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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 16:15:59 -631.536512 1.223779 BFGS: 1 16:16:00 -632.137840 2.442722 BFGS: 2 16:16:00 -632.780507 0.667476 BFGS: 3 16:16:00 -633.479393 0.441572 BFGS: 4 16:16:01 -633.295079 3.710149 BFGS: 5 16:16:01 -633.696530 0.432687 BFGS: 6 16:16:01 -633.747529 0.372890 BFGS: 7 16:16:01 -633.795602 1.862531 BFGS: 8 16:16:01 -633.896240 0.375985 BFGS: 9 16:16:01 -633.930348 0.378480 BFGS: 10 16:16:02 -633.995526 0.449453 BFGS: 11 16:16:02 -634.035287 0.435797 BFGS: 12 16:16:02 -634.081141 0.407733 BFGS: 13 16:16:02 -634.133122 0.374838 BFGS: 14 16:16:02 -634.186072 0.362912 BFGS: 15 16:16:02 -634.239430 0.367430 BFGS: 16 16:16:02 -634.292491 0.361486 BFGS: 17 16:16:02 -634.337845 0.355153 BFGS: 18 16:16:02 -634.379985 0.353532 BFGS: 19 16:16:03 -634.420996 0.350610 BFGS: 20 16:16:03 -634.461875 0.347944 BFGS: 21 16:16:04 -634.502820 0.352054 BFGS: 22 16:16:04 -634.543720 0.359357 BFGS: 23 16:16:04 -634.584587 0.368173 BFGS: 24 16:16:05 -634.625690 0.376517 BFGS: 25 16:16:05 -634.667354 0.383144 BFGS: 26 16:16:06 -634.709785 0.387733 BFGS: 27 16:16:06 -634.753033 0.390514 BFGS: 28 16:16:07 -634.797032 0.391861 BFGS: 29 16:16:07 -634.841644 0.392081 BFGS: 30 16:16:07 -634.886641 0.391361 BFGS: 31 16:16:07 -634.931633 0.389807 BFGS: 32 16:16:08 -634.976464 0.387481 BFGS: 33 16:16:08 -635.020982 0.384423 BFGS: 34 16:16:08 -635.065047 0.380663 BFGS: 35 16:16:08 -635.108529 0.376229 BFGS: 36 16:16:08 -635.151312 0.371148 BFGS: 37 16:16:08 -635.193292 0.365447 BFGS: 38 16:16:08 -635.234383 0.359153 BFGS: 39 16:16:08 -635.275752 0.352707 BFGS: 40 16:16:08 -635.312212 0.344765 BFGS: 41 16:16:08 -635.349816 0.339454 BFGS: 42 16:16:09 -635.386184 0.330682 BFGS: 43 16:16:09 -635.422470 0.322919 BFGS: 44 16:16:09 -635.457457 0.313351 BFGS: 45 16:16:09 -635.491813 0.304188 BFGS: 46 16:16:10 -635.524887 0.293851 BFGS: 47 16:16:10 -635.557091 0.283666 BFGS: 48 16:16:11 -635.588027 0.272572 BFGS: 49 16:16:11 -635.617983 0.261535 BFGS: 50 16:16:11 -635.646672 0.249692 BFGS: 51 16:16:12 -635.674330 0.237893 BFGS: 52 16:16:12 -635.700717 0.225295 BFGS: 53 16:16:13 -635.726052 0.212792 BFGS: 54 16:16:13 -635.750103 0.199400 BFGS: 55 16:16:14 -635.773799 0.196974 BFGS: 56 16:16:14 -635.797107 0.184281 BFGS: 57 16:16:15 -635.819220 0.169920 BFGS: 58 16:16:15 -635.840224 0.155925 BFGS: 59 16:16:15 -635.859894 0.140553 BFGS: 60 16:16:16 -635.878397 0.125694 BFGS: 61 16:16:16 -635.895482 0.109279 BFGS: 62 16:16:16 -635.911512 0.117297 BFGS: 63 16:16:16 -635.926266 0.123233 BFGS: 64 16:16:17 -635.941272 0.131869 BFGS: 65 16:16:17 -635.958931 0.135351 BFGS: 66 16:16:18 -635.960882 0.131401 BFGS: 67 16:16:18 -635.965381 0.116471 BFGS: 68 16:16:18 -635.969794 0.112654 BFGS: 69 16:16:19 -635.971086 0.105163 BFGS: 70 16:16:19 -635.975134 0.100392 BFGS: 71 16:16:19 -635.979934 0.098781 BFGS: 72 16:16:20 -635.984993 0.105811 BFGS: 73 16:16:20 -635.989401 0.113934 BFGS: 74 16:16:21 -635.994437 0.121827 BFGS: 75 16:16:21 -636.000406 0.138544 BFGS: 76 16:16:21 -636.007461 0.144693 BFGS: 77 16:16:21 -636.013755 0.121276 BFGS: 78 16:16:21 -636.017923 0.113425 BFGS: 79 16:16:22 -636.022016 0.105800 BFGS: 80 16:16:22 -636.026467 0.108648 BFGS: 81 16:16:22 -636.031328 0.113951 BFGS: 82 16:16:22 -636.036554 0.119396 BFGS: 83 16:16:22 -636.042078 0.123000 BFGS: 84 16:16:22 -636.047825 0.125045 BFGS: 85 16:16:22 -636.053741 0.125761 BFGS: 86 16:16:23 -636.059754 0.125308 BFGS: 87 16:16:23 -636.065800 0.123833 BFGS: 88 16:16:24 -636.071821 0.121456 BFGS: 89 16:16:24 -636.077758 0.118279 BFGS: 90 16:16:24 -636.083549 0.114399 BFGS: 91 16:16:25 -636.089159 0.109901 BFGS: 92 16:16:25 -636.094533 0.104849 BFGS: 93 16:16:25 -636.099629 0.099308 BFGS: 94 16:16:26 -636.104408 0.093332 BFGS: 95 16:16:26 -636.108832 0.086971 BFGS: 96 16:16:26 -636.112869 0.080264 BFGS: 97 16:16:27 -636.116489 0.074751 BFGS: 98 16:16:27 -636.120467 0.068940 BFGS: 99 16:16:27 -636.124047 0.059451 BFGS: 100 16:16:28 -636.126676 0.047067 BFGS: 101 16:16:28 -636.129111 0.042458 BFGS: 102 16:16:29 -636.130922 0.039648 BFGS: 103 16:16:29 -636.132209 0.036545 BFGS: 104 16:16:29 -636.132972 0.033329 BFGS: 105 16:16:30 -636.133256 0.029754 BFGS: 106 16:16:30 -636.133093 0.025789 BFGS: 107 16:16:31 -636.132500 0.022620 BFGS: 108 16:16:31 -636.131479 0.020683 BFGS: 109 16:16:32 -636.129957 0.016134 BFGS: 110 16:16:32 -636.129134 0.011669 BFGS: 111 16:16:32 -636.128085 0.005461 BFGS: 112 16:16:33 -636.127835 0.007996 BFGS: 113 16:16:33 -636.127691 0.011711 BFGS: 114 16:16:34 -636.127314 0.012410 BFGS: 115 16:16:34 -636.126506 0.008764 BFGS: 116 16:16:35 -636.125788 0.002974 BFGS: 117 16:16:35 -636.125578 0.000465 BFGS: 118 16:16:36 -636.125595 0.000342 BFGS: 119 16:16:36 -636.125615 0.000300 BFGS: 120 16:16:36 -636.125630 0.000175 BFGS: 121 16:16:37 -636.125629 0.000080 BFGS: 122 16:16:38 -636.125626 0.000030 BFGS: 123 16:16:39 -636.125625 0.000009 BFGS: 124 16:16:39 -636.125624 0.000001 BFGS: 125 16:16:40 -636.125624 0.000000 BFGS: 126 16:16:40 -636.125624 0.000000 BFGS: 127 16:16:41 -636.125624 0.000000 Minimization converged after 127 steps. Maximum force component: 6.2135092998497685e-09 eV/Angstrom Maximum stress component: 1.2976411361543097e-10 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 = [[2.70229300e-01 2.50000000e-01 1.25000000e-01] [2.29770700e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 7.70229300e-01 3.75000000e-01] [7.50000000e-01 7.29770700e-01 8.75000000e-01] [7.29770700e-01 2.50000000e-01 1.25000000e-01] [7.70229300e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 7.29770700e-01 8.75000000e-01] [2.50000000e-01 7.70229300e-01 3.75000000e-01] [7.70229300e-01 7.50000000e-01 6.25000000e-01] [7.29770700e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.70229300e-01 8.75000000e-01] [2.50000000e-01 2.29770700e-01 3.75000000e-01] [2.29770700e-01 7.50000000e-01 6.25000000e-01] [2.70229300e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 2.29770700e-01 3.75000000e-01] [7.50000000e-01 2.70229300e-01 8.75000000e-01] [2.26720771e-01 2.26720771e-01 1.11525106e-32] [2.73279229e-01 2.73279229e-01 5.00000000e-01] [7.73279229e-01 7.26720771e-01 2.50000000e-01] [7.26720771e-01 7.73279229e-01 7.50000000e-01] [2.73279229e-01 2.26720771e-01 7.50000000e-01] [2.26720771e-01 2.73279229e-01 2.50000000e-01] [7.26720771e-01 7.26720771e-01 5.00000000e-01] [7.73279229e-01 7.73279229e-01 1.97371322e-32] [7.73279229e-01 2.73279229e-01 2.50000000e-01] [7.26720771e-01 2.26720771e-01 7.50000000e-01] [2.26720771e-01 7.73279229e-01 1.29144198e-32] [2.73279229e-01 7.26720771e-01 5.00000000e-01] [7.26720771e-01 2.73279229e-01 5.00000000e-01] [7.73279229e-01 2.26720771e-01 0.00000000e+00] [2.73279229e-01 7.73279229e-01 7.50000000e-01] [2.26720771e-01 7.26720771e-01 2.50000000e-01] [0.00000000e+00 8.35228650e-01 3.18109837e-01] [5.00000000e-01 6.64771350e-01 8.18109837e-01] [1.64771350e-01 5.00000000e-01 5.68109837e-01] [3.35228650e-01 0.00000000e+00 