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 15:08:27 -624.661994 1.541462 BFGS: 1 15:08:28 -624.593605 1.557962 BFGS: 2 15:08:29 -624.954582 0.715044 BFGS: 3 15:08:30 -625.084462 0.916198 BFGS: 4 15:08:30 -625.190895 0.345631 BFGS: 5 15:08:31 -625.254381 0.318905 BFGS: 6 15:08:32 -625.300331 0.309492 BFGS: 7 15:08:33 -625.320210 0.311522 BFGS: 8 15:08:34 -625.355460 0.323679 BFGS: 9 15:08:34 -625.392674 0.342705 BFGS: 10 15:08:35 -625.429658 0.367734 BFGS: 11 15:08:36 -625.463738 0.405922 BFGS: 12 15:08:37 -625.489350 0.429553 BFGS: 13 15:08:37 -625.521412 0.440252 BFGS: 14 15:08:38 -625.557748 0.447255 BFGS: 15 15:08:39 -625.596302 0.450957 BFGS: 16 15:08:39 -625.635643 0.452445 BFGS: 17 15:08:40 -625.674813 0.452278 BFGS: 18 15:08:40 -625.713183 0.450872 BFGS: 19 15:08:41 -625.750374 0.448519 BFGS: 20 15:08:42 -625.786203 0.445439 BFGS: 21 15:08:43 -625.820633 0.441798 BFGS: 22 15:08:43 -625.853727 0.437728 BFGS: 23 15:08:44 -625.885610 0.433333 BFGS: 24 15:08:45 -625.916438 0.428701 BFGS: 25 15:08:46 -625.946376 0.423908 BFGS: 26 15:08:47 -625.975582 0.419022 BFGS: 27 15:08:47 -626.004197 0.414107 BFGS: 28 15:08:48 -626.032342 0.409223 BFGS: 29 15:08:48 -626.060114 0.404423 BFGS: 30 15:08:49 -626.087581 0.399754 BFGS: 31 15:08:49 -626.114783 0.395251 BFGS: 32 15:08:50 -626.141721 0.390949 BFGS: 33 15:08:50 -626.168328 0.386986 BFGS: 34 15:08:51 -626.193779 0.387067 BFGS: 35 15:08:51 -626.219039 0.376304 BFGS: 36 15:08:52 -626.244338 0.367142 BFGS: 37 15:08:52 -626.269704 0.357930 BFGS: 38 15:08:53 -626.295044 0.349281 BFGS: 39 15:08:53 -626.320374 0.340702 BFGS: 40 15:08:54 -626.345650 0.332401 BFGS: 41 15:08:54 -626.370872 0.324119 BFGS: 42 15:08:55 -626.396009 0.315929 BFGS: 43 15:08:55 -626.421052 0.307650 BFGS: 44 15:08:55 -626.445977 0.302941 BFGS: 45 15:08:56 -626.470769 0.300620 BFGS: 46 15:08:57 -626.495406 0.297702 BFGS: 47 15:08:57 -626.519869 0.294229 BFGS: 48 15:08:58 -626.544134 0.295866 BFGS: 49 15:08:58 -626.568190 0.297714 BFGS: 50 15:08:59 -626.592049 0.298409 BFGS: 51 15:08:59 -626.615825 0.297855 BFGS: 52 15:09:00 -626.641521 0.301369 BFGS: 53 15:09:00 -626.665008 0.299356 BFGS: 54 15:09:01 -626.689041 0.302233 BFGS: 55 15:09:02 -626.712547 0.303437 BFGS: 56 15:09:02 -626.735641 0.303476 BFGS: 57 15:09:03 -626.758445 0.303421 BFGS: 58 15:09:03 -626.781999 0.324057 BFGS: 59 15:09:04 -626.816691 0.381011 BFGS: 60 15:09:04 -626.851006 0.292666 BFGS: 61 15:09:05 -626.878887 0.283757 BFGS: 62 15:09:05 -626.905447 0.270736 BFGS: 63 15:09:06 -626.931188 0.250422 BFGS: 64 15:09:06 -626.969742 0.299591 BFGS: 65 15:09:06 -626.997158 0.239916 BFGS: 