element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.2251', '2.2473469', '0.72120572', '0.22977369', '0.06119285', '0.19127292', '0.46332022', '0.58175812', '0.32669546', '0.41908357', '0.31660827'] Parameter values for parameter set 1: ['10.1231', '2.0576997', '0.27983916', '0.29908693', '0.60446046', '0.54793965', '0.96665853', '0.70889137', '0.64920558', '0.58997047', '0.80334186'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.27879428 0.25 0.125 ] [0.22977369 0.22977369 0. ] [0. 0.81119285 0.31627292] [0. 0.21332022 0.70675812] [0.32669546 0.16908357 0.44160827]] spacegroup = 141 cell = [[9.2251, 0, 0], [0, 9.2251, 0], [0, 0, 20.732]] ========================================= Step Time Energy fmax BFGS: 0 16:16:00 -624.661994 1.541462 BFGS: 1 16:16:00 -624.593605 1.557962 BFGS: 2 16:16:01 -624.954582 0.715044 BFGS: 3 16:16:01 -625.084462 0.916198 BFGS: 4 16:16:02 -625.190895 0.345631 BFGS: 5 16:16:03 -625.254381 0.318905 BFGS: 6 16:16:04 -625.300331 0.309492 BFGS: 7 16:16:05 -625.320210 0.311522 BFGS: 8 16:16:05 -625.355460 0.323679 BFGS: 9 16:16:06 -625.392674 0.342705 BFGS: 10 16:16:07 -625.429658 0.367734 BFGS: 11 16:16:07 -625.463738 0.405922 BFGS: 12 16:16:08 -625.489350 0.429553 BFGS: 13 16:16:09 -625.521412 0.440252 BFGS: 14 16:16:10 -625.557748 0.447255 BFGS: 15 16:16:11 -625.596302 0.450957 BFGS: 16 16:16:11 -625.635643 0.452445 BFGS: 17 16:16:11 -625.674813 0.452278 BFGS: 18 16:16:12 -625.713183 0.450872 BFGS: 19 16:16:12 -625.750374 0.448519 BFGS: 20 16:16:13 -625.786203 0.445439 BFGS: 21 16:16:13 -625.820633 0.441798 BFGS: 22 16:16:14 -625.853727 0.437728 BFGS: 23 16:16:15 -625.885610 0.433333 BFGS: 24 16:16:16 -625.916438 0.428701 BFGS: 25 16:16:17 -625.946376 0.423908 BFGS: 26 16:16:17 -625.975582 0.419022 BFGS: 27 16:16:18 -626.004197 0.414107 BFGS: 28 16:16:19 -626.032342 0.409223 BFGS: 29 16:16:19 -626.060114 0.404423 BFGS: 30 16:16:21 -626.087581 0.399754 BFGS: 31 16:16:21 -626.114783 0.395251 BFGS: 32 16:16:22 -626.141721 0.390949 BFGS: 33 16:16:22 -626.168328 0.386986 BFGS: 34 16:16:23 -626.193779 0.387067 BFGS: 35 16:16:23 -626.219039 0.376304 BFGS: 36 16:16:24 -626.244338 0.367142 BFGS: 37 16:16:24 -626.269704 0.357930 BFGS: 38 16:16:25 -626.295044 0.349281 BFGS: 39 16:16:25 -626.320374 0.340702 BFGS: 40 16:16:26 -626.345650 0.332401 BFGS: 41 16:16:26 -626.370872 0.324119 BFGS: 42 16:16:27 -626.396009 0.315929 BFGS: 43 16:16:28 -626.421052 0.307650 BFGS: 44 16:16:28 -626.445977 0.302941 BFGS: 45 16:16:29 -626.470769 0.300620 BFGS: 46 16:16:29 -626.495406 0.297702 BFGS: 47 16:16:30 -626.519869 0.294229 BFGS: 48 16:16:30 -626.544134 0.295866 BFGS: 49 16:16:31 -626.568190 0.297714 BFGS: 50 16:16:31 -626.592049 0.298409 BFGS: 51 16:16:32 -626.615825 0.297855 BFGS: 52 16:16:32 -626.641521 0.301369 BFGS: 53 16:16:32 -626.665008 0.299356 BFGS: 54 16:16:33 -626.689041 0.302233 BFGS: 55 16:16:33 -626.712547 0.303437 BFGS: 56 16:16:34 -626.735641 0.303476 BFGS: 57 16:16:35 -626.758445 0.303421 BFGS: 58 16:16:35 -626.781999 0.324057 BFGS: 59 16:16:36 -626.816691 0.381012 BFGS: 60 16:16:37 -626.851006 0.292666 BFGS: 61 16:16:37 -626.878887 0.283757 BFGS: 62 16:16:38 -626.905447 0.270736 BFGS: 63 16:16:38 -626.931188 0.250422 BFGS: 64 16:16:39 -626.969742 0.299593 BFGS: 65 16:16:39 -626.997158 0.239917 BFGS: 66 16:16:40 -627.024150 0.219090 BFGS: 67 16:16:40 -627.050773 0.195180 BFGS: 68 16:16:41 -627.074844 0.172819 BFGS: 69 16:16:42 -627.097961 0.156702 BFGS: 70 16:16:42 -627.124152 0.140513 BFGS: 71 16:16:43 -627.143394 0.127600 BFGS: 72 16:16:44 -627.159977 0.115071 BFGS: 73 16:16:44 -627.175125 0.101525 BFGS: 74 16:16:45 -627.187575 0.095017 BFGS: 75 