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 16:54:24 -481.015293 0.8141 BFGS: 1 16:54:25 -481.232008 0.5329 BFGS: 2 16:54:25 -481.380781 0.4403 BFGS: 3 16:54:25 -481.460172 0.3399 BFGS: 4 16:54:25 -481.490470 0.2494 BFGS: 5 16:54:25 -481.510374 0.2084 BFGS: 6 16:54:25 -481.548419 0.3406 BFGS: 7 16:54:25 -481.587206 0.4115 BFGS: 8 16:54:25 -481.610039 0.2407 BFGS: 9 16:54:25 -481.619799 0.1288 BFGS: 10 16:54:25 -481.627068 0.1461 BFGS: 11 16:54:25 -481.635427 0.1545 BFGS: 12 16:54:25 -481.642968 0.1453 BFGS: 13 16:54:26 -481.647284 0.1263 BFGS: 14 16:54:26 -481.649986 0.1102 BFGS: 15 16:54:26 -481.653313 0.0953 BFGS: 16 16:54:26 -481.658353 0.1583 BFGS: 17 16:54:26 -481.664061 0.1245 BFGS: 18 16:54:26 -481.668438 0.0924 BFGS: 19 16:54:26 -481.671185 0.0806 BFGS: 20 16:54:26 -481.673311 0.0804 BFGS: 21 16:54:26 -481.675519 0.0963 BFGS: 22 16:54:26 -481.678085 0.0922 BFGS: 23 16:54:26 -481.681207 0.0968 BFGS: 24 16:54:26 -481.685015 0.0980 BFGS: 25 16:54:26 -481.689273 0.0919 BFGS: 26 16:54:27 -481.693422 0.0702 BFGS: 27 16:54:28 -481.697194 0.0594 BFGS: 28 16:54:29 -481.700543 0.0695 BFGS: 29 16:54:29 -481.703060 0.0681 BFGS: 30 16:54:30 -481.704606 0.0442 BFGS: 31 16:54:31 -481.705635 0.0356 BFGS: 32 16:54:31 -481.706696 0.0570 BFGS: 33 16:54:32 -481.707905 0.0686 BFGS: 34 16:54:32 -481.708917 0.0449 BFGS: 35 16:54:32 -481.709560 0.0257 BFGS: 36 16:54:33 -481.710019 0.0265 BFGS: 37 16:54:34 -481.710467 0.0315 BFGS: 38 16:54:34 -481.710853 0.0307 BFGS: 39 16:54:35 -481.711098 0.0262 BFGS: 40 16:54:36 -481.711250 0.0246 BFGS: 41 16:54:36 -481.711384 0.0231 BFGS: 42 16:54:36 -481.711532 0.0219 BFGS: 43 16:54:37 -481.711694 0.0211 BFGS: 44 16:54:38 -481.711884 0.0213 BFGS: 45 16:54:38 -481.712135 0.0250 BFGS: 46 16:54:39 -481.712484 0.0295 BFGS: 47 16:54:40 -481.712945 0.0418 BFGS: 48 16:54:40 -481.713504 0.0444 BFGS: 49 16:54:41 -481.714083 0.0344 BFGS: 50 16:54:42 -481.714519 0.0180 BFGS: 51 16:54:43 -481.714715 0.0139 BFGS: 52 16:54:43 -481.714779 0.0128 BFGS: 53 16:54:44 -481.714821 0.0132 BFGS: 54 16:54:44 -481.714893 0.0136 BFGS: 55 16:54:45 -481.715020 0.0217 BFGS: 56 16:54:45 -481.715183 0.0231 BFGS: 57 16:54:46 -481.715302 0.0133 BFGS: 58 16:54:46 -481.715359 0.0119 BFGS: 59 16:54:47 -481.715398 0.0116 BFGS: 60 16:54:48 -481.715456 0.0136 BFGS: 61 16:54:49 -481.715542 0.0148 BFGS: 62 16:54:50 -481.715635 0.0111 BFGS: 63 16:54:50 -481.715712 0.0099 BFGS: 64 16:54:51 -481.715779 0.0126 BFGS: 65 16:54:52 -481.715857 0.0180 BFGS: 66 16:54:53 -481.715945 0.0165 BFGS: 67 16:54:53 -481.716029 0.0113 BFGS: 68 16:54:54 -481.716111 0.0107 BFGS: 69 16:54:55 -481.716217 0.0155 BFGS: 70 16:54:55 -481.716368 0.0232 BFGS: 71 16:54:55 -481.716538 0.0207 BFGS: 72 16:54:56 -481.716667 0.0176 BFGS: 73 16:54:56 -481.716752 