6.81098368e-02] [5.00000000e-01 8.35228650e-01 4.31890163e-01] [9.69686687e-33 6.64771350e-01 9.31890163e-01] [3.35228650e-01 5.00000000e-01 1.81890163e-01] [1.64771350e-01 8.52782374e-33 6.81890163e-01] [8.35228650e-01 7.70984881e-32 6.81890163e-01] [6.64771350e-01 5.00000000e-01 1.81890163e-01] [6.64771350e-01 0.00000000e+00 6.81098368e-02] [8.35228650e-01 5.00000000e-01 5.68109837e-01] [5.00000000e-01 3.35228650e-01 8.18109837e-01] [0.00000000e+00 1.64771350e-01 3.18109837e-01] [1.88058604e-32 3.35228650e-01 9.31890163e-01] [5.00000000e-01 1.64771350e-01 4.31890163e-01] [2.72795555e-32 2.36280666e-01 7.02503713e-01] [5.00000000e-01 2.63719334e-01 2.02503713e-01] [7.63719334e-01 5.00000000e-01 9.52503713e-01] [7.36280666e-01 0.00000000e+00 4.52503713e-01] [5.00000000e-01 2.36280666e-01 4.74962865e-02] [1.75574276e-32 2.63719334e-01 5.47496287e-01] [7.36280666e-01 5.00000000e-01 7.97496287e-01] [7.63719334e-01 0.00000000e+00 2.97496287e-01] [2.36280666e-01 0.00000000e+00 2.97496287e-01] [2.63719334e-01 5.00000000e-01 7.97496287e-01] [2.63719334e-01 0.00000000e+00 4.52503713e-01] [2.36280666e-01 5.00000000e-01 9.52503713e-01] [5.00000000e-01 7.36280666e-01 2.02503713e-01] [2.72102623e-32 7.63719334e-01 7.02503713e-01] [0.00000000e+00 7.36280666e-01 5.47496287e-01] [5.00000000e-01 7.63719334e-01 4.74962865e-02] [3.22312066e-01 1.68656842e-01 4.40675062e-01] [1.77687934e-01 3.31343158e-01 9.40675062e-01] [8.31343158e-01 8.22312066e-01 6.90675062e-01] [6.68656842e-01 6.77687934e-01 1.90675062e-01] [1.77687934e-01 1.68656842e-01 3.09324938e-01] [3.22312066e-01 3.31343158e-01 8.09324938e-01] [6.68656842e-01 8.22312066e-01 5.93249378e-02] [8.31343158e-01 6.77687934e-01 5.59324938e-01] [6.77687934e-01 3.31343158e-01 8.09324938e-01] [8.22312066e-01 1.68656842e-01 3.09324938e-01] [1.68656842e-01 6.77687934e-01 5.59324938e-01] [3.31343158e-01 8.22312066e-01 5.93249378e-02] [8.22312066e-01 3.31343158e-01 9.40675062e-01] [6.77687934e-01 1.68656842e-01 4.40675062e-01] [3.31343158e-01 6.77687934e-01 1.90675062e-01] [1.68656842e-01 8.22312066e-01 6.90675062e-01] [8.22312066e-01 6.68656842e-01 9.40675062e-01] [6.77687934e-01 8.31343158e-01 4.40675062e-01] [3.31343158e-01 3.22312066e-01 1.90675062e-01] [1.68656842e-01 1.77687934e-01 6.90675062e-01] [6.77687934e-01 6.68656842e-01 8.09324938e-01] [8.22312066e-01 8.31343158e-01 3.09324938e-01] [1.68656842e-01 3.22312066e-01 5.59324938e-01] [3.31343158e-01 1.77687934e-01 5.93249378e-02] [1.77687934e-01 8.31343158e-01 3.09324938e-01] [3.22312066e-01 6.68656842e-01 8.09324938e-01] [6.68656842e-01 1.77687934e-01 5.93249378e-02] [8.31343158e-01 3.22312066e-01 5.59324938e-01] [3.22312066e-01 8.31343158e-01 4.40675062e-01] [1.77687934e-01 6.68656842e-01 9.40675062e-01] [8.31343158e-01 1.77687934e-01 6.90675062e-01] [6.68656842e-01 3.22312066e-01 1.90675062e-01]] cellpar = Cell([[8.852956640816497, -1.94935825307261e-36, -2.797969316518933e-39], [5.916645983091353e-37, 8.852956640816464, -4.159576714988269e-18], [2.5100397144914787e-36, -9.004024937784282e-18, 20.55014086132405]]) forces = [[-4.38859721e-09 9.66337975e-46 1.38701237e-48] [ 4.38859721e-09 1.39675028e-29 -7.94966727e-48] [-2.93300613e-46 -4.38859721e-09 1.02447288e-27] [ 2.93300613e-46 4.38859721e-09 -4.13702380e-27] [ 4.38859721e-09 -9.66337975e-46 -1.38701237e-48] [-4.38859721e-09 -1.39675028e-29 7.94966727e-48] [ 2.93300613e-46 4.38859721e-09 -1.02447288e-27] [-2.93300613e-46 -4.38859721e-09 2.06198985e-27] [-4.38859721e-09 9.66337975e-46 