16:16:46 -627.198450 0.081781 BFGS: 76 16:16:47 -627.206684 0.083346 BFGS: 77 16:16:48 -627.213239 0.071560 BFGS: 78 16:16:48 -627.217289 0.083411 BFGS: 79 16:16:48 -627.219817 0.072225 BFGS: 80 16:16:49 -627.220251 0.077047 BFGS: 81 16:16:50 -627.221341 0.096325 BFGS: 82 16:16:51 -627.222459 0.073239 BFGS: 83 16:16:51 -627.223020 0.039563 BFGS: 84 16:16:52 -627.224030 0.048486 BFGS: 85 16:16:52 -627.225578 0.084356 BFGS: 86 16:16:53 -627.227228 0.083962 BFGS: 87 16:16:54 -627.228184 0.045966 BFGS: 88 16:16:54 -627.228579 0.041364 BFGS: 89 16:16:54 -627.228897 0.048278 BFGS: 90 16:16:55 -627.229323 0.069031 BFGS: 91 16:16:55 -627.229755 0.061201 BFGS: 92 16:16:56 -627.230174 0.057732 BFGS: 93 16:16:57 -627.230696 0.055316 BFGS: 94 16:16:57 -627.231487 0.053832 BFGS: 95 16:16:58 -627.232933 0.070113 BFGS: 96 16:16:58 -627.235625 0.087213 BFGS: 97 16:16:59 -627.239383 0.087238 BFGS: 98 16:16:59 -627.242784 0.092069 BFGS: 99 16:17:00 -627.245781 0.085574 BFGS: 100 16:17:00 -627.248119 0.071304 BFGS: 101 16:17:01 -627.249465 0.068830 BFGS: 102 16:17:02 -627.244002 0.070488 BFGS: 103 16:17:02 -627.243943 0.076674 BFGS: 104 16:17:03 -627.249156 0.078368 BFGS: 105 16:17:03 -627.249584 0.077617 BFGS: 106 16:17:04 -627.251434 0.107894 BFGS: 107 16:17:04 -627.253415 0.142142 BFGS: 108 16:17:05 -627.255681 0.165294 BFGS: 109 16:17:05 -627.258182 0.178024 BFGS: 110 16:17:06 -627.260836 0.181605 BFGS: 111 16:17:07 -627.263547 0.176807 BFGS: 112 16:17:07 -627.266208 0.163942 BFGS: 113 16:17:08 -627.268527 0.144515 BFGS: 114 16:17:08 -627.270458 0.119537 BFGS: 115 16:17:09 -627.271994 0.089648 BFGS: 116 16:17:09 -627.273123 0.055688 BFGS: 117 16:17:10 -627.273824 0.023275 BFGS: 118 16:17:10 -627.273938 0.020621 BFGS: 119 16:17:11 -627.273960 0.023984 BFGS: 120 16:17:11 -627.273860 0.019992 BFGS: 121 16:17:12 -627.273756 0.009401 BFGS: 122 16:17:12 -627.273723 0.002587 BFGS: 123 16:17:12 -627.273720 0.000181 BFGS: 124 16:17:13 -627.273723 0.000219 BFGS: 125 16:17:13 -627.273724 0.000053 BFGS: 126 16:17:14 -627.273724 0.000004 BFGS: 127 16:17:14 -627.273724 0.000001 BFGS: 128 16:17:15 -627.273724 0.000001 BFGS: 129 16:17:15 -627.273724 0.000000 BFGS: 130 16:17:15 -627.273724 0.000000 BFGS: 131 16:17:16 -627.273724 0.000000 BFGS: 132 16:17:16 -627.273724 0.000000 Minimization converged after 132 steps. Maximum force component: 3.73810646370314e-09 eV/Angstrom Maximum stress component: 2.1350248451334978e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.73252921e-01 2.50000000e-01 1.25000000e-01] [2.26747079e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 7.73252921e-01 3.75000000e-01] [7.50000000e-01 7.26747079e-01 8.75000000e-01] [7.26747079e-01 2.50000000e-01 1.25000000e-01] [7.73252921e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 7.26747079e-01 8.75000000e-01] [2.50000000e-01 7.73252921e-01 3.75000000e-01] [7.73252921e-01 7.50000000e-01 6.25000000e-01] [7.26747079e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.73252921e-01 8.75000000e-01] [2.50000000e-01 2.26747079e-01 3.75000000e-01] [2.26747079e-01 7.50000000e-01 6.25000000e-01] [2.73252921e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 2.26747079e-01 3.75000000e-01] [7.50000000e-01 2.73252921e-01 8.75000000e-01] [2.08782340e-01 2.08782340e-01 2.63814031e-32] [2.91217660e-01 2.91217660e-01 5.00000000e-01] [7.91217660e-01 7.08782340e-01 2.50000000e-01] [7.08782340e-01 7.91217660e-01 7.50000000e-01] [2.91217660e-01 2.08782340e-01 7.50000000e-01] [2.08782340e-01 2.91217660e-01 2.50000000e-01] [7.08782340e-01 7.08782340e-01 5.00000000e-01] [7.91217660e-01 7.91217660e-01 0.00000000e+00] [7.91217660e-01 2.91217660e-01 