element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_120_ehi_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2025', '0.84391081', '0.75058335', '0.35573744', '0.68538494', '0.00035552703', '0.2502278', '0.14458054', '0.35501096', '0.18755014'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[7.5058335e-01 2.5058335e-01 0.0000000e+00] [8.5573744e-01 8.5573744e-01 2.5000000e-01] [1.8538494e-01 3.5552703e-04 5.0022780e-01] [6.4458054e-01 3.5501096e-01 4.3755014e-01]] spacegroup = 120 cell = [[10.2025, 0, 0], [0, 10.2025, 0], [0, 0, 8.61]] ========================================= Step Time Energy fmax BFGS: 0 18:06:04 -311.378249 1.0249 BFGS: 1 18:06:04 -311.545450 0.4442 BFGS: 2 18:06:04 -311.619280 0.3973 BFGS: 3 18:06:04 -311.738547 0.2672 BFGS: 4 18:06:04 -311.746360 0.2613 BFGS: 5 18:06:04 -311.796854 0.2224 BFGS: 6 18:06:04 -311.827162 0.1916 BFGS: 7 18:06:04 -311.840503 0.1666 BFGS: 8 18:06:04 -311.848555 0.1583 BFGS: 9 18:06:04 -311.863764 0.1471 BFGS: 10 18:06:04 -311.884318 0.1546 BFGS: 11 18:06:04 -311.904904 0.1264 BFGS: 12 18:06:04 -311.919940 0.1488 BFGS: 13 18:06:04 -311.930248 0.1402 BFGS: 14 18:06:04 -311.940833 0.1170 BFGS: 15 18:06:04 -311.952120 0.1332 BFGS: 16 18:06:05 -311.960919 0.2083 BFGS: 17 18:06:05 -311.970902 0.1910 BFGS: 18 18:06:05 -311.985906 0.1219 BFGS: 19 18:06:05 -311.995379 0.1526 BFGS: 20 18:06:05 -312.001570 0.1670 BFGS: 21 18:06:05 -312.015324 0.1856 BFGS: 22 18:06:05 -312.030773 0.2000 BFGS: 23 18:06:05 -312.047009 0.2114 BFGS: 24 18:06:05 -312.063150 0.2190 BFGS: 25 18:06:05 -312.079781 0.2260 BFGS: 26 18:06:05 -312.097412 0.2319 BFGS: 27 18:06:05 -312.116467 0.2453 BFGS: 28 18:06:05 -312.137232 0.2611 BFGS: 29 18:06:05 -312.159917 0.2758 BFGS: 30 18:06:05 -312.184667 0.2892 BFGS: 31 18:06:05 -312.211555 0.3013 BFGS: 32 18:06:05 -312.240587 0.3122 BFGS: 33 18:06:05 -312.271711 0.3220 BFGS: 34 18:06:05 -312.307642 0.3308 BFGS: 35 18:06:05 -312.342289 0.3395 BFGS: 36 18:06:05 -312.378947 0.3464 BFGS: 37 18:06:05 -312.416984 0.3520 BFGS: 38 18:06:05 -312.456641 0.3573 BFGS: 39 18:06:05 -312.497263 0.3610 BFGS: 40 18:06:05 -312.539209 0.3645 BFGS: 41 18:06:05 -312.581640 0.3663 BFGS: 42 18:06:05 -312.625281 0.3684 BFGS: 43 18:06:05 -312.668555 0.3677 BFGS: 44 18:06:05 -312.714770 0.3748 BFGS: 45 18:06:06 -312.759452 0.3789 BFGS: 46 18:06:06 -312.803892 0.3846 BFGS: 47 18:06:06 -312.847972 0.3917 BFGS: 48 18:06:06 -312.891559 0.4004 BFGS: 49 18:06:06 -312.934530 0.4110 BFGS: 50 18:06:06 -312.978678 0.4458 BFGS: 51 18:06:06 -313.018562 0.4499 BFGS: 52 18:06:06 -313.057486 0.4535 BFGS: 53 18:06:06 -313.095746 0.4643 BFGS: 54 18:06:06 -313.134128 0.4923 BFGS: 55 18:06:06 -313.172035 0.4947 BFGS: 56 18:06:06 -313.209943 0.5078 BFGS: 57 18:06:06 -313.238490 0.4832 BFGS: 58 18:06:06 -313.298619 0.7210 BFGS: 59 18:06:06 -313.353563 0.7312 BFGS: 60 18:06:06 -313.395588 2.5152 BFGS: 61 18:06:06 -313.446199 2.1856 BFGS: 62 18:06:06 -313.493587 1.9420 BFGS: 63 18:06:06 -313.541736 1.6422 BFGS: 64 18:06:06 -313.588210 1.3657 BFGS: 65 18:06:06 -313.633894 1.0736 BFGS: 66 18:06:06 -313.677930 0.7961 BFGS: 67 18:06:06 -313.718055 0.5529 BFGS: 68 18:06:06 -313.760912 0.5382 BFGS: 69 18:06:06 -313.804532 0.5354 BFGS: 70 18:06:07 -313.851699 0.6178 BFGS: 71 18:06:07 -313.905719 0.8523 BFGS: 72 18:06:07 -313.971448 1.0598 BFGS: 73 18:06:07 -314.052160 1.1728 BFGS: 74 18:06:07 -314.098804 1.1313 BFGS: 75 18:06:07 -314.121063 1.1354 BFGS: 76 18:06:07 -314.172694 1.0194 BFGS: 77 18:06:07 -314.209551 0.9001 BFGS: 78 18:06:07 -314.198095 1.4322 BFGS: 79 18:06:07 -314.238686 0.5982 BFGS: 80 18:06:07 -314.247764 0.4214 BFGS: 81 18:06:07 -314.259802 0.4793 BFGS: 82 18:06:07 -314.268496 0.2935 BFGS: 83 18:06:07 -314.287044 0.2871 BFGS: 84 18:06:07 -314.301928 0.3574 BFGS: 85 18:06:07 -314.315292 0.4578 BFGS: 86 18:06:07 -314.327865 0.5076 BFGS: 87 18:06:07 -314.340051 0.5182 BFGS: 88 18:06:07 -314.352101 0.4977 BFGS: 89 18:06:07 -314.364176 0.4527 BFGS: 90 18:06:07 -314.376380 0.3888 BFGS: 91 18:06:07 -314.388776 0.3108 BFGS: 92 18:06:08 -314.401393 0.2220 BFGS: 93 18:06:08 -314.414221 0.1761 BFGS: 94 18:06:08 -314.427175 0.1363 BFGS: 95 18:06:08 -314.439927 0.1188 BFGS: 96 18:06:08 -314.447235 0.1759 BFGS: 97 18:06:08 -314.449492 0.1528 BFGS: 98 18:06:08 -314.449806 0.1160 BFGS: 99 18:06:08 -314.449617 0.0834 BFGS: 100 18:06:08 -314.449474 0.0677 BFGS: 101 18:06:08 -314.449439 0.0311 BFGS: 102 18:06:08 -314.449557 0.0151 BFGS: 103 18:06:08 -314.449746 0.0183 BFGS: 104 18:06:08 -314.449846 0.0161 BFGS: 105 18:06:08 -314.449846 0.0163 BFGS: 106 18:06:08 -314.449802 0.0161 BFGS: 107 18:06:08 -314.449736 0.0154 BFGS: 108 18:06:08 -314.449639 0.0138 BFGS: 109 18:06:08 -314.449525 0.0108 BFGS: 110 18:06:08 -314.449454 0.0147 BFGS: 111 18:06:08 -314.449564 0.0152 BFGS: 112 18:06:09 -314.449915 0.0094 BFGS: 113 18:06:09 -314.450255 0.0036 BFGS: 114 18:06:09 -314.450378 0.0009 BFGS: 115 18:06:09 -314.450391 0.0003 BFGS: 116 18:06:09 -314.450390 0.0001 BFGS: 117 18:06:09 -314.450390 0.0000 BFGS: 118 18:06:09 -314.450390 0.0000 BFGS: 119 18:06:09 -314.450390 0.0000 BFGS: 120 18:06:09 -314.450390 0.0000 BFGS: 121 18:06:09 -314.450390 0.0000 Minimization converged after 121 steps. Maximum