66 15:09:07 -627.024150 0.219090 BFGS: 67 15:09:07 -627.050773 0.195180 BFGS: 68 15:09:08 -627.074844 0.172819 BFGS: 69 15:09:08 -627.097960 0.156703 BFGS: 70 15:09:09 -627.124152 0.140513 BFGS: 71 15:09:09 -627.143394 0.127601 BFGS: 72 15:09:10 -627.159977 0.115071 BFGS: 73 15:09:10 -627.175125 0.101526 BFGS: 74 15:09:11 -627.187574 0.095017 BFGS: 75 15:09:11 -627.198450 0.081781 BFGS: 76 15:09:11 -627.206684 0.083346 BFGS: 77 15:09:12 -627.213239 0.071560 BFGS: 78 15:09:12 -627.217289 0.083411 BFGS: 79 15:09:12 -627.219817 0.072225 BFGS: 80 15:09:13 -627.220251 0.077047 BFGS: 81 15:09:13 -627.221341 0.096328 BFGS: 82 15:09:13 -627.222459 0.073243 BFGS: 83 15:09:14 -627.223020 0.039564 BFGS: 84 15:09:14 -627.224030 0.048487 BFGS: 85 15:09:15 -627.225578 0.084362 BFGS: 86 15:09:15 -627.227228 0.083969 BFGS: 87 15:09:15 -627.228184 0.045969 BFGS: 88 15:09:16 -627.228579 0.041364 BFGS: 89 15:09:16 -627.228897 0.048278 BFGS: 90 15:09:17 -627.229323 0.069037 BFGS: 91 15:09:17 -627.229755 0.061208 BFGS: 92 15:09:17 -627.230174 0.057732 BFGS: 93 15:09:18 -627.230696 0.055316 BFGS: 94 15:09:18 -627.231487 0.053833 BFGS: 95 15:09:18 -627.232933 0.070116 BFGS: 96 15:09:19 -627.235625 0.087215 BFGS: 97 15:09:19 -627.239383 0.087238 BFGS: 98 15:09:19 -627.242784 0.092069 BFGS: 99 15:09:19 -627.245781 0.085575 BFGS: 100 15:09:20 -627.248119 0.071306 BFGS: 101 15:09:20 -627.249465 0.068832 BFGS: 102 15:09:20 -627.244003 0.070485 BFGS: 103 15:09:21 -627.243943 0.076676 BFGS: 104 15:09:21 -627.249157 0.078368 BFGS: 105 15:09:21 -627.249584 0.077617 BFGS: 106 15:09:21 -627.251433 0.107914 BFGS: 107 15:09:21 -627.253415 0.142176 BFGS: 108 15:09:21 -627.255680 0.165332 BFGS: 109 15:09:21 -627.258182 0.178060 BFGS: 110 15:09:21 -627.260837 0.181633 BFGS: 111 15:09:21 -627.263548 0.176826 BFGS: 112 15:09:21 -627.266210 0.163948 BFGS: 113 15:09:22 -627.268529 0.144510 BFGS: 114 15:09:22 -627.270459 0.119520 BFGS: 115 15:09:22 -627.271996 0.089621 BFGS: 116 15:09:23 -627.273124 0.055652 BFGS: 117 15:09:23 -627.273825 0.023254 BFGS: 118 15:09:23 -627.273938 0.020623 BFGS: 119 15:09:23 -627.273960 0.023990 BFGS: 120 15:09:24 -627.273860 0.019973 BFGS: 121 15:09:24 -627.273756 0.009376 BFGS: 122 15:09:24 -627.273723 0.002576 BFGS: 123 15:09:24 -627.273720 0.000179 BFGS: 124 15:09:25 -627.273723 0.000219 BFGS: 125 15:09:25 -627.273724 0.000052 BFGS: 126 15:09:25 -627.273724 0.000004 BFGS: 127 15:09:25 -627.273724 0.000001 BFGS: 128 15:09:25 -627.273724 0.000001 BFGS: 129 15:09:25 -627.273724 0.000000 BFGS: 130 15:09:26 -627.273724 0.000000 BFGS: 131 15:09:26 -627.273724 0.000000 BFGS: 132 15:09:26 -627.273724 0.000000 Minimization converged after 132 steps. Maximum force component: 3.7910506835908835e-09 eV/Angstrom Maximum stress component: 2.6204849718959476e-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 5.59025378e-33] [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 3.13973157e-33] [7.91217660e-01 2.91217660e-01 2.50000000e-01] [7.08782340e-01 2.08782340e-01 7.50000000e-01] [2.08782340e-01 7.91217660e-01 7.81103953e-33] [2.91217660e-01 7.08782340e-01 5.00000000e-01] [7.08782340e-01 2.91217660e-01 5.00000000e-01] [7.91217660e-01 2.08782340e-01 0.00000000e+00] [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 9.23036773e-32 6.76813614e-01] [8.38878616e-01 4.35394704e-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] [1.93626267e-32 3.38878616e-01 9.26813614e-01] [5.00000000e-01 1.61121384e-01 4.26813614e-01] [3.96969344e-32 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] [0.00000000e+00 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] [2.39412337e-32 7.64153483e-01 7.11923462e-01] [0.00000000e+00 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([[8.846823015255778, 8.072249198039546e-37, 1.2583827126978544e-38], [2.7806255863975228e-39, 8.84682301525574, -9.428279799852863e-18], [-2.4214952939335205e-37, -2.090402222964776e-17, 20.119714278243343]]) forces = [[-1.42721859e-09 -1.74472820e-30 -5.07892993e-28] [ 1.42721859e-09 6.97891281e-30 1.01578599e-27] [ 6.97891281e-30 -1.42721859e-09 1.52102242e-27] [-7.85127691e-30 1.42721859e-09 -1.52102242e-27] [ 1.42721859e-09 1.04683692e-29 -9.12630918e-48] [-1.42721859e-09 -3.48945641e-30 1.52367898e-27] [-3.05327436e-30 1.42721859e-09 -1.52102242e-27] [-4.48585952e-49 -1.42721859e-09 1.52102242e-27] [-1.42721859e-09 -3.48945641e-30 -5.07892993e-28] [ 1.42721859e-09 5.23418461e-30 2.03157197e-27] [ 8.72364102e-30 -1.42721859e-09 1.52102242e-27] [-6.97891281e-30 1.42721859e-09 -1.52102242e-27] [ 1.42721859e-09 6.97891281e-30 5.07892993e-28] [-1.42721859e-09 -2.24099284e-45 2.03157197e-27] [ 4.48585952e-49 1.42721859e-09 -1.52102242e-27] [ 1.74472820e-30 -1.42721859e-09 1.52102242e-27] [ 4.25190004e-10 4.25190004e-10 -8.34055330e-28] [-4.25190004e-10 -4.25190004e-10 5.80108834e-28] [-4.25190004e-10 4.25190004e-10 5.62650400e-28] [ 4.25190004e-10 -4.25190004e-10 4.53135585e-28] [-4.25190004e-10 4.25190004e-10 5.47574072e-29] [ 4.25190004e-10 -4.25190004e-10 -5.62650400e-28] [ 4.25190004e-10 4.25190004e-10 -1.40543495e-27] [-4.25190004e-10 -4.25190004e-10 3.26162337e-28] [-4.25190004e-10 -4.25190004e-10 9.61028578e-28] [ 4.25190004e-10 4.25190004e-10 -4.53135585e-28] [ 4.25190004e-10 -4.25190004e-10 -3.08703903e-28] [-4.25190004e-10 4.25190004e-10 -8.34055330e-28] [ 4.25190004e-10 -4.25190004e-10 6.43595458e-28] [-4.25190004e-10 4.25190004e-10 -8.34055330e-28] [-4.25190004e-10 -4.25190004e-10 1.46892157e-27] [ 4.25190004e-10 4.25190004e-10 -4.53135585e-28] [ 1.96281923e-30 -6.28113710e-10 -1.27677934e-10] [-8.72364102e-31 6.28113710e-10 -1.27677934e-10] [ 6.28113710e-10 1.35272175e-28 -1.27677934e-10] [-6.28113710e-10 1.32655083e-28 -1.27677934e-10] [ 1.52663718e-30 -6.28113710e-10 1.27677934e-10] [-1.30854615e-30 6.28113710e-10 1.27677934e-10] [-6.28113710e-10 -1.37016903e-28 1.27677934e-10] [ 6.28113710e-10 -1.29165626e-28 1.27677934e-10] [-6.28113710e-10 -1.31782719e-28 1.27677934e-10] [ 6.28113710e-10 -1.32655083e-28 1.27677934e-10] [ 6.28113710e-10 1.33527447e-28 -1.27677934e-10] [-6.28113710e-10 1.33527447e-28 -1.27677934e-10] [ 2.61709230e-30 -6.28113710e-10 -1.27677934e-10] [-2.18091025e-31 6.28113710e-10 -1.27677934e-10] [ 4.36182051e-31 -6.28113710e-10 1.27677934e-10] [ 1.96281923e-30 6.28113710e-10 1.27677934e-10] [-6.10654871e-30 7.75628374e-10 1.46324866e-09] [-1.19950064e-30 -7.75628374e-10 1.46324866e-09] [-7.75628374e-10 -1.51679965e-27 1.46324866e-09] [ 7.75628374e-10 -1.51767201e-27 1.46324866e-09] [-3.05327436e-30 7.75628374e-10 -1.46324866e-09] [ 8.72364102e-31 -7.75628374e-10 -1.46324866e-09] [ 7.75628374e-10 1.51243783e-27 -1.46324866e-09] [-7.75628374e-10 1.52247002e-27 -1.46324866e-09] [ 7.75628374e-10 1.52214288e-27 -1.46324866e-09] [-7.75628374e-10 1.51156547e-27 -1.46324866e-09] [-7.75628374e-10 -1.52552329e-27 1.46324866e-09] [ 7.75628374e-10 -1.52552329e-27 1.46324866e-09] [-6.48820801e-30 7.75628374e-10 1.46324866e-09] [ 8.72364102e-31 -7.75628374e-10 1.46324866e-09] [ 5.23418461e-30 7.75628374e-10 -1.46324866e-09] [ 3.92563846e-30 -7.75628374e-10 -1.46324866e-09] [-8.61139828e-10 2.57444858e-09 3.79105068e-09] [ 8.61139828e-10 -2.57444858e-09 3.79105068e-09] [-2.57444858e-09 -8.61139828e-10 3.79105068e-09] [ 2.57444858e-09 8.61139828e-10 3.79105068e-09] [ 8.61139828e-10 2.57444858e-09 -3.79105068e-09] [-8.61139828e-10 -2.57444858e-09 -3.79105068e-09] [ 2.57444858e-09 -8.61139828e-10 -3.79105068e-09] [-2.57444858e-09 8.61139828e-10 -3.79105068e-09] [ 8.61139828e-10 -2.57444858e-09 -3.79105068e-09] [-8.61139828e-10 2.57444858e-09 -3.79105068e-09] [ 2.57444858e-09 8.61139828e-10 -3.79105068e-09] [-2.57444858e-09 -8.61139828e-10 -3.79105068e-09] [-8.61139828e-10 -2.57444858e-09 3.79105068e-09] [ 8.61139828e-10 2.57444858e-09 3.79105068e-09] [-2.57444858e-09 8.61139828e-10 3.79105068e-09] [ 2.57444858e-09 -8.61139828e-10 