element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:42:59 -251.651928 0.847431 BFGS: 1 15:42:59 -251.718069 0.841078 BFGS: 2 15:43:00 -251.885076 0.815635 BFGS: 3 15:43:01 -251.977725 0.790665 BFGS: 4 15:43:02 -252.054243 0.766107 BFGS: 5 15:43:03 -252.132241 0.741848 BFGS: 6 15:43:04 -252.214220 0.717803 BFGS: 7 15:43:04 -252.299476 0.693925 BFGS: 8 15:43:05 -252.386838 0.670178 BFGS: 9 15:43:07 -252.475212 0.646535 BFGS: 10 15:43:08 -252.563673 0.622967 BFGS: 11 15:43:09 -252.651475 0.599449 BFGS: 12 15:43:10 -252.738026 0.575956 BFGS: 13 15:43:11 -252.822867 0.552465 BFGS: 14 15:43:12 -252.905642 0.528955 BFGS: 15 15:43:13 -252.986080 0.505406 BFGS: 16 15:43:14 -253.063969 0.481802 BFGS: 17 15:43:14 -253.140946 0.487927 BFGS: 18 15:43:16 -253.214637 0.465727 BFGS: 19 15:43:16 -253.285735 0.443665 BFGS: 20 15:43:17 -253.354138 0.421616 BFGS: 21 15:43:19 -253.419757 0.399550 BFGS: 22 15:43:20 -253.482520 0.377453 BFGS: 23 15:43:21 -253.542360 0.355319 BFGS: 24 15:43:21 -253.599218 0.333145 BFGS: 25 15:43:22 -253.653040 0.310931 BFGS: 26 15:43:23 -253.703777 0.288678 BFGS: 27 15:43:24 -253.751377 0.266388 BFGS: 28 15:43:25 -253.795787 0.243892 BFGS: 29 15:43:26 -253.836943 0.221273 BFGS: 30 15:43:27 -253.874801 0.198658 BFGS: 31 15:43:28 -253.909304 0.176027 BFGS: 32 15:43:29 -253.940396 0.167022 BFGS: 33 15:43:31 -253.968014 0.159542 BFGS: 34 15:43:32 -253.992097 0.150752 BFGS: 35 15:43:33 -254.012578 0.140451 BFGS: 36 15:43:34 -254.030801 0.130924 BFGS: 37 15:43:35 -254.045570 0.119051 BFGS: 38 15:43:36 -254.056804 0.104449 BFGS: 39 15:43:37 -254.065432 0.133790 BFGS: 40 15:43:38 -254.071421 0.104602 BFGS: 41 15:43:39 -254.075045 0.108334 BFGS: 42 15:43:40 -254.084513 0.103501 BFGS: 43 15:43:40 -254.087811 0.088767 BFGS: 44 15:43:41 -254.089704 0.074098 BFGS: 45 15:43:42 -254.091334 0.063682 BFGS: 46 15:43:42 -254.093975 0.054260 BFGS: 47 15:43:43 -254.096484 0.050696 BFGS: 48 15:43:43 -254.098027 0.057128 BFGS: 49 15:43:44 -254.098759 0.064347 BFGS: 50 15:43:45 -254.099382 0.070094 BFGS: 51 15:43:45 -254.100132 0.074012 BFGS: 52 15:43:46 -254.100935 0.074349 BFGS: 53 15:43:47 -254.101775 0.071504 BFGS: 54 15:43:47 -254.102809 0.066903 BFGS: 55 15:43:48 -254.104269 0.061714 BFGS: 56 15:43:49 -254.106218 0.081113 BFGS: 57 15:43:49 -254.108460 0.120174 BFGS: 58 15:43:50 -254.110780 0.132952 BFGS: 59 15:43:51 -254.113218 0.117519 BFGS: 60 15:43:52 -254.115895 0.081428 BFGS: 61 15:43:53 -254.118307 0.057819 BFGS: 62 15:43:53 -254.120650 0.070281 BFGS: 63 15:43:54 -254.122973 0.084236 BFGS: 64 15:43:54 -254.125279 0.086125 BFGS: 65 15:43:55 -254.127520 0.075964 BFGS: 66 15:43:55 -254.129551 0.049745 BFGS: 67 15:43:56 -254.130690 0.028438 BFGS: 68 15:43:57 -254.131160 0.018019 BFGS: 69 15:43:57 -254.131425 0.015234 BFGS: 70 15:43:58 -254.131556 0.010698 BFGS: 71 15:43:59 -254.131694 0.011078 BFGS: 72 15:43:59 -254.131796 0.010624 BFGS: 73 15:44:00 -254.131868 0.009293 BFGS: 74 15:44:00 -254.131918 0.008270 BFGS: 75 15:44:01 -254.131963 0.007207 BFGS: 76 15:44:01 -254.131996 0.005127 BFGS: 77 15:44:02 -254.132013 0.005048 BFGS: 78 15:44:03 -254.132020 0.003439 BFGS: 79 15:44:03 -254.132024 0.001502 BFGS: 80 