element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_6_2a2b2c_2a2b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3728', '1.0527472', '0.92179124', '108.6416', '0.77475755', '0.70971543', '0.51267053', '0.15052198', '0.77393292', '0.041369096', '0.48716754', '0.47040168', '0.30313307', '0.099947193', '0.7862093', '0.64365811', '0.97245935', '0.98791849', '0.46239171', '0.45649034', '0.35724704', '0.24558958', '0.54383764', '0.89788197', '0.73755617', '0.1401012'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.29028457 0. 0.77475755] [0.84947802 0. 0.51267053] [0.90005281 0.5 0.30313307] [0.35634189 0.5 0.7862093 ] [0.45616236 0.24558958 0.35724704] [0.8598988 0.73755617 0.89788197] [0.9586309 0. 0.77393292] [0.52959832 0. 0.48716754] [0.01208151 0.5 0.97245935] [0.54350966 0.5 0.46239171]] spacegroup = 6 cell = [[4.9526, 0, 0], [0, 5.6562, 0], [1.7174013305719, 0, 5.0909245240673]] ========================================= Step Time Energy fmax BFGS: 0 15:56:41 -71.824329 33.282251 BFGS: 1 15:56:41 -72.384105 3.768401 BFGS: 2 15:56:41 -72.854646 4.111908 BFGS: 3 15:56:41 -73.856863 21.921213 BFGS: 4 15:56:42 -74.401276 12.455005 BFGS: 5 15:56:42 -75.268386 17.232191 BFGS: 6 15:56:43 -75.463588 26.033690 BFGS: 7 15:56:43 -75.578925 6.216345 BFGS: 8 15:56:44 -75.790732 8.615857 BFGS: 9 15:56:44 -75.876816 11.893456 BFGS: 10 15:56:45 -75.962884 10.464684 BFGS: 11 15:56:45 -76.019399 9.385900 BFGS: 12 15:56:46 -76.103561 6.585235 BFGS: 13 15:56:46 -76.143723 5.483331 BFGS: 14 15:56:47 -76.170919 4.957338 BFGS: 15 15:56:47 -76.200291 4.345076 BFGS: 16 15:56:48 -76.212590 4.039398 BFGS: 17 15:56:48 -76.229114 3.359672 BFGS: 18 15:56:48 -76.247613 2.302216 BFGS: 19 15:56:49 -76.264496 1.419246 BFGS: 20 15:56:49 -76.288554 0.808852 BFGS: 21 15:56:50 -76.329722 1.504932 BFGS: 22 15:56:50 -75.979735 30.630908 BFGS: 23 15:56:51 -76.358498 1.169330 BFGS: 24 15:56:51 -76.370090 1.058151 BFGS: 25 15:56:51 -76.383865 1.615384 BFGS: 26 15:56:52 -76.386136 0.929129 BFGS: 27 15:56:52 -76.388492 0.883241 BFGS: 28 15:56:52 -76.389416 0.611133 BFGS: 29 15:56:53 -76.391392 0.118199 BFGS: 30 15:56:53 -76.392225 0.154622 BFGS: 31 15:56:53 -76.392945 0.144039 BFGS: 32 15:56:54 -76.393623 0.109504 BFGS: 33 15:56:54 -76.394449 0.232762 BFGS: 34 15:56:55 -76.395268 0.382286 BFGS: 35 15:56:55 -76.396066 0.438343 BFGS: 36 15:56:55 -76.396978 0.378453 BFGS: 37 15:56:56 -76.398278 0.281501 BFGS: 38 15:56:56 -76.400122 0.403748 BFGS: 39 15:56:57 -76.402376 0.654343 BFGS: 40 15:56:57 -76.404631 0.663589 BFGS: 41 15:56:57 -76.406681 0.482971 BFGS: 42 15:56:58 -76.408761 0.312498 BFGS: 43 15:56:58 -76.410972 0.448273 BFGS: 44 15:56:58 -76.413078 0.567910 BFGS: 45 15:56:58 -76.415062 0.568397 BFGS: 46 15:56:59 -76.416835 0.431482 BFGS: 47 15:56:59 -76.418140 0.260810 BFGS: 48 15:56:59 -76.419377 0.324997 BFGS: 49 15:57:00 -76.420550 0.433821 BFGS: 50 15:57:01 -76.421856 0.403501 BFGS: 51 15:57:01 -76.423225 0.238911 BFGS: 52 15:57:01 -76.424526 0.153305 BFGS: 53 15:57:02 -76.425745 0.152310 BFGS: 54 15:57:02 -76.427128 0.260142 BFGS: 55 15:57:02 -76.428749 0.355077 BFGS: 56 15:57:03 -76.430099 0.204764 BFGS: 57 15:57:03 -76.430744 0.371808 BFGS: 58 15:57:03 -76.431234 0.085749 BFGS: 59 