force component: 3.266586928439971e-09 eV/Angstrom Maximum stress component: 5.661392754420018e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.38535344e-01 3.38535344e-01 0.00000000e+00] [1.61464656e-01 6.61464656e-01 1.53470252e-33] [3.38535344e-01 1.61464656e-01 3.06940503e-33] [6.61464656e-01 8.38535344e-01 1.07429176e-32] [8.38535344e-01 6.61464656e-01 5.00000000e-01] [1.61464656e-01 3.38535344e-01 5.00000000e-01] [3.38535344e-01 8.38535344e-01 5.00000000e-01] [6.61464656e-01 1.61464656e-01 5.00000000e-01] [8.41214318e-01 8.41214318e-01 2.50000000e-01] [1.58785682e-01 1.58785682e-01 2.50000000e-01] [8.41214318e-01 1.58785682e-01 7.50000000e-01] [1.58785682e-01 8.41214318e-01 7.50000000e-01] [3.41214318e-01 3.41214318e-01 7.50000000e-01] [6.58785682e-01 6.58785682e-01 7.50000000e-01] [3.41214318e-01 6.58785682e-01 2.50000000e-01] [6.58785682e-01 3.41214318e-01 2.50000000e-01] [1.73921809e-01 6.44877431e-02 5.57856782e-01] [8.26078191e-01 9.35512257e-01 5.57856782e-01] [6.44877431e-02 8.26078191e-01 4.42143218e-01] [9.35512257e-01 1.73921809e-01 4.42143218e-01] [1.73921809e-01 9.35512257e-01 5.78567823e-02] [8.26078191e-01 6.44877431e-02 5.78567823e-02] [6.44877431e-02 1.73921809e-01 9.42143218e-01] [9.35512257e-01 8.26078191e-01 9.42143218e-01] [6.73921809e-01 5.64487743e-01 5.78567823e-02] [3.26078191e-01 4.35512257e-01 5.78567823e-02] [5.64487743e-01 3.26078191e-01 9.42143218e-01] [4.35512257e-01 6.73921809e-01 9.42143218e-01] [6.73921809e-01 4.35512257e-01 5.57856782e-01] [3.26078191e-01 5.64487743e-01 5.57856782e-01] [5.64487743e-01 6.73921809e-01 4.42143218e-01] [4.35512257e-01 3.26078191e-01 4.42143218e-01] [6.06035500e-01 3.17186421e-01 4.37538827e-01] [3.93964500e-01 6.82813579e-01 4.37538827e-01] [3.17186421e-01 3.93964500e-01 5.62461173e-01] [6.82813579e-01 6.06035500e-01 5.62461173e-01] [6.06035500e-01 6.82813579e-01 9.37538827e-01] [3.93964500e-01 3.17186421e-01 9.37538827e-01] [3.17186421e-01 6.06035500e-01 6.24611731e-02] [6.82813579e-01 3.93964500e-01 6.24611731e-02] [1.06035500e-01 8.17186421e-01 9.37538827e-01] [8.93964500e-01 1.82813579e-01 9.37538827e-01] [8.17186421e-01 8.93964500e-01 6.24611731e-02] [1.82813579e-01 1.06035500e-01 6.24611731e-02] [1.06035500e-01 1.82813579e-01 4.37538827e-01] [8.93964500e-01 8.17186421e-01 4.37538827e-01] [8.17186421e-01 1.06035500e-01 5.62461173e-01] [1.82813579e-01 8.93964500e-01 5.62461173e-01]] cellpar = Cell([[9.367977101828403, -3.852469091430102e-36, 2.986294927351558e-38], [7.490100736194728e-36, 9.367977101828435, -5.230323014182558e-17], [5.115273741921439e-36, -1.6751039172128367e-15, 