:07:34 -481.890773 0.005667 BFGS: 55 15:07:34 -481.890789 0.004102 BFGS: 56 15:07:34 -481.890804 0.003979 BFGS: 57 15:07:35 -481.890822 0.006386 BFGS: 58 15:07:35 -481.890845 0.007948 BFGS: 59 15:07:35 -481.890862 0.005225 BFGS: 60 15:07:35 -481.890869 0.002663 BFGS: 61 15:07:35 -481.890872 0.002208 BFGS: 62 15:07:35 -481.890875 0.002867 BFGS: 63 15:07:36 -481.890879 0.003824 BFGS: 64 15:07:36 -481.890883 0.002978 BFGS: 65 15:07:36 -481.890885 0.001217 BFGS: 66 15:07:36 -481.890885 0.001270 BFGS: 67 15:07:36 -481.890885 0.001278 BFGS: 68 15:07:36 -481.890886 0.001284 BFGS: 69 15:07:36 -481.890886 0.001292 BFGS: 70 15:07:37 -481.890886 0.001300 BFGS: 71 15:07:37 -481.890887 0.001300 BFGS: 72 15:07:37 -481.890887 0.001294 BFGS: 73 15:07:37 -481.890887 0.001269 BFGS: 74 15:07:37 -481.890889 0.002054 BFGS: 75 15:07:37 -481.890891 0.002901 BFGS: 76 15:07:38 -481.890895 0.003185 BFGS: 77 15:07:38 -481.890900 0.002256 BFGS: 78 15:07:38 -481.890902 0.001356 BFGS: 79 15:07:38 -481.890903 0.001155 BFGS: 80 15:07:38 -481.890904 0.000858 BFGS: 81 15:07:38 -481.890904 0.000555 BFGS: 82 15:07:38 -481.890904 0.000284 BFGS: 83 15:07:38 -481.890904 0.000396 BFGS: 84 15:07:38 -481.890904 0.000469 BFGS: 85 15:07:38 -481.890904 0.000539 BFGS: 86 15:07:38 -481.890905 0.000768 BFGS: 87 15:07:38 -481.890905 0.000888 BFGS: 88 15:07:39 -481.890906 0.000602 BFGS: 89 15:07:39 -481.890906 0.000179 BFGS: 90 15:07:39 -481.890906 0.000070 BFGS: 91 15:07:39 -481.890906 0.000068 BFGS: 92 15:07:39 -481.890906 0.000068 BFGS: 93 15:07:39 -481.890906 0.000065 BFGS: 94 15:07:39 -481.890906 0.000061 BFGS: 95 15:07:40 -481.890906 0.000053 BFGS: 96 15:07:40 -481.890906 0.000037 BFGS: 97 15:07:40 -481.890906 0.000031 BFGS: 98 15:07:40 -481.890906 0.000021 BFGS: 99 15:07:40 -481.890906 0.000006 BFGS: 100 15:07:40 -481.890906 0.000002 BFGS: 101 15:07:40 -481.890906 0.000000 BFGS: 102 15:07:40 -481.890906 0.000000 BFGS: 103 15:07:41 -481.890906 0.000000 BFGS: 104 15:07:41 -481.890906 0.000000 BFGS: 105 15:07:41 -481.890906 0.000000 Minimization converged after 105 steps. Maximum force component: 6.032774620134963e-09 eV/Angstrom Maximum stress component: 1.6899380621224468e-11 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.51254468e-01 3.62152425e-01] [3.05637913e-36 3.48745532e-01 8.62152425e-01] [5.00000000e-01 1.51254468e-01 3.62152425e-01] [5.00000000e-01 8.48745532e-01 8.62152425e-01] [4.02603811e-37 6.92233366e-01 8.62765019e-01] [0.00000000e+00 3.07766634e-01 3.62765019e-01] [5.00000000e-01 1.92233366e-01 8.62765019e-01] [5.00000000e-01 8.07766634e-01 3.62765019e-01] [7.31202976e-01 9.85667258e-01 4.96654967e-01] [2.68797024e-01 1.43327421e-02 9.96654967e-01] [7.31202976e-01 1.43327421e-02 9.96654967e-01] [2.68797024e-01 9.85667258e-01 4.96654967e-01] [2.31202976e-01 4.85667258e-01 4.96654967e-01] [7.68797024e-01 5.14332742e-01 9.96654967e-01] [2.31202976e-01 5.14332742e-01 9.96654967e-01] [7.68797024e-01 4.85667258e-01 4.96654967e-01] [7.65877782e-01 1.26208691e-01 6.54126279e-01] [2.34122218e-01 8.73791309e-01 1.54126279e-01] [7.65877782e-01 8.73791309e-01 1.54126279e-01] [2.34122218e-01 1.26208691e-01 