0.0123 BFGS: 74 16:54:56 -481.716829 0.0125 BFGS: 75 16:54:57 -481.716916 0.0147 BFGS: 76 16:54:57 -481.716984 0.0084 BFGS: 77 16:54:57 -481.717019 0.0064 BFGS: 78 16:54:57 -481.717038 0.0064 BFGS: 79 16:54:57 -481.717053 0.0076 BFGS: 80 16:54:58 -481.717063 0.0049 BFGS: 81 16:54:58 -481.717066 0.0029 BFGS: 82 16:54:59 -481.717067 0.0030 BFGS: 83 16:54:59 -481.717069 0.0031 BFGS: 84 16:55:00 -481.717072 0.0035 BFGS: 85 16:55:00 -481.717079 0.0062 BFGS: 86 16:55:00 -481.717094 0.0087 BFGS: 87 16:55:00 -481.717112 0.0084 BFGS: 88 16:55:01 -481.717124 0.0045 BFGS: 89 16:55:01 -481.717127 0.0027 BFGS: 90 16:55:01 -481.717127 0.0026 BFGS: 91 16:55:01 -481.717128 0.0025 BFGS: 92 16:55:01 -481.717129 0.0024 BFGS: 93 16:55:01 -481.717133 0.0030 BFGS: 94 16:55:02 -481.717141 0.0050 BFGS: 95 16:55:02 -481.717157 0.0068 BFGS: 96 16:55:02 -481.717179 0.0066 BFGS: 97 16:55:02 -481.717194 0.0036 BFGS: 98 16:55:03 -481.717198 0.0008 BFGS: 99 16:55:03 -481.717198 0.0000 BFGS: 100 16:55:03 -481.717198 0.0000 BFGS: 101 16:55:04 -481.717198 0.0000 BFGS: 102 16:55:04 -481.717198 0.0000 BFGS: 103 16:55:04 -481.717198 0.0000 BFGS: 104 16:55:05 -481.717198 0.0000 BFGS: 105 16:55:05 -481.717198 0.0000 Minimization converged after 105 steps. Maximum force component: 3.666862667672799e-09 eV/Angstrom Maximum stress component: 2.206956810072196e-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] [0.00000000e+00 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] [1.49838813e-36 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] [3.20345169e-37 7.23850448e-01 2.84892504e-01] [0.00000000e+00 2.76149552e-01 7.84892504e-01] [5.00000000e-01 2.23850448e-01 2.84892504e-01] [5.00000000e-01 7.76149552e-01 7.84892504e-01] [1.52887662e-36 6.22975449e-01 7.83311716e-01] [0.00000000e+00 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([14.057364956587506, 17.788736479591158, 5.163845531863289]) forces = [[ 0.00000000e+00 -5.29937486e-10 -2.74278032e-09] [-5.41470002e-33 5.29937486e-10 -2.74278032e-09] [ 0.00000000e+00 -5.29937486e-10 -2.74278032e-09] [ 0.00000000e+00 5.29937486e-10 -2.74278032e-09] [ 0.00000000e+00 -2.22048404e-09 1.56804620e-09] [ 1.08294000e-32 2.22048404e-09 1.56804620e-09] [ 0.00000000e+00 -2.22048404e-09 1.56804620e-09] [ 1.08294000e-32 2.22048404e-09 1.56804620e-09] [ 1.08523415e-09 -1.28105278e-09 2.30410380e-10] [-1.08523415e-09 1.28105278e-09 2.30410380e-10] [ 1.08523415e-09 1.28105278e-09 2.30410380e-10] [-1.08523415e-09 -1.28105278e-09 2.30410380e-10] [ 1.08523415e-09 -1.28105278e-09 2.30410380e-10] [-1.08523415e-09 1.28105278e-09 2.30410380e-10] [ 1.08523415e-09 1.28105278e-09 2.30410380e-10] [-1.08523415e-09 -1.28105278e-09 2.30410380e-10] [ 6.94395704e-10 1.80075856e-10 -1.26490120e-11] [-6.94395704e-10 -1.80075856e-10 -1.26490120e-11] [ 6.94395704e-10 -1.80075856e-10 -1.26490120e-11] [-6.94395704e-10 1.80075856e-10 -1.26490120e-11] [ 6.94395704e-10 1.80075856e-10 -1.26490120e-11] [-6.94395704e-10 -1.80075856e-10 -1.26490120e-11] [ 6.94395704e-10 -1.80075856e-10 -1.26490120e-11] [-6.94395704e-10 1.80075856e-10 -1.26490120e-11] [-1.77078957e-09 1.04155704e-09 4.09416520e-10] [ 1.77078957e-09 -1.04155704e-09 4.09416520e-10] [-1.77078957e-09 -1.04155704e-09 4.09416520e-10] [ 1.77078957e-09 1.04155704e-09 4.09416520e-10] [-1.77078957e-09 1.04155704e-09 4.09416520e-10] [ 1.77078957e-09 -1.04155704e-09 4.09416520e-10] [-1.77078957e-09 -1.04155704e-09 4.09416520e-10] [ 1.77078957e-09 1.04155704e-09 4.09416520e-10] [ 8.77186402e-10 -1.77431861e-10 7.01708730e-10] [-8.77186402e-10 1.77431861e-10 7.01708730e-10] [ 8.77186402e-10 1.77431861e-10 7.01708730e-10] [-8.77186402e-10 -1.77431861e-10 7.01708730e-10] [ 8.77186402e-10 -1.77431861e-10 7.01708730e-10] [-8.77186402e-10 1.77431861e-10 7.01708730e-10] [ 8.77186402e-10 1.77431861e-10 7.01708730e-10] [-8.77186402e-10 -1.77431861e-10 7.01708730e-10] [ 6.21566472e-10 1.88766901e-09 -1.15272499e-10] [-6.21566472e-10 -1.88766901e-09 -1.15272499e-10] [ 6.21566472e-10 -1.88766901e-09 -1.15272499e-10] [-6.21566472e-10 1.88766901e-09 -1.15272499e-10] [ 6.21566472e-10 1.88766901e-09 -1.15272499e-10] [-6.21566472e-10 -1.88766901e-09 -1.15272499e-10] [ 6.21566472e-10 -1.88766901e-09 -1.15272499e-10] [-6.21566472e-10 1.88766901e-09 -1.15272499e-10] [ 0.00000000e+00 -3.66686267e-09 1.23185221e-09] [ 0.00000000e+00 3.66686267e-09 1.23185221e-09] [ 0.00000000e+00 -3.66686267e-09 1.23185221e-09] [ 0.00000000e+00 3.66686267e-09 1.23185221e-09] [ 0.00000000e+00 1.29118002e-09 2.52049373e-10] [ 0.00000000e+00 -1.29118002e-09 2.52049373e-10] [ 0.00000000e+00 1.29118002e-09 2.52049373e-10] [ 0.00000000e+00 -1.29118002e-09 2.52049373e-10] [-7.53416945e-10 2.22751326e-09 -3.95399075e-10] [ 7.53416945e-10 -2.22751326e-09 -3.95399075e-10] [-7.53416945e-10 -2.22751326e-09 -3.95399075e-10] [ 7.53416945e-10 2.22751326e-09 -3.95399075e-10] [-7.53416945e-10 2.22751326e-09 -3.95399075e-10] [ 7.53416945e-10 -2.22751326e-09 -3.95399075e-10] [-7.53416945e-10 -2.22751326e-09 -3.95399075e-10] [ 7.53416945e-10 2.22751326e-09 -3.95399075e-10] [-3.41481080e-09 7.70375232e-10 -9.72798807e-10] [ 3.41481080e-09 -7.70375232e-10 -9.72798807e-10] [-3.41481080e-09 -7.70375232e-10 -9.72798807e-10] [ 3.41481080e-09 7.70375232e-10 -9.72798807e-10] [-3.41481080e-09 7.70375232e-10 -9.72798807e-10] [ 3.41481080e-09 -7.70375232e-10 -9.72798807e-10] [-3.41481080e-09 -7.70375232e-10 -9.72798807e-10] [ 3.41481080e-09 7.70375232e-10 -9.72798807e-10]] stress = [-7.96887487e-12 5.94610503e-12 2.20695681e-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 