15:57:04 -76.431368 0.140554 BFGS: 60 15:57:04 -76.431657 0.097955 BFGS: 61 15:57:04 -76.431696 0.031444 BFGS: 62 15:57:04 -76.431711 0.017233 BFGS: 63 15:57:04 -76.431723 0.016045 BFGS: 64 15:57:04 -76.431736 0.019911 BFGS: 65 15:57:04 -76.431751 0.022648 BFGS: 66 15:57:05 -76.431770 0.027336 BFGS: 67 15:57:05 -76.431784 0.026564 BFGS: 68 15:57:05 -76.431786 0.025619 BFGS: 69 15:57:05 -76.431778 0.022726 BFGS: 70 15:57:06 -76.431771 0.022275 BFGS: 71 15:57:06 -76.431765 0.022253 BFGS: 72 15:57:06 -76.431766 0.026735 BFGS: 73 15:57:06 -76.431777 0.028102 BFGS: 74 15:57:06 -76.431797 0.025525 BFGS: 75 15:57:06 -76.431811 0.013845 BFGS: 76 15:57:06 -76.431814 0.008171 BFGS: 77 15:57:06 -76.431810 0.003191 BFGS: 78 15:57:06 -76.431807 0.001267 BFGS: 79 15:57:06 -76.431805 0.001647 BFGS: 80 15:57:06 -76.431804 0.001553 BFGS: 81 15:57:06 -76.431804 0.001782 BFGS: 82 15:57:06 -76.431804 0.002529 BFGS: 83 15:57:06 -76.431806 0.002311 BFGS: 84 15:57:06 -76.431808 0.001304 BFGS: 85 15:57:06 -76.431809 0.000336 BFGS: 86 15:57:06 -76.431809 0.000113 BFGS: 87 15:57:06 -76.431809 0.000033 BFGS: 88 15:57:06 -76.431809 0.000011 BFGS: 89 15:57:06 -76.431809 0.000001 BFGS: 90 15:57:06 -76.431809 0.000000 BFGS: 91 15:57:06 -76.431809 0.000000 BFGS: 92 15:57:07 -76.431809 0.000000 BFGS: 93 15:57:07 -76.431809 0.000000 BFGS: 94 15:57:07 -76.431809 0.000000 BFGS: 95 15:57:07 -76.431809 0.000000 BFGS: 96 15:57:07 -76.431809 0.000000 BFGS: 97 15:57:07 -76.431809 0.000000 Minimization converged after 97 steps. Maximum force component: 9.263680328279509e-09 eV/Angstrom Maximum stress component: 1.2294169487515985e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.55509897e-01 3.34968259e-34 7.59637128e-01] [8.52059244e-01 1.00490478e-33 5.32981044e-01] [9.00868977e-01 5.00000000e-01 2.60266757e-01] [3.63000407e-01 5.00000000e-01 7.69302588e-01] [4.84197276e-01 2.42352853e-01 3.85788925e-01] [4.84197276e-01 7.57647147e-01 3.85788925e-01] [8.56221763e-01 7.36476889e-01 8.95484585e-01] [8.56221763e-01 2.63523111e-01 8.95484585e-01] [9.14357736e-01 2.88072703e-33 7.87597253e-01] [5.44236243e-01 1.07189843e-33 5.00834589e-01] [7.87011322e-03 5.00000000e-01 9.47420370e-01] [5.53359304e-01 5.00000000e-01 4.62393241e-01]] cellpar = Cell([[4.90498178017323, 3.518263720507881e-18, 0.25121792170557095], [4.343463593481368e-18, 5.749589376353096, 4.432129996877121e-18], [1.964093277261263, 4.904659024652748e-18, 5.374189479813843]]) forces = [[-2.12410857e-10 3.80233826e-27 5.95490576e-09] [ 7.80395401e-09 7.04252216e-27 2.57933021e-09] [ 3.38116800e-09 2.14825367e-27 -2.44695089e-10] [ 2.43513887e-09 5.91042413e-28 -1.61860370e-09] [-1.54448540e-09 4.63454066e-09 -2.46081178e-09] [-1.54448540e-09 -4.63454066e-09 -2.46081178e-09] [-2.47834242e-09 1.68459706e-09 6.30469914e-10] [-2.47834242e-09 -1.68459706e-09 6.30469914e-10] [ 2.84537345e-10 -5.94642658e-27 -9.26368033e-09] [-3.11890654e-09 4.36789339e-28 3.87396715e-09] [ 8.18335122e-10 5.09756354e-28 -7.45794262e-11] [-3.34615614e-09 -6.59746846e-28 2.45406317e-09]] stress = [ 4.27394400e-12 -1.22941695e-10 6.19691853e-12 1.80450811e-29 4.89181997e-12 -1.23769785e-28] energy per atom = -6.273310786372821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0