15:44:04 -254.132026 0.001244 BFGS: 81 15:44:04 -254.132026 0.001332 BFGS: 82 15:44:04 -254.132027 0.001344 BFGS: 83 15:44:05 -254.132027 0.001172 BFGS: 84 15:44:05 -254.132028 0.000860 BFGS: 85 15:44:05 -254.132028 0.000494 BFGS: 86 15:44:06 -254.132028 0.000212 BFGS: 87 15:44:06 -254.132028 0.000112 BFGS: 88 15:44:06 -254.132028 0.000070 BFGS: 89 15:44:07 -254.132028 0.000049 BFGS: 90 15:44:07 -254.132028 0.000029 BFGS: 91 15:44:07 -254.132028 0.000023 BFGS: 92 15:44:07 -254.132028 0.000015 BFGS: 93 15:44:07 -254.132028 0.000008 BFGS: 94 15:44:07 -254.132028 0.000004 BFGS: 95 15:44:07 -254.132028 0.000002 BFGS: 96 15:44:08 -254.132028 0.000001 BFGS: 97 15:44:08 -254.132028 0.000000 BFGS: 98 15:44:08 -254.132028 0.000000 BFGS: 99 15:44:08 -254.132028 0.000000 BFGS: 100 15:44:08 -254.132028 0.000000 BFGS: 101 15:44:08 -254.132028 0.000000 Minimization converged after 101 steps. Maximum force component: 7.251362677432637e-09 eV/Angstrom Maximum stress component: 4.502356835077096e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[0.33333333 0.66666667 0.42774369] [0.66666666 0.33333334 0.57225631] [0.33333333 0.66666667 0.57372424] [0.66666666 0.33333334 0.42627576] [0.13467767 0.86532233 0.50031095] [0.13467767 0.26935535 0.50031095] [0.73064465 0.86532233 0.50031095] [0.86532232 0.13467768 0.49968905] [0.26935534 0.13467768 0.49968905] [0.86532232 0.73064466 0.49968905] [0.20630279 0.79369721 0.62465079] [0.20630279 0.41260559 0.62465079] [0.58739441 0.79369721 0.62465079] [0.7936972 0.2063028 0.37534921] [0.41260559 0.2063028 0.37534921] [0.7936972 0.58739441 0.37534921] [0.20663106 0.79336894 0.3763548 ] [0.20663106 0.41326213 0.3763548 ] [0.58673787 0.79336894 0.3763548 ] [0.79336893 0.20663107 0.6236452 ] [0.41326213 0.20663107 0.6236452 ] [0.79336893 0.58673787 0.6236452 ] [0.62035334 0.99887047 0.29135179] [0.00112953 0.62148288 0.29135179] [0.37851712 0.37964666 0.29135179] [0.99887046 0.62035335 0.70864821] [0.62148288 0.00112954 0.70864821] [0.37964665 0.37851712 0.70864821] [0.37964665 0.00112954 0.70864821] [0.99887046 0.37851712 0.70864821] [0.62148288 0.62035335 0.70864821] [0.00112953 0.37964666 0.29135179] [0.37851712 0.99887047 0.29135179] [0.62035334 0.62148288 0.29135179] [0.75332867 0.7557854 0.16830176] [0.2442146 0.99754328 0.16830176] [0.00245672 0.24667133 0.16830176] [0.75578539 0.75332867 0.83169824] [0.99754327 0.24421461 0.83169824] [0.24667133 0.00245673 0.83169824] [0.24667133 0.24421461 0.83169824] [0.75578539 0.00245673 0.83169824] [0.99754327 0.75332867 0.83169824] [0.2442146 0.24667133 0.16830176] [0.00245672 0.7557854 0.16830176] [0.75332867 0.99754328 0.16830176] [0.57779783 0.91074855 0.05574232] [0.08925145 0.66704928 0.05574232] [0.33295072 0.42220217 0.05574232] [0.91074855 0.57779783 0.94425768] [0.66704928 0.08925145 0.94425768] [0.42220217 0.33295072 0.94425768] [0.42220217 0.08925145 0.94425768] [0.91074855 0.33295072 0.94425768] [0.66704928 0.57779783 0.94425768] [0.08925145 0.42220217 0.05574232] [0.33295072 0.91074855 0.05574232] [0.57779783 0.66704928 0.05574232]] cellpar = Cell([[9.619260045791014, 1.2793102971498406e-17, 1.2975687024948021e-37], [-4.809630022895507, 