16:55:26 -480.347099 0.8680 BFGS: 1 16:55:26 -480.626684 0.8857 BFGS: 2 16:55:26 -481.212241 0.8293 BFGS: 3 16:55:27 -481.352986 0.5823 BFGS: 4 16:55:27 -481.433283 0.3637 BFGS: 5 16:55:27 -481.531315 0.4773 BFGS: 6 16:55:28 -481.643723 0.7073 BFGS: 7 16:55:28 -481.736261 0.4778 BFGS: 8 16:55:28 -481.774470 0.2021 BFGS: 9 16:55:28 -481.789775 0.1592 BFGS: 10 16:55:29 -481.801163 0.1723 BFGS: 11 16:55:29 -481.811570 0.1764 BFGS: 12 16:55:29 -481.820734 0.0956 BFGS: 13 16:55:29 -481.829347 0.1030 BFGS: 14 16:55:30 -481.837846 0.1258 BFGS: 15 16:55:30 -481.845854 0.1139 BFGS: 16 16:55:30 -481.853099 0.0826 BFGS: 17 16:55:31 -481.860316 0.0987 BFGS: 18 16:55:31 -481.867349 0.1120 BFGS: 19 16:55:31 -481.872552 0.1030 BFGS: 20 16:55:31 -481.875807 0.0613 BFGS: 21 16:55:31 -481.878549 0.0597 BFGS: 22 16:55:31 -481.881654 0.0867 BFGS: 23 16:55:32 -481.884395 0.0813 BFGS: 24 16:55:32 -481.885719 0.0329 BFGS: 25 16:55:33 -481.886143 0.0218 BFGS: 26 16:55:33 -481.886403 0.0317 BFGS: 27 16:55:33 -481.886808 0.0508 BFGS: 28 16:55:34 -481.887372 0.0567 BFGS: 29 16:55:34 -481.887966 0.0390 BFGS: 30 16:55:35 -481.888441 0.0241 BFGS: 31 16:55:35 -481.888781 0.0185 BFGS: 32 16:55:36 -481.889032 0.0182 BFGS: 33 16:55:36 -481.889232 0.0144 BFGS: 34 16:55:36 -481.889393 0.0140 BFGS: 35 16:55:37 -481.889533 0.0164 BFGS: 36 16:55:38 -481.889656 0.0194 BFGS: 37 16:55:38 -481.889770 0.0145 BFGS: 38 16:55:38 -481.889898 0.0143 BFGS: 39 16:55:39 -481.890056 0.0164 BFGS: 40 16:55:39 -481.890217 0.0185 BFGS: 41 16:55:39 -481.890337 0.0171 BFGS: 42 16:55:39 -481.890414 0.0103 BFGS: 43 16:55:39 -481.890473 0.0104 BFGS: 44 16:55:39 -481.890522 0.0092 BFGS: 45 16:55:40 -481.890550 0.0091 BFGS: 46 16:55:40 -481.890563 0.0093 BFGS: 47 16:55:40 -481.890573 0.0094 BFGS: 48 16:55:41 -481.890591 0.0092 BFGS: 49 16:55:41 -481.890621 0.0094 BFGS: 50 16:55:41 -481.890660 0.0085 BFGS: 51 16:55:41 -481.890696 0.0066 BFGS: 52 16:55:42 -481.890725 0.0056 BFGS: 53 16:55:42 -481.890751 0.0062 BFGS: 54 16:55:42 -481.890773 0.0057 BFGS: 55 16:55:42 -481.890789 0.0041 BFGS: 56 16:55:42 -481.890804 0.0040 BFGS: 57 16:55:42 -481.890822 0.0064 BFGS: 58 16:55:42 -481.890845 0.0079 BFGS: 59 16:55:43 -481.890862 0.0052 BFGS: 60 16:55:43 -481.890869 0.0027 BFGS: 61 16:55:43 -481.890872 0.0022 BFGS: 62 16:55:43 -481.890875 0.0029 BFGS: 63 16:55:43 -481.890879 0.0038 BFGS: 64 16:55:44 -481.890883 0.0030 BFGS: 65 16:55:44 -481.890885 0.0012 BFGS: 66 16:55:44 -481.890885 0.0013 BFGS: 67 16:55:44 -481.890885 0.0013 BFGS: 68 16:55:44 -481.890886 0.0013 BFGS: 69 16:55:44 -481.890886 0.0013 BFGS: 70 16:55:45 -481.890886 0.0013 BFGS: 71 16:55:45 -481.890887 0.0013 BFGS: 72 16:55:45 -481.890887 0.0013 BFGS: 73 16:55:45 -481.890887 0.0013 BFGS: 74 16:55:45 -481.890889 