element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_4c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0382', '1.1901196', '0.78304112', '80.0886', '0.81146923', '0.9742149', '0.43188016', '0.69401684', '0.19172755', '0.76169962', '0.81994213', '0.92906867', '0.92873698', '0.50133182', '0.90628269', '0.2498968', '0.70528806', '0.00048762245', '0.71739382', '0.26557668', '0.87432857', '0.78824212'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[1.8853077e-01 9.7421490e-01 5.6811984e-01] [3.0598316e-01 1.9172755e-01 2.3830038e-01] [1.8005787e-01 9.2906867e-01 7.1263020e-02] [4.9866818e-01 9.0628269e-01 7.5010320e-01] [2.9471194e-01 4.8762245e-04 2.8260618e-01] [7.3442332e-01 8.7432857e-01 2.1175788e-01]] spacegroup = 5 cell = [[7.0382, 0, 0], [0, 8.3763, 0], [0.94861586020801, 0, 5.4289458820071]] ========================================= Step Time Energy fmax BFGS: 0 15:47:52 -149.316099 4.935621 BFGS: 1 15:47:52 -152.191864 6.527324 BFGS: 2 15:47:53 -151.169041 5.509886 BFGS: 3 15:47:53 -152.152298 5.221445 BFGS: 4 15:47:54 -152.264578 16.326541 BFGS: 5 15:47:54 -151.752152 6.682710 BFGS: 6 15:47:55 -152.863370 2.515319 BFGS: 7 15:47:56 -153.147784 5.906210 BFGS: 8 15:47:56 -152.409763 7.369049 BFGS: 9 15:47:57 -153.581807 6.180700 BFGS: 10 15:47:58 -153.664573 7.634254 BFGS: 11 15:47:58 -154.128870 9.516648 BFGS: 12 15:47:58 -154.664041 3.962819 BFGS: 13 15:47:58 -154.921550 1.980695 BFGS: 14 15:47:59 -155.011607 1.131414 BFGS: 15 15:47:59 -155.079199 0.453585 BFGS: 16 15:47:59 -155.104163 0.847644 BFGS: 17 15:48:00 -155.143309 1.465261 BFGS: 18 15:48:00 -155.182609 1.524360 BFGS: 19 15:48:01 -155.217827 1.526584 BFGS: 20 15:48:01 -155.252448 1.493639 BFGS: 21 15:48:01 -155.286231 1.445483 BFGS: 22 15:48:01 -155.320494 1.387031 BFGS: 23 15:48:02 -155.354085 1.317240 BFGS: 24 15:48:03 -155.386702 1.240035 BFGS: 25 15:48:03 -155.417976 1.159321 BFGS: 26 15:48:04 -155.448079 1.081829 BFGS: 27 15:48:05 -155.477783 1.003245 BFGS: 28 15:48:06 -155.506504 0.932120 BFGS: 29 15:48:07 -155.535403 0.869235 BFGS: 30 15:48:08 -155.564073 0.806453 BFGS: 31 15:48:09 -155.591678 0.746280 BFGS: 32 15:48:09 -155.619874 0.684533 BFGS: 33 15:48:09 -155.645680 0.617859 BFGS: 34 15:48:10 -155.670751 0.547789 BFGS: 35 15:48:10 -155.695147 0.483670 BFGS: 36 15:48:11 -155.718600 0.431075 BFGS: 37 15:48:12 -155.741077 0.404699 BFGS: 38 15:48:13 -155.762555 0.389663 BFGS: 39 15:48:13 -155.782338 0.376069 BFGS: 40 15:48:14 -155.801158 0.357314 BFGS: 41 15:48:15 -155.818565 0.334468 BFGS: 42 15:48:16 -155.834943 0.307989 BFGS: 43 15:48:16 -155.849577 0.278235 BFGS: 44 15:48:17 -155.862475 0.255863 BFGS: 45 15:48:18 -155.873807 0.231201 BFGS: 46 15:48:18 -155.883634 0.204632 BFGS: 47 15:48:19 -155.892139 0.173395 BFGS: 48 15:48:19 -155.899562 0.154053 BFGS: 49 15:48:20 -155.906916 0.182447 BFGS: 50 15:48:20 -155.912327 0.192533 BFGS: 51 15:48:21 -155.918595 0.224255 BFGS: 52 15:48:21 -155.926956 0.273353 BFGS: 53 15:48:22 -155.938911 0.410045 BFGS: 54 15:48:22 -155.948722 0.351080 BFGS: 55 15:48:23 -155.953977 0.342574 BFGS: 56 15:48:23 -155.957574 0.169278 BFGS: 57 15:48:24 -155.959940 0.138477 