1.38701237e-48] [ 4.38859721e-09 1.39675028e-29 -7.94966727e-48] [-2.93300613e-46 -4.38859721e-09 3.09950683e-27] [ 2.93300613e-46 4.38859721e-09 -3.09950683e-27] [ 4.38859721e-09 -6.98375139e-30 1.89431509e-48] [-4.38859721e-09 -1.39675028e-29 7.94966727e-48] [ 2.93300613e-46 4.38859721e-09 -1.02447288e-27] [-6.98375139e-30 -4.38859721e-09 2.06198985e-27] [-7.32271151e-10 -7.32271151e-10 3.44058844e-28] [ 7.32271151e-10 7.32271151e-10 -3.44058844e-28] [ 7.32271151e-10 -7.32271151e-10 1.64095506e-27] [-7.32271151e-10 7.32271151e-10 -8.62817331e-28] [ 7.32271151e-10 -7.32271151e-10 4.73748466e-28] [-7.32271151e-10 7.32271151e-10 -8.46796007e-29] [-7.32271151e-10 -7.32271151e-10 1.38157582e-27] [ 7.32271151e-10 7.32271151e-10 -1.38157582e-27] [ 7.32271151e-10 7.32271151e-10 -1.12219657e-27] [-7.32271151e-10 -7.32271151e-10 1.77064468e-27] [-7.32271151e-10 7.32271151e-10 -3.44058844e-28] [ 7.32271151e-10 -7.32271151e-10 -6.93458130e-28] [-7.32271151e-10 7.32271151e-10 -1.38157582e-27] [ 7.32271151e-10 -7.32271151e-10 3.44058844e-28] [ 7.32271151e-10 7.32271151e-10 -3.44058844e-28] [-7.32271151e-10 -7.32271151e-10 3.44058844e-28] [ 6.98375139e-30 -3.58858490e-09 -2.58425852e-09] [-7.58132120e-47 3.58858490e-09 -2.58425852e-09] [ 3.58858490e-09 1.12530669e-27 -2.58425852e-09] [-3.58858490e-09 1.13229045e-27 -2.58425852e-09] [ 7.58132120e-47 -3.58858490e-09 2.58425852e-09] [-6.98375139e-30 3.58858490e-09 2.58425852e-09] [-3.58858490e-09 -1.14625795e-27 2.58425852e-09] [ 3.58858490e-09 -1.12356076e-27 2.58425852e-09] [-3.58858490e-09 -1.12530669e-27 2.58425852e-09] [ 3.58858490e-09 -1.11832294e-27 2.58425852e-09] [ 3.58858490e-09 1.14625795e-27 -2.58425852e-09] [-3.58858490e-09 1.10435544e-27 -2.58425852e-09] [ 6.98375139e-30 -3.58858490e-09 -2.58425852e-09] [-6.98375139e-30 3.58858490e-09 -2.58425852e-09] [-3.49187569e-30 -3.58858490e-09 2.58425852e-09] [-6.98375139e-30 3.58858490e-09 2.58425852e-09] [ 6.98375139e-30 3.10097336e-12 3.92904035e-09] [ 4.79694444e-46 -3.10097336e-12 3.92904035e-09] [-3.10097336e-12 -1.72150534e-27 3.92904035e-09] [ 3.10097336e-12 -1.72150534e-27 3.92904035e-09] [-4.79694444e-46 3.10097336e-12 -3.92904035e-09] [-1.04756271e-29 -3.10097336e-12 -3.92904035e-09] [ 3.10097336e-12 1.71801347e-27 -3.92904035e-09] [-3.10097336e-12 1.71452159e-27 -3.92904035e-09] [ 3.10097336e-12 1.72150534e-27 -3.92904035e-09] [-3.10097336e-12 1.72499722e-27 -3.92904035e-09] [-3.10097336e-12 -1.72150534e-27 3.92904035e-09] [ 3.10097336e-12 -1.72499722e-27 3.92904035e-09] [ 4.80108935e-46 3.10097336e-12 3.92904035e-09] [-1.74593785e-30 -3.10097336e-12 3.92904035e-09] [-3.49187569e-30 3.10097336e-12 -3.92904035e-09] [ 6.98375139e-30 -3.10097336e-12 -3.92904035e-09] [-9.67806413e-10 6.21350930e-09 5.20540492e-09] [ 9.67806413e-10 -6.21350930e-09 5.20540492e-09] [-6.21350930e-09 -9.67806413e-10 5.20540492e-09] [ 6.21350930e-09 9.67806413e-10 5.20540492e-09] [ 9.67806413e-10 6.21350930e-09 -5.20540492e-09] [-9.67806413e-10 -6.21350930e-09 -5.20540492e-09] [ 6.21350930e-09 -9.67806413e-10 -5.20540492e-09] [-6.21350930e-09 9.67806413e-10 -5.20540492e-09] [ 9.67806413e-10 -6.21350930e-09 -5.20540492e-09] [-9.67806413e-10 6.21350930e-09 -5.20540492e-09] [ 6.21350930e-09 9.67806413e-10 -5.20540492e-09] [-6.21350930e-09 -9.67806413e-10 -5.20540492e-09] [-9.67806413e-10 -6.21350930e-09 5.20540492e-09] [ 9.67806413e-10 6.21350930e-09 5.20540492e-09] [-6.21350930e-09 9.67806413e-10 5.20540492e-09] [ 6.21350930e-09 -9.67806413e-10 