2.50000000e-01] [7.08782340e-01 2.08782340e-01 7.50000000e-01] [2.08782340e-01 7.91217660e-01 2.20546998e-32] [2.91217660e-01 7.08782340e-01 5.00000000e-01] [7.08782340e-01 2.91217660e-01 5.00000000e-01] [7.91217660e-01 2.08782340e-01 1.12953758e-32] [2.91217660e-01 7.91217660e-01 7.50000000e-01] [2.08782340e-01 7.08782340e-01 2.50000000e-01] [0.00000000e+00 8.38878616e-01 3.23186386e-01] [5.00000000e-01 6.61121384e-01 8.23186386e-01] [1.61121384e-01 5.00000000e-01 5.73186386e-01] [3.38878616e-01 0.00000000e+00 7.31863864e-02] [5.00000000e-01 8.38878616e-01 4.26813614e-01] [0.00000000e+00 6.61121384e-01 9.26813614e-01] [3.38878616e-01 5.00000000e-01 1.76813614e-01] [1.61121384e-01 0.00000000e+00 6.76813614e-01] [8.38878616e-01 1.41067884e-32 6.76813614e-01] [6.61121384e-01 5.00000000e-01 1.76813614e-01] [6.61121384e-01 0.00000000e+00 7.31863864e-02] [8.38878616e-01 5.00000000e-01 5.73186386e-01] [5.00000000e-01 3.38878616e-01 8.23186386e-01] [0.00000000e+00 1.61121384e-01 3.23186386e-01] [0.00000000e+00 3.38878616e-01 9.26813614e-01] [5.00000000e-01 1.61121384e-01 4.26813614e-01] [0.00000000e+00 2.35846517e-01 7.11923462e-01] [5.00000000e-01 2.64153483e-01 2.11923462e-01] [7.64153483e-01 5.00000000e-01 9.61923462e-01] [7.35846517e-01 0.00000000e+00 4.61923462e-01] [5.00000000e-01 2.35846517e-01 3.80765382e-02] [2.20314136e-32 2.64153483e-01 5.38076538e-01] [7.35846517e-01 5.00000000e-01 7.88076538e-01] [7.64153483e-01 0.00000000e+00 2.88076538e-01] [2.35846517e-01 0.00000000e+00 2.88076538e-01] [2.64153483e-01 5.00000000e-01 7.88076538e-01] [2.64153483e-01 0.00000000e+00 4.61923462e-01] [2.35846517e-01 5.00000000e-01 9.61923462e-01] [5.00000000e-01 7.35846517e-01 2.11923462e-01] [0.00000000e+00 7.64153483e-01 7.11923462e-01] [7.34734605e-33 7.35846517e-01 5.38076538e-01] [5.00000000e-01 7.64153483e-01 3.80765382e-02] [3.23305277e-01 1.68870118e-01 4.43284458e-01] [1.76694723e-01 3.31129882e-01 9.43284458e-01] [8.31129882e-01 8.23305277e-01 6.93284458e-01] [6.68870118e-01 6.76694723e-01 1.93284458e-01] [1.76694723e-01 1.68870118e-01 3.06715542e-01] [3.23305277e-01 3.31129882e-01 8.06715542e-01] [6.68870118e-01 8.23305277e-01 5.67155422e-02] [8.31129882e-01 6.76694723e-01 5.56715542e-01] [6.76694723e-01 3.31129882e-01 8.06715542e-01] [8.23305277e-01 1.68870118e-01 3.06715542e-01] [1.68870118e-01 6.76694723e-01 5.56715542e-01] [3.31129882e-01 8.23305277e-01 5.67155422e-02] [8.23305277e-01 3.31129882e-01 9.43284458e-01] [6.76694723e-01 1.68870118e-01 4.43284458e-01] [3.31129882e-01 6.76694723e-01 1.93284458e-01] [1.68870118e-01 8.23305277e-01 6.93284458e-01] [8.23305277e-01 6.68870118e-01 9.43284458e-01] [6.76694723e-01 8.31129882e-01 4.43284458e-01] [3.31129882e-01 3.23305277e-01 1.93284458e-01] [1.68870118e-01 1.76694723e-01 6.93284458e-01] [6.76694723e-01 6.68870118e-01 8.06715542e-01] [8.23305277e-01 8.31129882e-01 3.06715542e-01] [1.68870118e-01 3.23305277e-01 5.56715542e-01] [3.31129882e-01 1.76694723e-01 5.67155422e-02] [1.76694723e-01 8.31129882e-01 3.06715542e-01] [3.23305277e-01 6.68870118e-01 8.06715542e-01] [6.68870118e-01 1.76694723e-01 5.67155422e-02] [8.31129882e-01 3.23305277e-01 5.56715542e-01] [3.23305277e-01 8.31129882e-01 4.43284458e-01] [1.76694723e-01 6.68870118e-01 9.43284458e-01] [8.31129882e-01 1.76694723e-01 6.93284458e-01] [6.68870118e-01 3.23305277e-01 1.93284458e-01]] cellpar = Cell([[8.84682301525881, -5.637419957969099e-37, 1.6357909880142834e-39], [6.062216029464642e-37, 8.846823015258835, 8.762716664143737e-18], [-3.147738688196661e-38, 1.9136296476030136e-17, 20.11971427827405]]) forces = [[-1.38604245e-09 -1.74472820e-30 -1.98442250e-48] [ 1.38604245e-09 -8.83221397e-47 2.56281351e-49] [ 3.16231987e-30 -1.38604245e-09 -8.64972416e-28] [-1.39578256e-29 1.38604245e-09 8.64972416e-28] [ 1.38604245e-09 4.36182051e-31 6.88316638e-49] [-1.38604245e-09 8.83221397e-47 -2.56281351e-49] [-3.48945641e-30 1.38604245e-09 1.88075840e-27] [ 4.36182051e-31 -1.38604245e-09 -3.40443738e-27] [-1.38604245e-09 -6.97891281e-30 -7.16884595e-48] [ 1.38604245e-09 -8.72364102e-31 -6.07789224e-49] [-3.48945641e-30 -1.38604245e-09 -8.64972416e-28] [-1.04683692e-29 1.38604245e-09 -1.50813569e-28] [ 1.38604245e-09 -8.83221397e-47 2.56281351e-49] [-1.38604245e-09 -4.36182051e-31 -6.88316638e-49] [ 3.21684262e-30 1.38604245e-09 1.37286541e-27] [ 6.97891281e-30 -1.38604245e-09 -2.38865139e-27] [ 4.48941661e-10 4.48941661e-10 -5.71112393e-28] [-4.48941661e-10 -4.48941661e-10 5.71112393e-28] [-4.48941661e-10 4.48941661e-10 5.71646840e-28] [ 4.48941661e-10 -4.48941661e-10 -5.08160216e-28] [-4.48941661e-10 4.48941661e-10 1.90727096e-28] [ 4.48941661e-10 -4.48941661e-10 -6.37538478e-29] [ 4.48941661e-10 4.48941661e-10 -5.71112393e-28] [-4.48941661e-10 -4.48941661e-10 5.71112393e-28] [-4.48941661e-10 -4.48941661e-10 8.25058889e-28] [ 4.48941661e-10 4.48941661e-10 -3.17165897e-28] [ 4.48941661e-10 -4.48941661e-10 -4.44673592e-28] [-4.48941661e-10 4.48941661e-10 4.44673592e-28] [ 4.48941661e-10 -4.48941661e-10 -4.44673592e-28] [-4.48941661e-10 4.48941661e-10 4.44673592e-28] [-4.48941661e-10 -4.48941661e-10 6.34599017e-28] [ 4.48941661e-10 4.48941661e-10 -4.44139145e-28] [ 5.23418461e-30 -6.61195910e-10 -2.04400512e-10] [ 1.74472820e-30 6.61195910e-10 -2.04400512e-10] [ 6.61195910e-10 -1.94409758e-28 -2.04400512e-10] [-6.61195910e-10 -1.94409758e-28 -2.04400512e-10] [-4.56277163e-47 -6.61195910e-10 2.04400512e-10] [ 4.36182051e-30 6.61195910e-10 2.04400512e-10] [-6.61195910e-10 1.96154487e-28 2.04400512e-10] [ 6.61195910e-10 1.80451933e-28 2.04400512e-10] [-6.61195910e-10 1.97899215e-28 2.04400512e-10] [ 6.61195910e-10 1.87430846e-28 2.04400512e-10] [ 6.61195910e-10 -1.87430846e-28 -2.04400512e-10] [-6.61195910e-10 -2.04878128e-28 -2.04400512e-10] [ 3.48945641e-30 -6.61195910e-10 -2.04400512e-10] [ 1.74472820e-30 6.61195910e-10 -2.04400512e-10] [-1.74472820e-30 -6.61195910e-10 2.04400512e-10] [ 6.97891281e-30 6.61195910e-10 2.04400512e-10] [ 4.14372948e-30 6.76593347e-10 1.41829577e-09] [ 6.97891281e-30 -6.76593347e-10 1.41829577e-09] [-6.76593347e-10 1.35420605e-27 1.41829577e-09] [ 6.76593347e-10 1.32803512e-27 1.41829577e-09] [ 4.85819584e-47 6.76593347e-10 -1.41829577e-09] [ 1.30854615e-30 -6.76593347e-10 -1.41829577e-09] [ 6.76593347e-10 -1.34199295e-27 -1.41829577e-09] [-6.76593347e-10 -1.33850349e-27 -1.41829577e-09] [ 6.76593347e-10 -1.34199295e-27 -1.41829577e-09] [-6.76593347e-10 -1.35246132e-27 -1.41829577e-09] [-6.76593347e-10 1.34548241e-27 1.41829577e-09] [ 6.76593347e-10 1.34548241e-27 1.41829577e-09] [ 6.97891281e-30 6.76593347e-10 1.41829577e-09] [ 1.30019736e-29 -6.76593347e-10 1.41829577e-09] [-8.72364102e-31 6.76593347e-10 -1.41829577e-09] [-4.41440977e-47 -6.76593347e-10 -1.41829577e-09] [-8.63825147e-10 2.49213598e-09 3.73810646e-09] [ 8.63825147e-10 -2.49213598e-09 3.73810646e-09] [-2.49213598e-09 -8.63825147e-10 3.73810646e-09] [ 2.49213598e-09 8.63825147e-10 3.73810646e-09] [ 8.63825147e-10 2.49213598e-09 -3.73810646e-09] [-8.63825147e-10 -2.49213598e-09 -3.73810646e-09] [ 2.49213598e-09 -8.63825147e-10 -3.73810646e-09] [-2.49213598e-09 8.63825147e-10 -3.73810646e-09] [ 8.63825147e-10 -2.49213598e-09 -3.73810646e-09] [-8.63825147e-10 2.49213598e-09 -3.73810646e-09] [ 2.49213598e-09 8.63825147e-10 -3.73810646e-09] [-2.49213598e-09 -8.63825147e-10 -3.73810646e-09] [-8.63825147e-10 -2.49213598e-09 3.73810646e-09] [ 8.63825147e-10 2.49213598e-09 3.73810646e-09] [-2.49213598e-09 8.63825147e-10 3.73810646e-09] [ 2.49213598e-09 -8.63825147e-10 3.73810646e-09] [-8.63825147e-10 2.49213598e-09 3.73810646e-09] [ 8.63825147e-10 -2.49213598e-09 3.73810646e-09] [-2.49213598e-09 -8.63825147e-10 3.73810646e-09] [ 2.49213598e-09 8.63825147e-10 3.73810646e-09] [ 8.63825147e-10 2.49213598e-09 -3.73810646e-09] [-8.63825147e-10 -2.49213598e-09 -3.73810646e-09] [ 2.49213598e-09 -8.63825147e-10 -3.73810646e-09] [-2.49213598e-09 8.63825147e-10 -3.73810646e-09] [ 8.63825147e-10 -2.49213598e-09 -3.73810646e-09] [-8.63825147e-10 2.49213598e-09 -3.73810646e-09] [ 2.49213598e-09 8.63825147e-10 -3.73810646e-09] [-2.49213598e-09 -8.63825147e-10 -3.73810646e-09] [-8.63825147e-10 -2.49213598e-09 3.73810646e-09] [ 8.63825147e-10 2.49213598e-09 3.73810646e-09] [-2.49213598e-09 8.63825147e-10 3.73810646e-09] [ 2.49213598e-09 -8.63825147e-10 3.73810646e-09]] stress = [-2.13502485e-11 -2.13502485e-11 4.73273623e-12 -4.94878474e-28 -7.16989768e-50 1.05091411e-64] energy per atom = -6.438094670149842 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.72016084 0.25 0.125 ] [0.29908693 0.29908693 0. ] [0. 0.35446046 0.67293965] [0. 0.71665853 0.83389137] [0.14920558 0.83997047 0.42834186]] spacegroup = 141 cell = [[10.1231, 0, 0], [0, 10.1231, 0], [0, 0, 20.8303]] ========================================= Step Time Energy fmax BFGS: 0 16:17:30 -620.747996 9.874829 BFGS: 1 16:17:31 -612.613687 7.020335 BFGS: 2 16:17:31 -610.456582 5.706349 BFGS: 3 16:17:31 -617.578223 15.721813 BFGS: 4 16:17:32 -610.791443 27.077047 BFGS: 5 16:17:32 -615.857487 4.087647 BFGS: 6 16:17:33 -618.941124 6.913896 BFGS: 7 16:17:33 -614.643110 7.366454 BFGS: 8 16:17:33 -621.983964 14.902721 BFGS: 9 16:17:34 -615.266257 23.675260 BFGS: 10 16:17:34 -620.397691 11.001627 BFGS: 11 16:17:34 -614.094908 11.741404 BFGS: 12 16:17:35 -623.023603 2.856994 BFGS: 13 16:17:35 -623.762909 2.117184 BFGS: 14 16:17:36 -623.820750 1.016408 BFGS: 15 16:17:36 -623.889740 0.487758 BFGS: 16 16:17:36 -623.898562 1.457615 BFGS: 17 16:17:37 -623.932704 0.436967 BFGS: 18 16:17:37 -623.945793 0.385715 BFGS: 19 16:17:38 -623.970116 0.249047 BFGS: 20 16:17:38 -623.973226 0.198486 BFGS: 21 16:17:38 -623.980767 0.214954 BFGS: 22 16:17:39 -623.982474 0.207603 BFGS: 23 16:17:39 -623.987178 0.211499 BFGS: 24 16:17:39 -623.995704 0.219225 BFGS: 25 16:17:40 -624.003468 0.220410 BFGS: 26 16:17:40 -624.011123 0.216448 BFGS: 27 16:17:40 -624.018503 0.208340 BFGS: 28 16:17:41 -624.025397 0.196691 BFGS: 29 16:17:41 -624.031678 0.182033 BFGS: 30 16:17:41 -624.037316 0.164949 BFGS: 31 16:17:42 -624.042363 0.146107 BFGS: 32 16:17:42 -624.046934 0.126235 BFGS: 33 16:17:42 -624.051176 0.105996 BFGS: 34 16:17:43 -624.055253 0.085942 BFGS: 35 16:17:43 -624.059314 0.077853 BFGS: 36 16:17:43 -624.063483 0.099350 BFGS: 37 16:17:43 -624.067847 0.115018 BFGS: 38 16:17:44 -624.072466 0.123813 BFGS: 39 16:17:44 -624.077362 0.123969 BFGS: 40 16:17:45 -624.082508 0.111594 BFGS: 41 16:17:45 -624.087712 0.075382 BFGS: 42 16:17:45 -624.090329 0.033350 BFGS: 43 16:17:45 -624.091798 0.021155 BFGS: 44 16:17:46 -624.092677 0.018528 BFGS: 45 16:17:46 -624.093150 0.020543 BFGS: 46 16:17:46 -624.093645 0.022870 BFGS: 47 16:17:47 -624.094061 0.023738 BFGS: 48 16:17:47 -624.094268 0.024149 BFGS: 49 16:17:47 -624.094317 0.023632 BFGS: 50 16:17:48 -624.094300 0.023870 BFGS: 51 16:17:48 -624.094279 0.023584 BFGS: 52 16:17:48 -624.094271 0.023890 BFGS: 53 16:17:49 -624.094358 0.023459 BFGS: 54 16:17:49 -624.094695 0.033142 BFGS: 55 16:17:49 -624.095563 