0.0021 BFGS: 75 16:55:45 -481.890891 0.0029 BFGS: 76 16:55:45 -481.890895 0.0032 BFGS: 77 16:55:46 -481.890900 0.0023 BFGS: 78 16:55:46 -481.890902 0.0014 BFGS: 79 16:55:46 -481.890903 0.0012 BFGS: 80 16:55:46 -481.890904 0.0009 BFGS: 81 16:55:46 -481.890904 0.0006 BFGS: 82 16:55:47 -481.890904 0.0003 BFGS: 83 16:55:47 -481.890904 0.0004 BFGS: 84 16:55:47 -481.890904 0.0005 BFGS: 85 16:55:47 -481.890904 0.0005 BFGS: 86 16:55:47 -481.890905 0.0008 BFGS: 87 16:55:48 -481.890905 0.0009 BFGS: 88 16:55:48 -481.890906 0.0006 BFGS: 89 16:55:48 -481.890906 0.0002 BFGS: 90 16:55:48 -481.890906 0.0001 BFGS: 91 16:55:48 -481.890906 0.0001 BFGS: 92 16:55:49 -481.890906 0.0001 BFGS: 93 16:55:49 -481.890906 0.0001 BFGS: 94 16:55:49 -481.890906 0.0001 BFGS: 95 16:55:50 -481.890906 0.0001 BFGS: 96 16:55:50 -481.890906 0.0000 BFGS: 97 16:55:50 -481.890906 0.0000 BFGS: 98 16:55:50 -481.890906 0.0000 BFGS: 99 16:55:50 -481.890906 0.0000 BFGS: 100 16:55:51 -481.890906 0.0000 BFGS: 101 16:55:51 -481.890906 0.0000 BFGS: 102 16:55:51 -481.890906 0.0000 BFGS: 103 16:55:51 -481.890906 0.0000 BFGS: 104 16:55:51 -481.890906 0.0000 BFGS: 105 16:55:51 -481.890906 0.0000 Minimization converged after 105 steps. Maximum force component: 6.032686666185284e-09 eV/Angstrom Maximum stress component: 1.6900197551194588e-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] [6.12422420e-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] [4.40810382e-37 6.92233366e-01 8.62765019e-01] [1.94838135e-36 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] [8.74503736e-38 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] [2.42445430e-38 6.20730583e-01 6.60912929e-01] [0.00000000e+00 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, 17.681307991257885, 5.178294282049716]) forces = [[ 0.00000000e+00 2.01369095e-09 -1.55754575e-09] [ 0.00000000e+00 -2.01369095e-09 -1.55754575e-09] [ 0.00000000e+00 2.01369095e-09 -1.55754575e-09] [ 0.00000000e+00 -2.01369095e-09 -1.55754575e-09] [ 0.00000000e+00 1.16304493e-09 1.94687328e-09] [ 0.00000000e+00 -1.16304493e-09 1.94687328e-09] [ 0.00000000e+00 1.16304493e-09 1.94687328e-09] [ 0.00000000e+00 -1.16304493e-09 1.94687328e-09] [ 3.54213230e-10 -2.78940379e-10 6.13659505e-11] [-3.54213230e-10 2.78940379e-10 6.13659505e-11] [ 3.54213230e-10 2.78940379e-10 6.13659505e-11] [-3.54213230e-10 -2.78940379e-10 6.13659505e-11] [ 3.54213230e-10 -2.78940379e-10 6.13659505e-11] [-3.54213230e-10 2.78940379e-10 6.13659505e-11] [ 3.54213230e-10 2.78940379e-10 6.13659505e-11] [-3.54213230e-10 -2.78940379e-10 6.13659505e-11] [ 1.58440984e-09 3.29639816e-09 -1.48112442e-11] [-1.58440984e-09 -3.29639816e-09 -1.48112442e-11] [ 1.58440984e-09 -3.29639816e-09 -1.48112442e-11] [-1.58440984e-09 3.29639816e-09 -1.48112442e-11] [ 