5.20540492e-09] [-9.67806413e-10 6.21350930e-09 5.20540492e-09] [ 9.67806413e-10 -6.21350930e-09 5.20540492e-09] [-6.21350930e-09 -9.67806413e-10 5.20540492e-09] [ 6.21350930e-09 9.67806413e-10 5.20540492e-09] [ 9.67806413e-10 6.21350930e-09 -5.20540492e-09] [-9.67806413e-10 -6.21350930e-09 -5.20540492e-09] [ 6.21350930e-09 -9.67806413e-10 -5.20540492e-09] [-6.21350930e-09 9.67806413e-10 -5.20540492e-09] [ 9.67806413e-10 -6.21350930e-09 -5.20540492e-09] [-9.67806413e-10 6.21350930e-09 -5.20540492e-09] [ 6.21350930e-09 9.67806413e-10 -5.20540492e-09] [-6.21350930e-09 -9.67806413e-10 -5.20540492e-09] [-9.67806413e-10 -6.21350930e-09 5.20540492e-09] [ 9.67806413e-10 6.21350930e-09 5.20540492e-09] [-6.21350930e-09 9.67806413e-10 5.20540492e-09] [ 6.21350930e-09 -9.67806413e-10 5.20540492e-09]] stress = [-2.52491989e-11 -2.52491989e-11 1.29764114e-10 -1.25814461e-26 8.67216014e-33 -6.53479252e-49] energy per atom = -6.530295482883324 =============================================== ==== 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 16:17:02 -627.568650 6.063899 BFGS: 1 16:17:02 -612.807433 11.572366 BFGS: 2 16:17:03 -618.842622 23.865883 BFGS: 3 16:17:03 -616.695713 19.773025 BFGS: 4 16:17:03 -627.781499 6.668551 BFGS: 5 16:17:04 -627.882348 1.951571 BFGS: 6 16:17:04 -629.058799 2.801393 BFGS: 7 16:17:05 -628.659548 10.646630 BFGS: 8 16:17:05 -629.353569 2.507049 BFGS: 9 16:17:06 -629.542281 1.951102 BFGS: 10 16:17:06 -629.834910 7.569727 BFGS: 11 16:17:06 -630.034867 0.266779 BFGS: 12 16:17:07 -630.105022 0.277836 BFGS: 13 16:17:07 -630.239817 0.234130 BFGS: 14 16:17:07 -630.268205 0.132089 BFGS: 15 16:17:08 -630.273869 0.209973 BFGS: 16 16:17:08 -630.270376 0.222841 BFGS: 17 16:17:09 -630.267518 0.131730 BFGS: 18 16:17:09 -630.266023 0.129647 BFGS: 19 16:17:10 -630.267944 0.271720 BFGS: 20 16:17:10 -630.274521 0.314794 BFGS: 21 16:17:11 -630.285738 0.194218 BFGS: 22 16:17:11 -630.310749 0.177449 BFGS: 23 16:17:12 -630.404156 1.019042 BFGS: 24 16:17:12 -629.095971 19.696897 BFGS: 25 16:17:13 -630.442152 1.003858 BFGS: 26 16:17:13 -630.471742 1.125376 BFGS: 27 16:17:14 -630.599712 1.209983 BFGS: 28 16:17:14 -630.605710 0.868910 BFGS: 29 16:17:14 -630.625043 0.175465 BFGS: 30 16:17:15 -630.626691 0.243919 BFGS: 31 16:17:15 -630.627678 0.147274 BFGS: 32 16:17:16 -630.630556 0.106994 BFGS: 33 16:17:16 -630.631276 0.205026 BFGS: 34 16:17:17 -630.630738 0.169766 BFGS: 35 16:17:17 -630.630244 0.089514 BFGS: 36 16:17:18 -630.630162 0.076691 BFGS: 37 16:17:18 -630.630633 0.170487 BFGS: 38 16:17:18 -630.631986 0.274538 BFGS: 39 16:17:19 -630.634473 0.359093 BFGS: 40 16:17:19 -630.638347 0.423221 BFGS: 41 16:17:20 -630.642047 0.429267 BFGS: 42 16:17:20 -630.645288 0.394150 BFGS: 43 16:17:21 -630.647733 0.336288 BFGS: 44 16:17:21 -630.649243 0.271036 BFGS: 45 16:17:21 -630.649864 0.213131 BFGS: 46 16:17:22 -630.649824 0.179268 BFGS: 47 16:17:22 -630.649641 0.173746 BFGS: 48 16:17:23 -630.650571 0.155778 BFGS: 49 16:17:23 -630.652691 0.098929 BFGS: 50 16:17:24 -630.654206 0.054202 BFGS: 51 16:17:24 -630.655089 0.066995 BFGS: 52 16:17:25 -630.655812 0.078926 BFGS: 53 16:17:25 -630.657054 0.098389 BFGS: 54 16:17:25 -630.659166 0.172902 BFGS: 55 16:17:25 -630.662894 0.279045 BFGS: 56 16:17:26 -630.667506 0.354734 BFGS: 57 16:17:26 -630.671588 0.369497 BFGS: 58 16:17:26 -630.675213 0.342504 BFGS: 59 16:17:27 -630.678321 0.291329 BFGS: 60 16:17:27 -630.680904 0.232612 BFGS: 61 16:17:27 -630.683060 0.181424 BFGS: 62 16:17:27 -630.684973 0.149246 BFGS: 63 16:17:28 -630.686832 0.141665 BFGS: 64 16:17:28 -630.688764 0.156359 BFGS: 65 16:17:28 -630.690816 0.185324 BFGS: 66 16:17:29 -630.692976 0.219247 BFGS: 67 16:17:29 -630.695202 0.249138 BFGS: 68 16:17:29 -630.697442 0.266633 BFGS: 69 16:17:30 -630.699647 0.263462 BFGS: 70 16:17:30 -630.701765 0.228495 BFGS: 71 16:17:30 -630.703681 0.136712 BFGS: 72 16:17:31 -630.704405 0.079331 BFGS: 73 16:17:31 -630.704891 0.023201 BFGS: 74 16:17:31 -630.704874 0.009351 BFGS: 75 16:17:32 -630.704842 0.002335 BFGS: 76 16:17:32 -630.704834 0.000212 BFGS: 77 16:17:32 -630.704836 0.000148 BFGS: 78 16:17:33 -630.704837 0.000047 BFGS: 79 16:17:33 -630.704838 0.000008 BFGS: 80 16:17:33 -630.704838 0.000002 BFGS: 81 16:17:34 -630.704838 0.000000 BFGS: 82 16:17:34 -630.704838 0.000000 BFGS: 83 16:17:35 -630.704838 0.000000 BFGS: 84 16:17:35 -630.704838 0.000000 Minimization converged after 84 steps. Maximum force component: 6.899622208267183e-09 eV/Angstrom Maximum stress component: 6.701234922296517e-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 = [[7.02284406e-01 2.50000000e-01 1.25000000e-01] [7.97715594e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.02284406e-01 3.75000000e-01] [7.50000000e-01 2.97715594e-01 8.75000000e-01] [2.97715594e-01 2.50000000e-01 1.25000000e-01] [2.02284406e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 2.97715594e-01 8.75000000e-01] [2.50000000e-01 2.02284406e-01 3.75000000e-01] [2.02284406e-01 7.50000000e-01 6.25000000e-01] [2.97715594e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.02284406e-01 8.75000000e-01] [2.50000000e-01 7.97715594e-01 3.75000000e-01] [7.97715594e-01 7.50000000e-01 6.25000000e-01] [7.02284406e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 7.97715594e-01 3.75000000e-01] [7.50000000e-01 7.02284406e-01 8.75000000e-01] [3.09857708e-01 3.09857708e-01 0.00000000e+00] [1.90142292e-01 1.90142292e-01 5.00000000e-01] [6.90142292e-01 8.09857708e-01 2.50000000e-01] [8.09857708e-01 6.90142292e-01 7.50000000e-01] [1.90142292e-01 3.09857708e-01 7.50000000e-01] [3.09857708e-01 1.90142292e-01 2.50000000e-01] [8.09857708e-01 8.09857708e-01 5.00000000e-01] [6.90142292e-01 6.90142292e-01 2.53178439e-32] [6.90142292e-01 1.90142292e-01 2.50000000e-01] [8.09857708e-01 3.09857708e-01 7.50000000e-01] [3.09857708e-01 6.90142292e-01 0.00000000e+00] [1.90142292e-01 8.09857708e-01 5.00000000e-01] [8.09857708e-01 1.90142292e-01 5.00000000e-01] [6.90142292e-01 3.09857708e-01 0.00000000e+00] [1.90142292e-01 6.90142292e-01 7.50000000e-01] [3.09857708e-01 8.09857708e-01 2.50000000e-01] [1.00000000e+00 3.60503196e-01 6.74841268e-01] [5.00000000e-01 1.39496804e-01 1.74841268e-01] [6.39496804e-01 5.00000000e-01 9.24841268e-01] [8.60503196e-01 3.82614711e-32 4.24841268e-01] [5.00000000e-01 3.60503196e-01 7.51587325e-02] [1.00000000e+00 1.39496804e-01 5.75158732e-01] [8.60503196e-01 5.00000000e-01 8.25158732e-01] [6.39496804e-01 6.84412495e-33 3.25158732e-01] [3.60503196e-01 0.00000000e+00 3.25158732e-01] [1.39496804e-01 5.00000000e-01 8.25158732e-01] [1.39496804e-01 9.86304034e-33 4.24841268e-01] [3.60503196e-01 5.00000000e-01 9.24841268e-01] [5.00000000e-01 8.60503196e-01 1.74841268e-01] [1.00000000e+00 6.39496804e-01 6.74841268e-01] [1.00000000e+00 8.60503196e-01 5.75158732e-01] [5.00000000e-01 6.39496804e-01 7.51587325e-02] [1.00000000e+00 7.06564277e-01 8.34306339e-01] [5.00000000e-01 7.93435723e-01 3.34306339e-01] [2.93435723e-01 5.00000000e-01 8.43063391e-02] [2.06564277e-01 2.56701563e-32 5.84306339e-01] [5.00000000e-01 