0.047890 BFGS: 56 16:17:49 -624.096744 0.053224 BFGS: 57 16:17:50 -624.098207 0.053697 BFGS: 58 16:17:50 -624.099856 0.050542 BFGS: 59 16:17:50 -624.101596 0.045046 BFGS: 60 16:17:51 -624.103287 0.038247 BFGS: 61 16:17:51 -624.104835 0.038458 BFGS: 62 16:17:51 -624.106253 0.039054 BFGS: 63 16:17:52 -624.107547 0.038471 BFGS: 64 16:17:52 -624.108727 0.036647 BFGS: 65 16:17:52 -624.109801 0.033393 BFGS: 66 16:17:53 -624.110782 0.028254 BFGS: 67 16:17:53 -624.111705 0.019978 BFGS: 68 16:17:53 -624.112100 0.016931 BFGS: 69 16:17:53 -624.112363 0.014825 BFGS: 70 16:17:54 -624.112280 0.011803 BFGS: 71 16:17:54 -624.112173 0.007875 BFGS: 72 16:17:55 -624.112101 0.003824 BFGS: 73 16:17:55 -624.112068 0.000659 BFGS: 74 16:17:55 -624.112076 0.000162 BFGS: 75 16:17:56 -624.112083 0.000033 BFGS: 76 16:17:56 -624.112085 0.000009 BFGS: 77 16:17:56 -624.112085 0.000008 BFGS: 78 16:17:57 -624.112085 0.000002 BFGS: 79 16:17:57 -624.112085 0.000001 BFGS: 80 16:17:57 -624.112085 0.000000 BFGS: 81 16:17:57 -624.112085 0.000000 BFGS: 82 16:17:57 -624.112085 0.000000 BFGS: 83 16:17:58 -624.112085 0.000000 Minimization converged after 83 steps. Maximum force component: 4.241077885421414e-09 eV/Angstrom Maximum stress component: 5.13203053834913e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.16461152e-01 2.50000000e-01 1.25000000e-01] [7.83538848e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.16461152e-01 3.75000000e-01] [7.50000000e-01 2.83538848e-01 8.75000000e-01] [2.83538848e-01 2.50000000e-01 1.25000000e-01] [2.16461152e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 2.83538848e-01 8.75000000e-01] [2.50000000e-01 2.16461152e-01 3.75000000e-01] [2.16461152e-01 7.50000000e-01 6.25000000e-01] [2.83538848e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.16461152e-01 8.75000000e-01] [2.50000000e-01 7.83538848e-01 3.75000000e-01] [7.83538848e-01 7.50000000e-01 6.25000000e-01] [7.16461152e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 7.83538848e-01 3.75000000e-01] [7.50000000e-01 7.16461152e-01 8.75000000e-01] [3.06092582e-01 3.06092582e-01 5.99188133e-34] [1.93907418e-01 1.93907418e-01 5.00000000e-01] [6.93907418e-01 8.06092582e-01 2.50000000e-01] [8.06092582e-01 6.93907418e-01 7.50000000e-01] [1.93907418e-01 3.06092582e-01 7.50000000e-01] [3.06092582e-01 1.93907418e-01 2.50000000e-01] [8.06092582e-01 8.06092582e-01 5.00000000e-01] [6.93907418e-01 6.93907418e-01 0.00000000e+00] [6.93907418e-01 1.93907418e-01 2.50000000e-01] [8.06092582e-01 3.06092582e-01 7.50000000e-01] [3.06092582e-01 6.93907418e-01 0.00000000e+00] [1.93907418e-01 8.06092582e-01 5.00000000e-01] [8.06092582e-01 1.93907418e-01 5.00000000e-01] [6.93907418e-01 3.06092582e-01 1.74866783e-32] [1.93907418e-01 6.93907418e-01 7.50000000e-01] [3.06092582e-01 8.06092582e-01 2.50000000e-01] [1.00000000e+00 3.57381521e-01 6.70840231e-01] [5.00000000e-01 1.42618479e-01 1.70840231e-01] [6.42618479e-01 5.00000000e-01 9.20840231e-01] [8.57381521e-01 0.00000000e+00 4.20840231e-01] [5.00000000e-01 3.57381521e-01 7.91597688e-02] [1.00000000e+00 1.42618479e-01 5.79159769e-01] [8.57381521e-01 5.00000000e-01 8.29159769e-01] [6.42618479e-01 0.00000000e+00 3.29159769e-01] [3.57381521e-01 5.91724031e-33 3.29159769e-01] [1.42618479e-01 5.00000000e-01 8.29159769e-01] [1.42618479e-01 0.00000000e+00 4.20840231e-01] [3.57381521e-01 5.00000000e-01 9.20840231e-01] [5.00000000e-01 8.57381521e-01 1.70840231e-01] [1.00000000e+00 6.42618479e-01 6.70840231e-01] [1.00000000e+00 8.57381521e-01 5.79159769e-01] [5.00000000e-01 6.42618479e-01 7.91597688e-02] [1.00000000e+00 7.12620380e-01 8.34600335e-01] [5.00000000e-01 7.87379620e-01 