element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_7_4a_2a 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: ['4.2961', '0.98950211', '1.9382696', '120.3224', '0.66434967', '0.28960781', '0.4282055', '0.33782167', '0.31314343', '0.60853798', '0.86224246', '0.21007071', '0.11602385', '0.0063323049', '0.24773648', '0.83575737', '0.98277966', '0.44807756', '0.9954746', '0.69910424', '0.14268027', '0.62081069'] 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 = [[0.80793867 0.28960781 0.23614417] [0.12074571 0.31314343 0.72928369] [0.63019476 0.21007071 0.74621861] [0.33481756 0.24773648 0.17057493] [0.99183046 0.44807756 0.98730506] [0.45748286 0.14268027 0.07829355]] spacegroup = 7 cell = [[7.1884, 0, 0], [0, 4.251, 0], [-7.2434886474401, 0, 4.2957577287839]] ========================================= Step Time Energy fmax BFGS: 0 16:30:36 -72.142251 3.8434 BFGS: 1 16:30:36 -72.707627 2.6450 BFGS: 2 16:30:36 -73.137710 6.0030 BFGS: 3 16:30:37 -73.508746 1.7075 BFGS: 4 16:30:37 -73.658390 2.5336 BFGS: 5 16:30:37 -73.848781 1.4568 BFGS: 6 16:30:37 -73.963859 0.4371 BFGS: 7 16:30:37 -73.988264 0.5636 BFGS: 8 16:30:37 -74.014999 0.5908 BFGS: 9 16:30:37 -74.082064 0.5335 BFGS: 10 16:30:37 -74.127255 0.4773 BFGS: 11 16:30:37 -74.159512 0.4692 BFGS: 12 16:30:38 -74.184373 0.4979 BFGS: 13 16:30:38 -74.205578 0.4592 BFGS: 14 16:30:38 -74.226163 0.4571 BFGS: 15 16:30:38 -74.246364 0.3897 BFGS: 16 16:30:38 -74.263646 0.4123 BFGS: 17 16:30:38 -74.284569 0.4935 BFGS: 18 16:30:38 -74.303577 0.5043 BFGS: 19 16:30:38 -74.327820 0.2621 BFGS: 20 16:30:39 -74.343849 0.2829 BFGS: 21 16:30:40 -74.352362 0.1635 BFGS: 22 16:30:40 -74.355552 0.1400 BFGS: 23 16:30:41 -74.358325 0.1330 BFGS: 24 16:30:42 -74.363567 0.2162 BFGS: 25 16:30:42 -74.368404 0.3554 BFGS: 26 16:30:43 -74.372821 0.3770 BFGS: 27 16:30:44 -74.376966 0.2600 BFGS: 28 16:30:45 -74.381967 0.1590 BFGS: 29 16:30:45 -74.388771 0.3303 BFGS: 30 16:30:45 -74.393413 0.2436 BFGS: 31 16:30:46 -74.394987 0.1320 BFGS: 32 16:30:46 -74.395689 0.0736 BFGS: 33 16:30:47 -74.396794 0.0562 BFGS: 34 16:30:47 -74.397738 0.0848 BFGS: 35 16:30:48 -74.398290 0.0985 BFGS: 36 16:30:48 -74.398716 0.0879 BFGS: 37 16:30:49 -74.399174 0.0650 BFGS: 38 16:30:50 -74.399796 0.1139 BFGS: 39 16:30:50 -74.400528 0.1990 BFGS: 40 16:30:51 -74.401079 0.1736 BFGS: 41 16:30:52 -74.401488 0.1225 BFGS: 42 16:30:53 -74.402051 0.0647 BFGS: 43 16:30:53 -74.402690 0.0443 BFGS: 44 16:30:54 -74.403069 0.0830 BFGS: 45 16:30:54 -74.403250 0.0950 BFGS: 46 16:30:55 -74.403463 0.0920 BFGS: 47 16:30:55 -74.403811 0.0665 BFGS: 48 16:30:56 -74.404324 0.0607 BFGS: 49 16:30:57 -74.404981 0.0908 BFGS: 50 16:30:57 -74.405153 0.0723 BFGS: 51 16:30:57 -74.405388 0.0501 BFGS: 52 16:30:58 -74.405580 