3.79105068e-09] [-8.61139828e-10 2.57444858e-09 3.79105068e-09] [ 8.61139828e-10 -2.57444858e-09 3.79105068e-09] [-2.57444858e-09 -8.61139828e-10 3.79105068e-09] [ 2.57444858e-09 8.61139828e-10 3.79105068e-09] [ 8.61139828e-10 2.57444858e-09 -3.79105068e-09] [-8.61139828e-10 -2.57444858e-09 -3.79105068e-09] [ 2.57444858e-09 -8.61139828e-10 -3.79105068e-09] [-2.57444858e-09 8.61139828e-10 -3.79105068e-09] [ 8.61139828e-10 -2.57444858e-09 -3.79105068e-09] [-8.61139828e-10 2.57444858e-09 -3.79105068e-09] [ 2.57444858e-09 8.61139828e-10 -3.79105068e-09] [-2.57444858e-09 -8.61139828e-10 -3.79105068e-09] [-8.61139828e-10 -2.57444858e-09 3.79105068e-09] [ 8.61139828e-10 2.57444858e-09 3.79105068e-09] [-2.57444858e-09 8.61139828e-10 3.79105068e-09] [ 2.57444858e-09 -8.61139828e-10 3.79105068e-09]] stress = [-2.62048497e-11 -2.62048497e-11 4.52537275e-13 1.16499630e-27 -3.43556674e-49 8.81768853e-65] energy per atom = -6.4380946701497 =============================================== ==== 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 15:09:33 -620.747996 9.874829 BFGS: 1 15:09:33 -612.613687 7.020335 BFGS: 2 15:09:33 -610.456582 5.706349 BFGS: 3 15:09:33 -617.578223 15.721813 BFGS: 4 15:09:33 -610.791443 27.077047 BFGS: 5 15:09:33 -615.857487 4.087647 BFGS: 6 15:09:33 -618.941124 6.913896 BFGS: 7 15:09:33 -614.643110 7.366454 BFGS: 8 15:09:33 -621.983964 14.902721 BFGS: 9 15:09:33 -615.266257 23.675260 BFGS: 10 15:09:33 -620.397691 11.001627 BFGS: 11 15:09:33 -614.094908 11.741404 BFGS: 12 15:09:34 -623.023603 2.856994 BFGS: 13 15:09:34 -623.762909 2.117184 BFGS: 14 15:09:34 -623.820750 1.016408 BFGS: 15 15:09:34 -623.889740 0.487758 BFGS: 16 15:09:34 -623.898562 1.457615 BFGS: 17 15:09:34 -623.932704 0.436967 BFGS: 18 15:09:34 -623.945793 0.385715 BFGS: 19 15:09:34 -623.970116 0.249047 BFGS: 20 15:09:34 -623.973226 0.198486 BFGS: 21 15:09:34 -623.980767 0.214954 BFGS: 22 15:09:34 -623.982474 0.207603 BFGS: 23 15:09:34 -623.987178 0.211499 BFGS: 24 15:09:34 -623.995704 0.219225 BFGS: 25 15:09:34 -624.003468 0.220410 BFGS: 26 15:09:34 -624.011123 0.216448 BFGS: 27 15:09:34 -624.018503 0.208340 BFGS: 28 15:09:34 -624.025397 0.196691 BFGS: 29 15:09:34 -624.031678 0.182033 BFGS: 30 15:09:34 -624.037316 0.164949 BFGS: 31 15:09:35 -624.042363 0.146107 BFGS: 32 15:09:35 -624.046934 0.126235 BFGS: 33 15:09:35 -624.051176 0.105996 BFGS: 34 15:09:35 -624.055253 0.085942 BFGS: 35 15:09:35 -624.059314 0.077853 BFGS: 36 15:09:35 -624.063483 0.099350 BFGS: 37 15:09:35 -624.067847 0.115018 BFGS: 38 15:09:35 -624.072466 0.123813 BFGS: 39 15:09:35 -624.077362 0.123969 BFGS: 40 15:09:35 -624.082508 0.111594 BFGS: 41 15:09:35 -624.087712 0.075382 BFGS: 42 15:09:35 -624.090329 0.033350 BFGS: 43 15:09:35 -624.091798 0.021155 BFGS: 44 15:09:35 -624.092677 0.018528 BFGS: 45 15:09:35 -624.093150 0.020543 BFGS: 46 15:09:35 -624.093645 0.022870 BFGS: 47 15:09:35 -624.094061 0.023738 BFGS: 48 15:09:35 -624.094268 0.024149 BFGS: 49 15:09:35 -624.094317 0.023632 BFGS: 50 15:09:36 -624.094300 0.023870 BFGS: 51 15:09:36 -624.094279 0.023584 BFGS: 52 15:09:36 -624.094271 0.023890 BFGS: 53 15:09:36 -624.094358 0.023459 BFGS: 54 15:09:36 -624.094695 0.033142 BFGS: 55 15:09:36 -624.095563 0.047890 BFGS: 56 15:09:36 -624.096744 0.053224 BFGS: 57 15:09:36 -624.098207 0.053697 BFGS: 58 15:09:36 -624.099856 0.050542 BFGS: 59 15:09:36 -624.101596 0.045046 BFGS: 60 15:09:36 -624.103287 0.038247 BFGS: 61 15:09:36 -624.104835 0.038458 BFGS: 62 15:09:36 -624.106253 0.039054 BFGS: 63 15:09:36 -624.107547 0.038471 BFGS: 64 15:09:36 -624.108727 0.036647 BFGS: 65 15:09:36 -624.109801 0.033393 BFGS: 66 15:09:36 -624.110782 0.028254 BFGS: 67 15:09:36 -624.111705 0.019978 BFGS: 68 15:09:36 -624.112100 0.016931 BFGS: 69 15:09:37 -624.112363 0.014825 BFGS: 70 15:09:37 -624.112280 0.011803 BFGS: 71 15:09:37 -624.112173 0.007875 BFGS: 72 15:09:37 -624.112101 0.003824 BFGS: 73 15:09:37 -624.112068 0.000659 BFGS: 74 15:09:37 -624.112076 0.000162 BFGS: 75 15:09:37 -624.112083 0.000033 BFGS: 76 15:09:37 -624.112085 0.000009 BFGS: 77 15:09:37 -624.112085 0.000008 BFGS: 78 15:09:37 -624.112085 0.000002 BFGS: 79 15:09:37 -624.112085 0.000001 BFGS: 80 15:09:37 -624.112085 0.000000 BFGS: 81 15:09:37 -624.112085 0.000000 BFGS: 82 15:09:37 -624.112085 0.000000 BFGS: 83 15:09:37 -624.112085 0.000000 Minimization converged after 83 steps. Maximum force component: 4.237239535055369e-09 eV/Angstrom Maximum stress component: 5.130395922047307e-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 0.00000000e+00] [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 4.63778650e-32] [6.93907418e-01 1.93907418e-01 2.50000000e-01] [8.06092582e-01 3.06092582e-01 7.50000000e-01] [3.06092582e-01 6.93907418e-01 3.99239874e-32] [1.93907418e-01 8.06092582e-01 5.00000000e-01] [8.06092582e-01 1.93907418e-01 5.00000000e-01] [6.93907418e-01 3.06092582e-01 0.00000000e+00] [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 6.66517949e-33 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 3.02962704e-34 3.29159769e-01] [1.42618479e-01 5.00000000e-01 8.29159769e-01] [1.42618479e-01 2.54488671e-32 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 0.00000000e+00 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 