7.06564277e-01 9.15693661e-01] [1.00000000e+00 7.93435723e-01 4.15693661e-01] [2.06564277e-01 5.00000000e-01 6.65693661e-01] [2.93435723e-01 0.00000000e+00 1.65693661e-01] [7.06564277e-01 8.37702143e-33 1.65693661e-01] [7.93435723e-01 5.00000000e-01 6.65693661e-01] [7.93435723e-01 3.04329173e-32 5.84306339e-01] [7.06564277e-01 5.00000000e-01 8.43063391e-02] [5.00000000e-01 2.06564277e-01 3.34306339e-01] [1.00000000e+00 2.93435723e-01 8.34306339e-01] [1.00000000e+00 2.06564277e-01 4.15693661e-01] [5.00000000e-01 2.93435723e-01 9.15693661e-01] [1.45472018e-01 8.45145332e-01 4.27969480e-01] [3.54527982e-01 6.54854668e-01 9.27969480e-01] [1.54854668e-01 6.45472018e-01 6.77969480e-01] [3.45145332e-01 8.54527982e-01 1.77969480e-01] [3.54527982e-01 8.45145332e-01 3.22030520e-01] [1.45472018e-01 6.54854668e-01 8.22030520e-01] [3.45145332e-01 6.45472018e-01 7.20305196e-02] [1.54854668e-01 8.54527982e-01 5.72030520e-01] [8.54527982e-01 6.54854668e-01 8.22030520e-01] [6.45472018e-01 8.45145332e-01 3.22030520e-01] [8.45145332e-01 8.54527982e-01 5.72030520e-01] [6.54854668e-01 6.45472018e-01 7.20305196e-02] [6.45472018e-01 6.54854668e-01 9.27969480e-01] [8.54527982e-01 8.45145332e-01 4.27969480e-01] [6.54854668e-01 8.54527982e-01 1.77969480e-01] [8.45145332e-01 6.45472018e-01 6.77969480e-01] [6.45472018e-01 3.45145332e-01 9.27969480e-01] [8.54527982e-01 1.54854668e-01 4.27969480e-01] [6.54854668e-01 1.45472018e-01 1.77969480e-01] [8.45145332e-01 3.54527982e-01 6.77969480e-01] [8.54527982e-01 3.45145332e-01 8.22030520e-01] [6.45472018e-01 1.54854668e-01 3.22030520e-01] [8.45145332e-01 1.45472018e-01 5.72030520e-01] [6.54854668e-01 3.54527982e-01 7.20305196e-02] [3.54527982e-01 1.54854668e-01 3.22030520e-01] [1.45472018e-01 3.45145332e-01 8.22030520e-01] [3.45145332e-01 3.54527982e-01 7.20305196e-02] [1.54854668e-01 1.45472018e-01 5.72030520e-01] [1.45472018e-01 1.54854668e-01 4.27969480e-01] [3.54527982e-01 3.45145332e-01 9.27969480e-01] [1.54854668e-01 3.54527982e-01 6.77969480e-01] [3.45145332e-01 1.45472018e-01 1.77969480e-01]] cellpar = Cell([[10.271063642778177, -1.0218603444340417e-36, -2.201277427678404e-36], [2.7038573105494764e-36, 10.271063642778175, 8.45524719039321e-19], [-4.632761889833501e-36, 2.0382025494552736e-18, 20.71768124602484]]) forces = [[-2.09017766e-10 1.83832318e-47 -2.45150532e-29] [ 2.09017766e-10 2.02561014e-30 -1.22575266e-29] [-5.50239229e-47 -2.09017766e-10 -2.53782458e-29] [-8.10244056e-30 2.09017766e-10 3.35499302e-29] [ 2.09017766e-10 -8.10244056e-30 -1.63433688e-29] [-2.09017766e-10 -2.02561014e-29 3.67725798e-29] [ 8.10244056e-30 2.09017766e-10 2.53782458e-29] [ 8.10244056e-30 -2.09017766e-10 -8.63192673e-31] [-2.09017766e-10 6.07683042e-30 1.63433688e-29] [ 2.09017766e-10 8.10244056e-30 -8.17168439e-30] [-5.50239229e-47 -2.09017766e-10 -2.53782458e-29] [-4.05122028e-30 2.09017766e-10 2.53782458e-29] [ 2.09017766e-10 -8.10244056e-30 -2.04292110e-29] [-2.09017766e-10 -1.62048811e-29 1.63433688e-29] [ 4.05122028e-30 2.09017766e-10 2.53782458e-29] [ 8.10244056e-30 -2.09017766e-10 -8.63192673e-31] [-3.23638516e-10 -3.23638516e-10 -2.66422616e-29] [ 3.23638516e-10 3.23638516e-10 5.11573148e-29] [ 3.23638516e-10 -3.23638516e-10 -5.93289992e-29] [-3.23638516e-10 3.23638516e-10 -1.21732392e-29] [ 3.23638516e-10 -3.23638516e-10 -6.75006836e-29] [-3.23638516e-10 3.23638516e-10 2.66422616e-29] [-3.23638516e-10 -3.23638516e-10 6.04447592e-30] [ 3.23638516e-10 3.23638516e-10 1.02988929e-29] [ 3.23638516e-10 