BFGS: 58 15:48:24 -155.963879 0.263172 BFGS: 59 15:48:25 -155.968838 0.257214 BFGS: 60 15:48:25 -155.973139 0.240698 BFGS: 61 15:48:26 -155.977345 0.172516 BFGS: 62 15:48:26 -155.980924 0.167052 BFGS: 63 15:48:27 -155.984246 0.194317 BFGS: 64 15:48:28 -155.986721 0.177037 BFGS: 65 15:48:28 -155.988416 0.103286 BFGS: 66 15:48:29 -155.990093 0.101552 BFGS: 67 15:48:29 -155.992321 0.219042 BFGS: 68 15:48:30 -155.995467 0.331195 BFGS: 69 15:48:30 -155.999609 0.351723 BFGS: 70 15:48:31 -156.003810 0.291691 BFGS: 71 15:48:32 -156.008342 0.189295 BFGS: 72 15:48:33 -156.012201 0.104047 BFGS: 73 15:48:33 -156.015633 0.128467 BFGS: 74 15:48:34 -156.017346 0.117252 BFGS: 75 15:48:34 -156.018187 0.105320 BFGS: 76 15:48:35 -156.019077 0.083395 BFGS: 77 15:48:36 -156.019747 0.076865 BFGS: 78 15:48:36 -156.020433 0.121684 BFGS: 79 15:48:37 -156.021099 0.115852 BFGS: 80 15:48:37 -156.021926 0.094104 BFGS: 81 15:48:38 -156.022348 0.103814 BFGS: 82 15:48:39 -156.023178 0.067149 BFGS: 83 15:48:39 -156.023728 0.059045 BFGS: 84 15:48:40 -156.024804 0.100685 BFGS: 85 15:48:41 -156.026016 0.166639 BFGS: 86 15:48:41 -156.027896 0.163447 BFGS: 87 15:48:42 -156.029727 0.061422 BFGS: 88 15:48:43 -156.030918 0.059126 BFGS: 89 15:48:43 -156.032094 0.081994 BFGS: 90 15:48:43 -156.033923 0.084625 BFGS: 91 15:48:44 -156.035219 0.110487 BFGS: 92 15:48:45 -156.035772 0.081439 BFGS: 93 15:48:45 -156.035963 0.059647 BFGS: 94 15:48:46 -156.036302 0.060876 BFGS: 95 15:48:46 -156.036955 0.059658 BFGS: 96 15:48:47 -156.037854 0.072883 BFGS: 97 15:48:48 -156.038940 0.096545 BFGS: 98 15:48:48 -156.040374 0.150188 BFGS: 99 15:48:49 -156.042393 0.203140 BFGS: 100 15:48:49 -156.044481 0.230538 BFGS: 101 15:48:50 -156.046581 0.237535 BFGS: 102 15:48:50 -156.048582 0.228698 BFGS: 103 15:48:51 -156.050380 0.208600 BFGS: 104 15:48:51 -156.051909 0.181197 BFGS: 105 15:48:51 -156.053150 0.149891 BFGS: 106 15:48:52 -156.054111 0.117367 BFGS: 107 15:48:52 -156.054821 0.085875 BFGS: 108 15:48:53 -156.055319 0.057955 BFGS: 109 15:48:53 -156.055647 0.039395 BFGS: 110 15:48:53 -156.055847 0.039222 BFGS: 111 15:48:54 -156.055978 0.052232 BFGS: 112 15:48:54 -156.056092 0.059368 BFGS: 113 15:48:55 -156.056254 0.054768 BFGS: 114 15:48:55 -156.056359 0.070396 BFGS: 115 15:48:56 -156.056407 0.025100 BFGS: 116 15:48:56 -156.056435 0.070515 BFGS: 117 15:48:57 -156.056440 0.048286 BFGS: 118 15:48:57 -156.056412 0.025247 BFGS: 119 15:48:58 -156.056422 0.024785 BFGS: 120 15:48:58 -156.056440 0.025757 BFGS: 121 15:48:59 -156.056452 0.026310 BFGS: 122 15:48:59 -156.056469 0.027540 BFGS: 123 15:48:59 -156.056474 0.028064 BFGS: 124 15:49:00 -156.056471 0.028686 BFGS: 125 15:49:00 -156.056461 0.029014 BFGS: 126 15:49:00 -156.056442 0.029436 BFGS: 127 15:49:01 -156.056417 0.029718 BFGS: 128 15:49:01 -156.056386 0.029950 BFGS: 129 15:49:02 -156.056353 0.029840 BFGS: 130 15:49:02 -156.056333 0.029021 BFGS: 131 15:49:03 -156.056372 0.026567 BFGS: 132 15:49:03 -156.056482 0.023339 BFGS: 133 15:49:03 -156.056645 0.019244 BFGS: 134 15:49:03 -156.056842 0.015659 BFGS: 135 15:49:03 -156.057054 0.012841 BFGS: 136 15:49:03 -156.057267 0.005903 BFGS: 137 15:49:04 -156.057289 0.001719 BFGS: 138 15:49:04 -156.057299 0.001514 BFGS: 139 15:49:04 -156.057298 0.001130 BFGS: 140 15:49:04 -156.057297 0.000093 BFGS: 141 15:49:04 -156.057297 0.000073 BFGS: 142 15:49:04 -156.057297 0.000044 BFGS: 143 15:49:04 -156.057297 0.000007 BFGS: 144 15:49:04 -156.057297 0.000004 BFGS: 145 15:49:04 -156.057297 0.000001 BFGS: 146 15:49:04 -156.057297 0.000000 BFGS: 147 15:49:04 -156.057297 0.000000 BFGS: 148 15:49:04 -156.057297 0.000000 BFGS: 149 15:49:04 -156.057297 0.000000 Minimization converged after 149 steps. Maximum force component: 3.5132917415526315e-09 eV/Angstrom Maximum stress component: 1.4568275018390113e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.20980365 0.97296423 0.50101826] [0.79019635 0.97296423 0.49898174] [0.70980365 0.47296423 0.50101826] [0.29019635 0.47296423 0.49898174] [0.37071834 0.19994186 0.25 ] [0.62928166 0.19994186 0.75 ] [0.87071834 0.69994186 0.25 ] [0.12928166 0.69994186 0.75 ] [0.20980365 0.97296423 0.99898174] [0.79019635 0.97296423 0.00101826] [0.70980365 0.47296423 0.99898174] [0.29019635 0.47296423 0.00101826] [0.49206504 0.86258963 0.75 ] [0.50793496 0.86258963 0.25 ] [0.99206504 0.36258963 0.75 ] [0.00793496 0.36258963 0.25 ] [0.32710319 0.99512426 0.25 ] [0.67289681 0.99512426 0.75 ] [0.82710319 0.49512426 0.25 ] [0.17289681 0.49512426 0.75 ] [0.73831195 0.8725258 0.25 ] [0.26168805 0.8725258 0.75 ] [0.23831195 0.3725258 0.25 ] [0.76168805 0.3725258 0.75 ]] cellpar = Cell([[6.9440240518424545, -1.9984394313298586e-18, -0.5636932138842863], [-4.335070951826002e-18, 7.659565741050798, -2.0456405032681396e-17], [0.4430936035644584, -1.2859529408004137e-17, 5.4583815658223624]]) forces = [[-4.79246425e-10 1.93108208e-10 1.84424220e-10] [ 4.79246425e-10 1.93108208e-10 -1.84424220e-10] [-4.79246425e-10 1.93108208e-10 1.84424220e-10] [ 4.79246425e-10 1.93108208e-10 -1.84424220e-10] [ 6.75334994e-10 1.69331012e-09 -8.31233285e-10] [-6.75334994e-10 1.69331012e-09 8.31233285e-10] [ 6.75334994e-10 1.69331012e-09 -8.31233285e-10] [-6.75334994e-10 1.69331012e-09 8.31233285e-10] [ 3.39219702e-10 4.56162887e-10 -1.22542287e-11] [-3.39219702e-10 4.56162887e-10 1.22542287e-11] [ 3.39219702e-10 4.56162887e-10 -1.22542287e-11] [-3.39219702e-10 4.56162887e-10 1.22542287e-11] [ 2.61801809e-10 3.91242059e-10 1.22244057e-10] [-2.61801809e-10 3.91242059e-10 -1.22244057e-10] [ 2.61801809e-10 3.91242059e-10 1.22244057e-10] [-2.61801809e-10 3.91242059e-10 -1.22244057e-10] [-2.38052015e-09 -3.29369880e-09 -2.37458582e-09] [ 2.38052015e-09 -3.29369880e-09 2.37458582e-09] [-2.38052015e-09 -3.29369880e-09 -2.37458582e-09] [ 2.38052015e-09 -3.29369880e-09 2.37458582e-09] [ 1.39789334e-10 5.59881025e-10 -3.51329174e-09] [-1.39789334e-10 5.59881025e-10 3.51329174e-09] [ 1.39789334e-10 5.59881025e-10 -3.51329174e-09] [-1.39789334e-10 5.59881025e-10 3.51329174e-09]] stress = [-6.90522587e-11 -4.66095087e-11 1.45682750e-10 2.50137545e-29 5.46403882e-11 -8.88744501e-30] energy per atom = -6.406380757533931 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_5_4c_2c, while relaxed is A2B_oC24_40_2bc_2b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.