6.54126279e-01] [2.65877782e-01 6.26208691e-01 6.54126279e-01] [7.34122218e-01 3.73791309e-01 1.54126279e-01] [2.65877782e-01 3.73791309e-01 1.54126279e-01] [7.34122218e-01 6.26208691e-01 6.54126279e-01] [5.91621584e-01 6.59445359e-02 7.10062729e-01] [4.08378416e-01 9.34055464e-01 2.10062729e-01] [5.91621584e-01 9.34055464e-01 2.10062729e-01] [4.08378416e-01 6.59445359e-02 7.10062729e-01] [9.16215837e-02 5.65944536e-01 7.10062729e-01] [9.08378416e-01 4.34055464e-01 2.10062729e-01] [9.16215837e-02 4.34055464e-01 2.10062729e-01] [9.08378416e-01 5.65944536e-01 7.10062729e-01] [2.41598379e-01 7.70716310e-01 5.29566559e-01] [7.58401621e-01 2.29283690e-01 2.95665592e-02] [2.41598379e-01 2.29283690e-01 2.95665592e-02] [7.58401621e-01 7.70716310e-01 5.29566559e-01] [7.41598379e-01 2.70716310e-01 5.29566559e-01] [2.58401621e-01 7.29283690e-01 2.95665592e-02] [7.41598379e-01 7.29283690e-01 2.95665592e-02] [2.58401621e-01 2.70716310e-01 5.29566559e-01] [5.92362418e-01 2.76568714e-01 2.14038660e-01] [4.07637582e-01 7.23431286e-01 7.14038660e-01] [5.92362418e-01 7.23431286e-01 7.14038660e-01] [4.07637582e-01 2.76568714e-01 2.14038660e-01] [9.23624181e-02 7.76568714e-01 2.14038660e-01] [9.07637582e-01 2.23431286e-01 7.14038660e-01] [9.23624181e-02 2.23431286e-01 7.14038660e-01] [9.07637582e-01 7.76568714e-01 2.14038660e-01] [1.25630645e-37 7.22959352e-01 1.61810366e-01] [0.00000000e+00 2.77040648e-01 6.61810366e-01] [5.00000000e-01 2.22959352e-01 1.61810366e-01] [5.00000000e-01 7.77040648e-01 6.61810366e-01] [0.00000000e+00 6.20730583e-01 6.60912929e-01] [1.39112410e-36 3.79269417e-01 1.60912929e-01] [5.00000000e-01 1.20730583e-01 6.60912929e-01] [5.00000000e-01 8.79269417e-01 1.60912929e-01] [7.05298257e-01 4.95424680e-02 7.13803277e-01] [2.94701743e-01 9.50457532e-01 2.13803277e-01] [7.05298257e-01 9.50457532e-01 2.13803277e-01] [2.94701743e-01 4.95424680e-02 7.13803277e-01] [2.05298257e-01 5.49542468e-01 7.13803277e-01] [7.94701743e-01 4.50457532e-01 2.13803277e-01] [2.05298257e-01 4.50457532e-01 2.13803277e-01] [7.94701743e-01 5.49542468e-01 7.13803277e-01] [2.93118007e-01 7.13132338e-01 7.32927155e-01] [7.06881993e-01 2.86867662e-01 2.32927155e-01] [2.93118007e-01 2.86867662e-01 2.32927155e-01] [7.06881993e-01 7.13132338e-01 7.32927155e-01] [7.93118007e-01 2.13132338e-01 7.32927155e-01] [2.06881993e-01 7.86867662e-01 2.32927155e-01] [7.93118007e-01 7.86867662e-01 2.32927155e-01] [2.06881993e-01 2.13132338e-01 7.32927155e-01]] cellpar = Cell([14.184055599319956, 17.68130799125789, 5.178294282049717]) forces = [[ 0.00000000e+00 2.01374251e-09 -1.55757064e-09] [ 0.00000000e+00 -2.01374251e-09 -1.55757064e-09] [ 0.00000000e+00 2.01374251e-09 -1.55757064e-09] [ 0.00000000e+00 -2.01374251e-09 -1.55757064e-09] [ 0.00000000e+00 1.16309275e-09 1.94695651e-09] [ 0.00000000e+00 -1.16309275e-09 1.94695651e-09] [ 0.00000000e+00 1.16309275e-09 1.94695651e-09] [ 0.00000000e+00 -1.16309275e-09 1.94695651e-09] [ 3.54193556e-10 -2.78987192e-10 6.12766955e-11] [-3.54193556e-10 2.78987192e-10 6.12766955e-11] [ 3.54193556e-10 2.78987192e-10 6.12766955e-11] [-3.54193556e-10 -2.78987192e-10 