3.34600335e-01] [2.87379620e-01 5.00000000e-01 8.46003354e-02] [2.12620380e-01 2.03931770e-32 5.84600335e-01] [5.00000000e-01 7.12620380e-01 9.15399665e-01] [1.00000000e+00 7.87379620e-01 4.15399665e-01] [2.12620380e-01 5.00000000e-01 6.65399665e-01] [2.87379620e-01 0.00000000e+00 1.65399665e-01] [7.12620380e-01 9.52675690e-33 1.65399665e-01] [7.87379620e-01 5.00000000e-01 6.65399665e-01] [7.87379620e-01 0.00000000e+00 5.84600335e-01] [7.12620380e-01 5.00000000e-01 8.46003354e-02] [5.00000000e-01 2.12620380e-01 3.34600335e-01] [1.00000000e+00 2.87379620e-01 8.34600335e-01] [1.00000000e+00 2.12620380e-01 4.15399665e-01] [5.00000000e-01 2.87379620e-01 9.15399665e-01] [1.47158320e-01 8.42641950e-01 4.27242099e-01] [3.52841680e-01 6.57358050e-01 9.27242099e-01] [1.57358050e-01 6.47158320e-01 6.77242099e-01] [3.42641950e-01 8.52841680e-01 1.77242099e-01] [3.52841680e-01 8.42641950e-01 3.22757901e-01] [1.47158320e-01 6.57358050e-01 8.22757901e-01] [3.42641950e-01 6.47158320e-01 7.27579007e-02] [1.57358050e-01 8.52841680e-01 5.72757901e-01] [8.52841680e-01 6.57358050e-01 8.22757901e-01] [6.47158320e-01 8.42641950e-01 3.22757901e-01] [8.42641950e-01 8.52841680e-01 5.72757901e-01] [6.57358050e-01 6.47158320e-01 7.27579007e-02] [6.47158320e-01 6.57358050e-01 9.27242099e-01] [8.52841680e-01 8.42641950e-01 4.27242099e-01] [6.57358050e-01 8.52841680e-01 1.77242099e-01] [8.42641950e-01 6.47158320e-01 6.77242099e-01] [6.47158320e-01 3.42641950e-01 9.27242099e-01] [8.52841680e-01 1.57358050e-01 4.27242099e-01] [6.57358050e-01 1.47158320e-01 1.77242099e-01] [8.42641950e-01 3.52841680e-01 6.77242099e-01] [8.52841680e-01 3.42641950e-01 8.22757901e-01] [6.47158320e-01 1.57358050e-01 3.22757901e-01] [8.42641950e-01 1.47158320e-01 5.72757901e-01] [6.57358050e-01 3.52841680e-01 7.27579007e-02] [3.52841680e-01 1.57358050e-01 3.22757901e-01] [1.47158320e-01 3.42641950e-01 8.22757901e-01] [3.42641950e-01 3.52841680e-01 7.27579007e-02] [1.57358050e-01 1.47158320e-01 5.72757901e-01] [1.47158320e-01 1.57358050e-01 4.27242099e-01] [3.52841680e-01 3.42641950e-01 9.27242099e-01] [1.57358050e-01 3.52841680e-01 6.77242099e-01] [3.42641950e-01 1.47158320e-01 1.77242099e-01]] cellpar = Cell([[10.171179063589166, -3.842761044749693e-35, -1.574429759599084e-37], [1.5263934271090625e-35, 10.17117906358917, -4.002281195276636e-19], [4.22474603577288e-37, -8.116906506789585e-19, 20.530909827259585]]) forces = [[-1.19658604e-09 4.52032722e-45 1.21470241e-29] [ 1.19658604e-09 -6.01773414e-30 -4.04900803e-30] [-4.01182276e-30 -1.19658604e-09 4.70847457e-29] [-4.01182276e-30 1.19658604e-09 -4.70847457e-29] [ 1.19658604e-09 -4.52000707e-45 -2.02450401e-29] [-1.19658604e-09 1.00295569e-29 4.04900803e-30] [ 4.01182276e-30 1.19658604e-09 -4.70847457e-29] [ 4.01182276e-30 -1.19658604e-09 4.70847457e-29] [-1.19658604e-09 2.00591138e-30 1.82205361e-29] [ 1.19658604e-09 6.01773414e-30 7.08576405e-30] [ 4.01182276e-30 -1.19658604e-09 4.70847457e-29] [ 4.01182276e-30 1.19658604e-09 -4.70847457e-29] [ 1.19658604e-09 -4.52064738e-45 -4.04900803e-30] [-1.19658604e-09 8.77586229e-30 1.01225201e-29] [-4.01182276e-30 1.19658604e-09 -4.70847457e-29] [-4.01182276e-30 -1.19658604e-09 4.70847457e-29] [-2.29003004e-10 -2.29003004e-10 2.11581172e-29] [ 2.29003004e-10 2.29003004e-10 -8.94782738e-30] [ 2.29003004e-10 -2.29003004e-10 7.74577812e-30] [-2.29003004e-10 2.29003004e-10 -9.01109313e-30] [ 2.29003004e-10 -2.29003004e-10 1.71091092e-29] [-2.29003004e-10 2.29003004e-10 -1.40723532e-29] [-2.29003004e-10 -2.29003004e-10 1.10355971e-29] [ 2.29003004e-10 2.29003004e-10 -2.31826212e-29] [ 2.29003004e-10 2.29003004e-10 3.64205696e-30] [-2.29003004e-10 -2.29003004e-10 