0.00000000e+00 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([[10.171179063587628, -3.9072365247045386e-36, -1.1969253764737643e-36], [-1.708836948536378e-35, 10.171179063587626, -2.659029539960961e-17], [3.510299288822614e-35, -5.499734450567412e-17, 20.530909827256856]]) forces = [[-1.20430873e-09 -4.01182276e-30 -4.04900803e-30] [ 1.20430873e-09 2.00591138e-30 6.07351204e-30] [-1.37906407e-30 -1.20430873e-09 3.14738625e-27] [ 3.00886707e-30 1.20430873e-09 -3.15042301e-27] [ 1.20430873e-09 2.00591138e-30 6.07351204e-30] [-1.20430873e-09 2.00591138e-30 -6.07351204e-30] [-1.00295569e-30 1.20430873e-09 -3.14232499e-27] [ 1.00295569e-30 -1.20430873e-09 3.15035974e-27] [-1.20430873e-09 -4.01182276e-30 2.02450401e-30] [ 1.20430873e-09 4.01182276e-30 -4.04900803e-30] [-1.00295569e-30 -1.20430873e-09 3.14637400e-27] [-3.00886707e-30 1.20430873e-09 -3.14960055e-27] [ 1.20430873e-09 4.01182276e-30 8.09801606e-30] [-1.20430873e-09 2.00591138e-30 4.04900803e-30] [ 3.63571438e-30 1.20430873e-09 -3.14536175e-27] [ 3.00886707e-30 -1.20430873e-09 3.14434950e-27] [-2.25392984e-10 -2.25392984e-10 5.97338063e-28] [ 2.25392984e-10 2.25392984e-10 -5.80129779e-28] [ 2.25392984e-10 -2.25392984e-10 5.97338063e-28] [-2.25392984e-10 2.25392984e-10 -5.89240047e-28] [ 2.25392984e-10 -2.25392984e-10 5.93289055e-28] [-2.25392984e-10 2.25392984e-10 -5.96831937e-28] [-2.25392984e-10 -2.25392984e-10 5.96325811e-28] [ 2.25392984e-10 2.25392984e-10 -5.89240047e-28] [ 2.25392984e-10 2.25392984e-10 -5.95313559e-28] [-2.25392984e-10 -2.25392984e-10 5.85191039e-28] [-2.25392984e-10 2.25392984e-10 -5.97338063e-28] [ 2.25392984e-10 -2.25392984e-10 5.88227795e-28] [-2.25392984e-10 2.25392984e-10 -5.89240047e-28] [ 2.25392984e-10 -2.25392984e-10 5.97338063e-28] [ 2.25392984e-10 2.25392984e-10 -5.93289055e-28] [-2.25392984e-10 -2.25392984e-10 5.91264551e-28] [ 2.00591138e-30 -2.28567564e-09 -8.54356919e-10] [-4.51330061e-30 2.28567564e-09 -8.54356919e-10] [ 2.28567564e-09 2.29062157e-27 -8.54356919e-10] [-2.28567564e-09 2.28861566e-27 -8.54356919e-10] [ 2.00591138e-30 -2.28567564e-09 8.54356919e-10] [-2.00591138e-30 2.28567564e-09 8.54356919e-10] [-2.28567564e-09 -2.28761271e-27 8.54356919e-10] [ 2.28567564e-09 -2.28736197e-27 8.54356919e-10] [-2.28567564e-09 -2.28560680e-27 8.54356919e-10] [ 2.28567564e-09 -2.28460384e-27 8.54356919e-10] [ 2.28567564e-09 2.28811418e-27 -8.54356919e-10] [-2.28567564e-09 2.29062157e-27 -8.54356919e-10] [-2.00591138e-30 -2.28567564e-09 -8.54356919e-10] [-4.01182276e-30 2.28567564e-09 -8.54356919e-10] [ 5.01477845e-31 -2.28567564e-09 8.54356919e-10] [-1.00295569e-30 2.28567564e-09 