6.12766955e-11] [ 3.54193556e-10 -2.78987192e-10 6.12766955e-11] [-3.54193556e-10 2.78987192e-10 6.12766955e-11] [ 3.54193556e-10 2.78987192e-10 6.12766955e-11] [-3.54193556e-10 -2.78987192e-10 6.12766955e-11] [ 1.58441196e-09 3.29642969e-09 -1.48086508e-11] [-1.58441196e-09 -3.29642969e-09 -1.48086508e-11] [ 1.58441196e-09 -3.29642969e-09 -1.48086508e-11] [-1.58441196e-09 3.29642969e-09 -1.48086508e-11] [ 1.58441196e-09 3.29642969e-09 -1.48086508e-11] [-1.58441196e-09 -3.29642969e-09 -1.48086508e-11] [ 1.58441196e-09 -3.29642969e-09 -1.48086508e-11] [-1.58441196e-09 3.29642969e-09 -1.48086508e-11] [ 3.99744288e-09 -1.22209269e-09 2.62511309e-10] [-3.99744288e-09 1.22209269e-09 2.62511309e-10] [ 3.99744288e-09 1.22209269e-09 2.62511309e-10] [-3.99744288e-09 -1.22209269e-09 2.62511309e-10] [ 3.99744288e-09 -1.22209269e-09 2.62511309e-10] [-3.99744288e-09 1.22209269e-09 2.62511309e-10] [ 3.99744288e-09 1.22209269e-09 2.62511309e-10] [-3.99744288e-09 -1.22209269e-09 2.62511309e-10] [-2.15764819e-10 3.19013016e-10 -3.43983106e-11] [ 2.15764819e-10 -3.19013016e-10 -3.43983106e-11] [-2.15764819e-10 -3.19013016e-10 -3.43983106e-11] [ 2.15764819e-10 3.19013016e-10 -3.43983106e-11] [-2.15764819e-10 3.19013016e-10 -3.43983106e-11] [ 2.15764819e-10 -3.19013016e-10 -3.43983106e-11] [-2.15764819e-10 -3.19013016e-10 -3.43983106e-11] [ 2.15764819e-10 3.19013016e-10 -3.43983106e-11] [ 5.15998928e-09 2.16804236e-09 6.70391409e-10] [-5.15998928e-09 -2.16804236e-09 6.70391409e-10] [ 5.15998928e-09 -2.16804236e-09 6.70391409e-10] [-5.15998928e-09 2.16804236e-09 6.70391409e-10] [ 5.15998928e-09 2.16804236e-09 6.70391409e-10] [-5.15998928e-09 -2.16804236e-09 6.70391409e-10] [ 5.15998928e-09 -2.16804236e-09 6.70391409e-10] [-5.15998928e-09 2.16804236e-09 6.70391409e-10] [ 0.00000000e+00 -6.03277462e-09 -1.60835015e-09] [ 0.00000000e+00 6.03277462e-09 -1.60835015e-09] [ 0.00000000e+00 -6.03277462e-09 -1.60835015e-09] [ 0.00000000e+00 6.03277462e-09 -1.60835015e-09] [ 0.00000000e+00 1.02320653e-09 -3.48319077e-10] [ 0.00000000e+00 -1.02320653e-09 -3.48319077e-10] [ 0.00000000e+00 1.02320653e-09 -3.48319077e-10] [ 0.00000000e+00 -1.02320653e-09 -3.48319077e-10] [-4.38531667e-09 -1.53867394e-09 3.32638792e-10] [ 4.38531667e-09 1.53867394e-09 3.32638792e-10] [-4.38531667e-09 1.53867394e-09 3.32638792e-10] [ 4.38531667e-09 -1.53867394e-09 3.32638792e-10] [-4.38531667e-09 -1.53867394e-09 3.32638792e-10] [ 4.38531667e-09 1.53867394e-09 3.32638792e-10] [-4.38531667e-09 1.53867394e-09 3.32638792e-10] [ 4.38531667e-09 -1.53867394e-09 3.32638792e-10] [ 2.97569084e-09 -1.51076758e-09 -4.93969574e-10] [-2.97569084e-09 1.51076758e-09 -4.93969574e-10] [ 2.97569084e-09 1.51076758e-09 -4.93969574e-10] [-2.97569084e-09 -1.51076758e-09 -4.93969574e-10] [ 2.97569084e-09 -1.51076758e-09 -4.93969574e-10] [-2.97569084e-09 1.51076758e-09 -4.93969574e-10] [ 2.97569084e-09 1.51076758e-09 -4.93969574e-10] [-2.97569084e-09 -1.51076758e-09 -4.93969574e-10]] stress = [ 9.47423471e-12 -1.68993806e-11 8.07722883e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.6929292479474185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1