2.52071252e-29] [-2.29003004e-10 2.29003004e-10 -2.52071252e-29] [ 2.29003004e-10 -2.29003004e-10 -1.31319195e-29] [-2.29003004e-10 2.29003004e-10 -1.15417231e-29] [ 2.29003004e-10 -2.29003004e-10 1.71091092e-29] [ 2.29003004e-10 2.29003004e-10 7.18493898e-30] [-2.29003004e-10 -2.29003004e-10 1.55907312e-29] [-6.01773414e-30 -2.28806227e-09 -8.53521622e-10] [-5.01477845e-30 2.28806227e-09 -8.53521622e-10] [ 2.28806227e-09 2.97322016e-29 -8.53521622e-10] [-2.28806227e-09 5.17972268e-29 -8.53521622e-10] [-2.73932273e-29 -2.28806227e-09 8.53521622e-10] [-2.00591138e-29 2.28806227e-09 8.53521622e-10] [-2.28806227e-09 -3.37440243e-29 8.53521622e-10] [ 2.28806227e-09 -4.47765369e-29 8.53521622e-10] [-2.28806227e-09 -4.17676699e-29 8.53521622e-10] [ 2.28806227e-09 -4.57794926e-29 8.53521622e-10] [ 2.28806227e-09 5.66126501e-30 -8.53521622e-10] [-2.28806227e-09 3.37440243e-29 -8.53521622e-10] [-1.65487689e-29 -2.28806227e-09 -8.53521622e-10] [-2.00591138e-30 2.28806227e-09 -8.53521622e-10] [-1.40413797e-29 -2.28806227e-09 8.53521622e-10] [-7.02068983e-30 2.28806227e-09 8.53521622e-10] [-1.20354683e-29 5.91733113e-10 5.11015478e-10] [-1.30384240e-29 -5.91733113e-10 5.11015478e-10] [-5.91733113e-10 -5.63094299e-29 5.11015478e-10] [ 5.91733113e-10 -3.90554578e-29 5.11015478e-10] [ 2.00591138e-29 5.91733113e-10 -5.11015478e-10] [ 8.02364552e-30 -5.91733113e-10 -5.11015478e-10] [ 5.91733113e-10 3.15277832e-30 -5.11015478e-10] [-5.91733113e-10 5.68109078e-29 -5.11015478e-10] [ 5.91733113e-10 1.11764238e-29 -5.11015478e-10] [-5.91733113e-10 1.41852909e-29 -5.11015478e-10] [-5.91733113e-10 -3.27399712e-29 5.11015478e-10] [ 5.91733113e-10 -2.32118921e-29 5.11015478e-10] [ 1.75517246e-30 5.91733113e-10 5.11015478e-10] [-2.00591138e-29 -5.91733113e-10 5.11015478e-10] [ 1.60472910e-29 5.91733113e-10 -5.11015478e-10] [ 1.55458132e-29 -5.91733113e-10 -5.11015478e-10] [-1.71413717e-09 -1.78371421e-09 4.24107789e-09] [ 1.71413717e-09 1.78371421e-09 4.24107789e-09] [ 1.78371421e-09 -1.71413717e-09 4.24107789e-09] [-1.78371421e-09 1.71413717e-09 4.24107789e-09] [ 1.71413717e-09 -1.78371421e-09 -4.24107789e-09] [-1.71413717e-09 1.78371421e-09 -4.24107789e-09] [-1.78371421e-09 -1.71413717e-09 -4.24107789e-09] [ 1.78371421e-09 1.71413717e-09 -4.24107789e-09] [ 1.71413717e-09 1.78371421e-09 -4.24107789e-09] [-1.71413717e-09 -1.78371421e-09 -4.24107789e-09] [-1.78371421e-09 1.71413717e-09 -4.24107789e-09] [ 1.78371421e-09 -1.71413717e-09 -4.24107789e-09] [-1.71413717e-09 1.78371421e-09 4.24107789e-09] [ 1.71413717e-09 -1.78371421e-09 4.24107789e-09] [ 1.78371421e-09 1.71413717e-09 4.24107789e-09] [-1.78371421e-09 -1.71413717e-09 4.24107789e-09] [-1.71413717e-09 -1.78371421e-09 4.24107789e-09] [ 1.71413717e-09 1.78371421e-09 4.24107789e-09] [ 1.78371421e-09 -1.71413717e-09 4.24107789e-09] [-1.78371421e-09 1.71413717e-09 4.24107789e-09] [ 1.71413717e-09 -1.78371421e-09 -4.24107789e-09] [-1.71413717e-09 1.78371421e-09 -4.24107789e-09] [-1.78371421e-09 -1.71413717e-09 -4.24107789e-09] [ 1.78371421e-09 1.71413717e-09 -4.24107789e-09] [ 1.71413717e-09 1.78371421e-09 -4.24107789e-09] [-1.71413717e-09 -1.78371421e-09 -4.24107789e-09] [-1.78371421e-09 1.71413717e-09 -4.24107789e-09] [ 1.78371421e-09 -1.71413717e-09 -4.24107789e-09] [-1.71413717e-09 1.78371421e-09 4.24107789e-09] [ 1.71413717e-09 -1.78371421e-09 4.24107789e-09] [ 1.78371421e-09 1.71413717e-09 4.24107789e-09] [-1.78371421e-09 -1.71413717e-09 4.24107789e-09]] stress = [-1.79712460e-11 -1.79712460e-11 5.13203054e-11 1.26388376e-27 4.67264549e-48 6.85797631e-64] energy per atom = -6.405160927432932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1