8.54356919e-10] [-3.13423653e-31 5.85827186e-10 5.09022251e-10] [ 2.00591138e-30 -5.85827186e-10 5.09022251e-10] [-5.85827186e-10 -1.36605495e-27 5.09022251e-10] [ 5.85827186e-10 -1.36455052e-27 5.09022251e-10] [ 5.01477845e-31 5.85827186e-10 -5.09022251e-10] [-2.00591138e-30 -5.85827186e-10 -5.09022251e-10] [ 5.85827186e-10 1.36404904e-27 -5.09022251e-10] [-5.85827186e-10 1.36254461e-27 -5.09022251e-10] [ 5.85827186e-10 1.36429978e-27 -5.09022251e-10] [-5.85827186e-10 1.36404904e-27 -5.09022251e-10] [-5.85827186e-10 -1.36455052e-27 5.09022251e-10] [ 5.85827186e-10 -1.36154165e-27 5.09022251e-10] [-1.50443354e-30 5.85827186e-10 5.09022251e-10] [ 1.25369461e-30 -5.85827186e-10 5.09022251e-10] [-3.76108384e-31 5.85827186e-10 -5.09022251e-10] [-2.00591138e-30 -5.85827186e-10 -5.09022251e-10] [-1.70646102e-09 -1.80422190e-09 4.23723954e-09] [ 1.70646102e-09 1.80422190e-09 4.23723954e-09] [ 1.80422190e-09 -1.70646102e-09 4.23723954e-09] [-1.80422190e-09 1.70646102e-09 4.23723954e-09] [ 1.70646102e-09 -1.80422190e-09 -4.23723954e-09] [-1.70646102e-09 1.80422190e-09 -4.23723954e-09] [-1.80422190e-09 -1.70646102e-09 -4.23723954e-09] [ 1.80422190e-09 1.70646102e-09 -4.23723954e-09] [ 1.70646102e-09 1.80422190e-09 -4.23723954e-09] [-1.70646102e-09 -1.80422190e-09 -4.23723954e-09] [-1.80422190e-09 1.70646102e-09 -4.23723954e-09] [ 1.80422190e-09 -1.70646102e-09 -4.23723954e-09] [-1.70646102e-09 1.80422190e-09 4.23723954e-09] [ 1.70646102e-09 -1.80422190e-09 4.23723954e-09] [ 1.80422190e-09 1.70646102e-09 4.23723954e-09] [-1.80422190e-09 -1.70646102e-09 4.23723954e-09] [-1.70646102e-09 -1.80422190e-09 4.23723954e-09] [ 1.70646102e-09 1.80422190e-09 4.23723954e-09] [ 1.80422190e-09 -1.70646102e-09 4.23723954e-09] [-1.80422190e-09 1.70646102e-09 4.23723954e-09] [ 1.70646102e-09 -1.80422190e-09 -4.23723954e-09] [-1.70646102e-09 1.80422190e-09 -4.23723954e-09] [-1.80422190e-09 -1.70646102e-09 -4.23723954e-09] [ 1.80422190e-09 1.70646102e-09 -4.23723954e-09] [ 1.70646102e-09 1.80422190e-09 -4.23723954e-09] [-1.70646102e-09 -1.80422190e-09 -4.23723954e-09] [-1.80422190e-09 1.70646102e-09 -4.23723954e-09] [ 1.80422190e-09 -1.70646102e-09 -4.23723954e-09] [-1.70646102e-09 1.80422190e-09 4.23723954e-09] [ 1.70646102e-09 -1.80422190e-09 4.23723954e-09] [ 1.80422190e-09 1.70646102e-09 4.23723954e-09] [-1.80422190e-09 -1.70646102e-09 4.23723954e-09]] stress = [-1.81019014e-11 -1.81019014e-11 5.13039592e-11 2.38847521e-26 -9.44410804e-34 -4.21346352e-49] energy per atom = -6.405160927432955 =============================================== 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