8.330523565263679, -2.9329812891554837e-37], [-2.060345136890027e-37, 3.1503428651237956e-37, 15.81258507578174]]) forces = [[ 1.26470970e-30 -1.09527073e-30 5.72994575e-09] [-1.26470970e-30 1.09527073e-30 -5.72994575e-09] [-1.77849801e-31 -1.02681631e-31 -6.26618426e-09] [ 2.37133068e-31 -4.10726523e-31 6.26618426e-09] [ 3.75867236e-10 -2.17007050e-10 -5.12847148e-09] [-1.43447843e-27 4.34014100e-10 -5.12847148e-09] [-3.75867236e-10 -2.17007050e-10 -5.12847148e-09] [-3.75867236e-10 2.17007050e-10 5.12847148e-09] [ 3.75867236e-10 2.17007050e-10 5.12847148e-09] [ 1.43447843e-27 -4.34014100e-10 5.12847148e-09] [ 7.89070467e-10 -4.55570047e-10 3.08099523e-09] [ 9.28512167e-26 9.11140093e-10 3.08099523e-09] [-7.89070467e-10 -4.55570047e-10 3.08099523e-09] [-7.89070467e-10 4.55570047e-10 -3.08099523e-09] [ 7.89070467e-10 4.55570047e-10 -3.08099523e-09] [-3.06882056e-26 -9.11140093e-10 -3.08099523e-09] [-2.27178426e-09 1.31161526e-09 2.35216273e-09] [ 5.34334352e-26 -2.62323051e-09 2.35216273e-09] [ 2.27178426e-09 1.31161526e-09 2.35216273e-09] [ 2.27178426e-09 -1.31161526e-09 -2.35216273e-09] [-2.27178426e-09 -1.31161526e-09 -2.35216273e-09] [-4.67023742e-25 2.62323051e-09 -2.35216273e-09] [-1.04164101e-10 -2.30925949e-10 2.00711486e-10] [ 2.52069789e-10 2.52542167e-11 2.00711486e-10] [-1.47905688e-10 2.05671732e-10 2.00711486e-10] [-1.47905688e-10 -2.05671732e-10 -2.00711486e-10] [-1.04164101e-10 2.30925949e-10 -2.00711486e-10] [ 2.52069789e-10 -2.52542167e-11 -2.00711486e-10] [ 1.04164101e-10 2.30925949e-10 -2.00711486e-10] [-2.52069789e-10 -2.52542167e-11 -2.00711486e-10] [ 1.47905688e-10 -2.05671732e-10 -2.00711486e-10] [ 1.47905688e-10 2.05671732e-10 2.00711486e-10] [ 1.04164101e-10 -2.30925949e-10 2.00711486e-10] [-2.52069789e-10 2.52542167e-11 2.00711486e-10] [ 3.19987976e-09 -6.52570095e-09 -2.80386585e-09] [ 4.05148292e-09 6.03402763e-09 -2.80386585e-09] [-7.25136268e-09 4.91673312e-10 -2.80386585e-09] [-7.25136268e-09 -4.91673312e-10 2.80386585e-09] [ 3.19987976e-09 6.52570095e-09 2.80386585e-09] [ 4.05148292e-09 -6.03402763e-09 2.80386585e-09] [-3.19987976e-09 6.52570095e-09 2.80386585e-09] [-4.05148292e-09 -6.03402763e-09 2.80386585e-09] [ 7.25136268e-09 -4.91673312e-10 2.80386585e-09] [ 7.25136268e-09 4.91673312e-10 -2.80386585e-09] [-3.19987976e-09 -6.52570095e-09 -2.80386585e-09] [-4.05148292e-09 6.03402763e-09 -2.80386585e-09] [ 5.52429577e-09 2.60630205e-09 2.14012052e-09] [-5.01927167e-09 3.48102945e-09 2.14012052e-09] [-5.05024101e-10 -6.08733150e-09 2.14012052e-09] [-5.05024101e-10 6.08733150e-09 -2.14012052e-09] [ 5.52429577e-09 -2.60630205e-09 -2.14012052e-09] [-5.01927167e-09 -3.48102945e-09 -2.14012052e-09] [-5.52429577e-09 -2.60630205e-09 -2.14012052e-09] [ 5.01927167e-09 -3.48102945e-09 -2.14012052e-09] [ 5.05024101e-10 6.08733150e-09 -2.14012052e-09] [ 5.05024101e-10 -6.08733150e-09 2.14012052e-09] [-5.52429577e-09 2.60630205e-09 2.14012052e-09] [ 5.01927167e-09 3.48102945e-09 2.14012052e-09]] stress = [-4.50235684e-11 -4.50235684e-11 2.88555736e-11 -9.98099897e-34 -1.72875973e-33 -4.20807308e-27] energy per atom = -4.310851980888464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0