1.58440984e-09 3.29639816e-09 -1.48112442e-11] [-1.58440984e-09 -3.29639816e-09 -1.48112442e-11] [ 1.58440984e-09 -3.29639816e-09 -1.48112442e-11] [-1.58440984e-09 3.29639816e-09 -1.48112442e-11] [ 3.99748464e-09 -1.22213383e-09 2.62533633e-10] [-3.99748464e-09 1.22213383e-09 2.62533633e-10] [ 3.99748464e-09 1.22213383e-09 2.62533633e-10] [-3.99748464e-09 -1.22213383e-09 2.62533633e-10] [ 3.99748464e-09 -1.22213383e-09 2.62533633e-10] [-3.99748464e-09 1.22213383e-09 2.62533633e-10] [ 3.99748464e-09 1.22213383e-09 2.62533633e-10] [-3.99748464e-09 -1.22213383e-09 2.62533633e-10] [-2.15790833e-10 3.19053702e-10 -3.44539224e-11] [ 2.15790833e-10 -3.19053702e-10 -3.44539224e-11] [-2.15790833e-10 -3.19053702e-10 -3.44539224e-11] [ 2.15790833e-10 3.19053702e-10 -3.44539224e-11] [-2.15790833e-10 3.19053702e-10 -3.44539224e-11] [ 2.15790833e-10 -3.19053702e-10 -3.44539224e-11] [-2.15790833e-10 -3.19053702e-10 -3.44539224e-11] [ 2.15790833e-10 3.19053702e-10 -3.44539224e-11] [ 5.15998676e-09 2.16803957e-09 6.70382203e-10] [-5.15998676e-09 -2.16803957e-09 6.70382203e-10] [ 5.15998676e-09 -2.16803957e-09 6.70382203e-10] [-5.15998676e-09 2.16803957e-09 6.70382203e-10] [ 5.15998676e-09 2.16803957e-09 6.70382203e-10] [-5.15998676e-09 -2.16803957e-09 6.70382203e-10] [ 5.15998676e-09 -2.16803957e-09 6.70382203e-10] [-5.15998676e-09 2.16803957e-09 6.70382203e-10] [ 0.00000000e+00 -6.03268667e-09 -1.60827375e-09] [ 0.00000000e+00 6.03268667e-09 -1.60827375e-09] [ 0.00000000e+00 -6.03268667e-09 -1.60827375e-09] [ 0.00000000e+00 6.03268667e-09 -1.60827375e-09] [ 0.00000000e+00 1.02327970e-09 -3.48364690e-10] [ 0.00000000e+00 -1.02327970e-09 -3.48364690e-10] [ 0.00000000e+00 1.02327970e-09 -3.48364690e-10] [ 0.00000000e+00 -1.02327970e-09 -3.48364690e-10] [-4.38534463e-09 -1.53863919e-09 3.32543647e-10] [ 4.38534463e-09 1.53863919e-09 3.32543647e-10] [-4.38534463e-09 1.53863919e-09 3.32543647e-10] [ 4.38534463e-09 -1.53863919e-09 3.32543647e-10] [-4.38534463e-09 -1.53863919e-09 3.32543647e-10] [ 4.38534463e-09 1.53863919e-09 3.32543647e-10] [-4.38534463e-09 1.53863919e-09 3.32543647e-10] [ 4.38534463e-09 -1.53863919e-09 3.32543647e-10] [ 2.97568086e-09 -1.51077303e-09 -4.93904809e-10] [-2.97568086e-09 1.51077303e-09 -4.93904809e-10] [ 2.97568086e-09 1.51077303e-09 -4.93904809e-10] [-2.97568086e-09 -1.51077303e-09 -4.93904809e-10] [ 2.97568086e-09 -1.51077303e-09 -4.93904809e-10] [-2.97568086e-09 1.51077303e-09 -4.93904809e-10] [ 2.97568086e-09 1.51077303e-09 -4.93904809e-10] [-2.97568086e-09 -1.51077303e-09 -4.93904809e-10]] stress = [ 9.47360277e-12 -1.69001976e-11 8.07626849e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.692929247947414 =============================================== 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