0.0352 BFGS: 53 16:30:58 -74.405747 0.0279 BFGS: 54 16:30:59 -74.405848 0.0294 BFGS: 55 16:30:59 -74.405888 0.0206 BFGS: 56 16:31:00 -74.405914 0.0152 BFGS: 57 16:31:00 -74.405946 0.0184 BFGS: 58 16:31:00 -74.405998 0.0443 BFGS: 59 16:31:01 -74.406055 0.0585 BFGS: 60 16:31:01 -74.406078 0.0366 BFGS: 61 16:31:02 -74.406083 0.0073 BFGS: 62 16:31:02 -74.406096 0.0071 BFGS: 63 16:31:03 -74.406107 0.0118 BFGS: 64 16:31:03 -74.406125 0.0163 BFGS: 65 16:31:04 -74.406137 0.0156 BFGS: 66 16:31:05 -74.406136 0.0079 BFGS: 67 16:31:06 -74.406130 0.0014 BFGS: 68 16:31:06 -74.406128 0.0014 BFGS: 69 16:31:07 -74.406127 0.0015 BFGS: 70 16:31:07 -74.406126 0.0015 BFGS: 71 16:31:08 -74.406123 0.0022 BFGS: 72 16:31:08 -74.406120 0.0029 BFGS: 73 16:31:09 -74.406118 0.0026 BFGS: 74 16:31:10 -74.406119 0.0012 BFGS: 75 16:31:10 -74.406121 0.0002 BFGS: 76 16:31:11 -74.406122 0.0000 BFGS: 77 16:31:11 -74.406122 0.0000 BFGS: 78 16:31:12 -74.406122 0.0000 BFGS: 79 16:31:12 -74.406122 0.0000 BFGS: 80 16:31:13 -74.406122 0.0000 BFGS: 81 16:31:13 -74.406122 0.0000 BFGS: 82 16:31:13 -74.406122 0.0000 BFGS: 83 16:31:13 -74.406122 0.0000 Minimization converged after 83 steps. Maximum force component: 3.175237981756733e-09 eV/Angstrom Maximum stress component: 9.303283484759216e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.77060113 0.34466639 0.24334572] [0.77060113 0.65533361 0.74334572] [0.15500473 0.39522213 0.74968621] [0.15500473 0.60477787 0.24968621] [0.67807998 0.13012579 0.76863139] [0.67807998 0.86987421 0.26863139] [0.31587771 0.24654357 0.13863761] [0.31587771 0.75345643 0.63863761] [0.99871176 0.38224368 0.99727253] [0.99871176 0.61775632 0.49727253] [0.42473471 0.1720887 0.05024654] [0.42473471 0.8279113 0.55024654]] cellpar = Cell([[7.786476583370918, 7.609851738099142e-19, 0.06930327371656676], [5.78361268749965e-19, 4.322524690264212, -3.4304771550886596e-18], [-7.81232808300895, -4.247544183778897e-18, 4.274719048059218]]) forces = [[-1.58340109e-09 3.81912062e-10 1.15853677e-09] [-1.58340109e-09 -3.81912062e-10 1.15853677e-09] [ 6.44125811e-10 1.57276214e-10 1.19802074e-09] [ 6.44125811e-10 -1.57276214e-10 1.19802074e-09] [-1.01623119e-09 3.58233703e-10 -5.41729327e-10] [-1.01623119e-09 -3.58233703e-10 -5.41729327e-10] [ 2.38934641e-09 -2.10751240e-09 2.73893195e-09] [ 2.38934641e-09 2.10751240e-09 2.73893195e-09] [-1.63667575e-09 2.24597315e-09 -3.17523798e-09] [-1.63667575e-09 -2.24597315e-09 -3.17523798e-09] [ 1.20283273e-09 -2.40804251e-10 -1.37851187e-09] [ 1.20283273e-09 2.40804251e-10 -1.37851187e-09]] stress = [-9.30328348e-11 -2.20922899e-11 -2.37399492e-11 -2.31212068e-31 -7.00913459e-12 1.16659051e-29] energy per atom = -6.104503532515801 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0