8.03149242732014]]) forces = [[ 8.87293557e-10 8.87293557e-10 -4.95313978e-27] [-8.87293557e-10 -8.87293557e-10 4.95393174e-27] [ 8.87293557e-10 -8.87293557e-10 4.95551568e-27] [-8.87293557e-10 8.87293557e-10 -4.95234781e-27] [ 8.87293557e-10 -8.87293557e-10 4.95432773e-27] [-8.87293557e-10 8.87293557e-10 -4.95472371e-27] [ 8.87293557e-10 8.87293557e-10 -4.95422873e-27] [-8.87293557e-10 -8.87293557e-10 4.95393174e-27] [-1.04239566e-09 -1.04239566e-09 5.81989680e-27] [ 1.04239566e-09 1.04239566e-09 -5.82029278e-27] [-1.04239566e-09 1.04239566e-09 -5.81910483e-27] [ 1.04239566e-09 -1.04239566e-09 5.82068877e-27] [-1.04239566e-09 -1.04239566e-09 5.81989680e-27] [ 1.04239566e-09 1.04239566e-09 -5.81910483e-27] [-1.04239566e-09 1.04239566e-09 -5.81989680e-27] [ 1.04239566e-09 -1.04239566e-09 5.81989680e-27] [ 9.30369609e-10 -2.21887718e-09 3.10308817e-10] [-9.30369609e-10 2.21887718e-09 3.10308817e-10] [-2.21887718e-09 -9.30369609e-10 -3.10308817e-10] [ 2.21887718e-09 9.30369609e-10 -3.10308817e-10] [ 9.30369609e-10 2.21887718e-09 3.10308817e-10] [-9.30369609e-10 -2.21887718e-09 3.10308817e-10] [-2.21887718e-09 9.30369609e-10 -3.10308817e-10] [ 2.21887718e-09 -9.30369609e-10 -3.10308817e-10] [ 9.30369609e-10 -2.21887718e-09 3.10308817e-10] [-9.30369609e-10 2.21887718e-09 3.10308817e-10] [-2.21887718e-09 -9.30369609e-10 -3.10308817e-10] [ 2.21887718e-09 9.30369609e-10 -3.10308817e-10] [ 9.30369609e-10 2.21887718e-09 3.10308817e-10] [-9.30369609e-10 -2.21887718e-09 3.10308817e-10] [-2.21887718e-09 9.30369609e-10 -3.10308817e-10] [ 2.21887718e-09 -9.30369609e-10 -3.10308817e-10] [-3.26658693e-09 -2.20521082e-10 5.79516675e-10] [ 3.26658693e-09 2.20521082e-10 5.79516675e-10] [-2.20521082e-10 3.26658693e-09 -5.79516675e-10] [ 2.20521082e-10 -3.26658693e-09 -5.79516675e-10] [-3.26658693e-09 2.20521082e-10 5.79516675e-10] [ 3.26658693e-09 -2.20521082e-10 5.79516675e-10] [-2.20521082e-10 -3.26658693e-09 -5.79516675e-10] [ 2.20521082e-10 3.26658693e-09 -5.79516675e-10] [-3.26658693e-09 -2.20521082e-10 5.79516675e-10] [ 3.26658693e-09 2.20521082e-10 5.79516675e-10] [-2.20521082e-10 3.26658693e-09 -5.79516675e-10] [ 2.20521082e-10 -3.26658693e-09 -5.79516675e-10] [-3.26658693e-09 2.20521082e-10 5.79516675e-10] [ 3.26658693e-09 -2.20521082e-10 5.79516675e-10] [-2.20521082e-10 -3.26658693e-09 -5.79516675e-10] [ 2.20521082e-10 3.26658693e-09 -5.79516675e-10]] stress = [-3.02542806e-11 -3.02542806e-11 -5.66139275e-11 -1.69073413e-26 -7.23409388e-48 9.57049441e-65] energy per atom = -6.455043167484878 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0