3.23638516e-10 2.66422616e-29] [-3.23638516e-10 -3.23638516e-10 -1.64276562e-29] [-3.23638516e-10 3.23638516e-10 1.02988929e-29] [ 3.23638516e-10 -3.23638516e-10 -1.02988929e-29] [-3.23638516e-10 3.23638516e-10 2.66422616e-29] [ 3.23638516e-10 -3.23638516e-10 -2.66422616e-29] [ 3.23638516e-10 3.23638516e-10 1.84705773e-29] [-3.23638516e-10 -3.23638516e-10 -2.66422616e-29] [ 1.11408558e-29 1.09036591e-09 -9.12386111e-10] [ 3.64609825e-29 -1.09036591e-09 -9.12386111e-10] [-1.09036591e-09 -5.73506543e-29 -9.12386111e-10] [ 1.09036591e-09 -5.53250441e-29 -9.12386111e-10] [-3.24097623e-29 1.09036591e-09 9.12386111e-10] [-2.02561014e-30 -1.09036591e-09 9.12386111e-10] [ 1.09036591e-09 1.46477500e-28 9.12386111e-10] [-1.09036591e-09 8.16579760e-29 9.12386111e-10] [ 1.09036591e-09 8.57091962e-29 9.12386111e-10] [-1.09036591e-09 -2.36737514e-29 9.12386111e-10] [-1.09036591e-09 -1.76861653e-28 -9.12386111e-10] [ 1.09036591e-09 -1.14067738e-28 -9.12386111e-10] [-1.21536608e-29 1.09036591e-09 -9.12386111e-10] [ 1.92432963e-29 -1.09036591e-09 -9.12386111e-10] [-2.73457369e-29 1.09036591e-09 9.12386111e-10] [-8.10244056e-30 -1.09036591e-09 9.12386111e-10] [-4.11728188e-46 -2.40049341e-09 -9.84740384e-10] [-1.01280507e-30 2.40049341e-09 -9.84740384e-10] [ 2.40049341e-09 -1.61698144e-28 -9.84740384e-10] [-2.40049341e-09 -1.39416433e-28 -9.84740384e-10] [-4.05122028e-30 -2.40049341e-09 9.84740384e-10] [ 1.67112837e-29 2.40049341e-09 9.84740384e-10] [-2.40049341e-09 1.37390822e-28 9.84740384e-10] [ 2.40049341e-09 1.21185941e-28 9.84740384e-10] [-2.40049341e-09 9.08017892e-29 9.84740384e-10] [ 2.40049341e-09 1.29288382e-28 9.84740384e-10] [ 2.40049341e-09 -1.13083501e-28 -9.84740384e-10] [-2.40049341e-09 -8.06737385e-29 -9.84740384e-10] [ 8.10244056e-30 -2.40049341e-09 -9.84740384e-10] [ 8.52131500e-46 2.40049341e-09 -9.84740384e-10] [-2.78521394e-30 -2.40049341e-09 9.84740384e-10] [ 8.10244056e-30 2.40049341e-09 9.84740384e-10] [ 5.22183888e-09 6.65201626e-10 -6.89962221e-09] [-5.22183888e-09 -6.65201626e-10 -6.89962221e-09] [-6.65201626e-10 5.22183888e-09 -6.89962221e-09] [ 6.65201626e-10 -5.22183888e-09 -6.89962221e-09] [-5.22183888e-09 6.65201626e-10 6.89962221e-09] [ 5.22183888e-09 -6.65201626e-10 6.89962221e-09] [ 6.65201626e-10 5.22183888e-09 6.89962221e-09] [-6.65201626e-10 -5.22183888e-09 6.89962221e-09] [-5.22183888e-09 -6.65201626e-10 6.89962221e-09] [ 5.22183888e-09 6.65201626e-10 6.89962221e-09] [ 6.65201626e-10 -5.22183888e-09 6.89962221e-09] [-6.65201626e-10 5.22183888e-09 6.89962221e-09] [ 5.22183888e-09 -6.65201626e-10 -6.89962221e-09] [-5.22183888e-09 6.65201626e-10 -6.89962221e-09] [-6.65201626e-10 -5.22183888e-09 -6.89962221e-09] [ 6.65201626e-10 5.22183888e-09 -6.89962221e-09] [ 5.22183888e-09 6.65201626e-10 -6.89962221e-09] [-5.22183888e-09 -6.65201626e-10 -6.89962221e-09] [-6.65201626e-10 5.22183888e-09 -6.89962221e-09] [ 6.65201626e-10 -5.22183888e-09 -6.89962221e-09] [-5.22183888e-09 6.65201626e-10 6.89962221e-09] [ 5.22183888e-09 -6.65201626e-10 6.89962221e-09] [ 6.65201626e-10 5.22183888e-09 6.89962221e-09] [-6.65201626e-10 -5.22183888e-09 6.89962221e-09] [-5.22183888e-09 -6.65201626e-10 6.89962221e-09] [ 5.22183888e-09 6.65201626e-10 6.89962221e-09] [ 6.65201626e-10 -5.22183888e-09 6.89962221e-09] [-6.65201626e-10 5.22183888e-09 6.89962221e-09] [ 5.22183888e-09 -6.65201626e-10 -6.89962221e-09] [-5.22183888e-09 6.65201626e-10 -6.89962221e-09] [-6.65201626e-10 -5.22183888e-09 -6.89962221e-09] [ 6.65201626e-10 5.22183888e-09 -6.89962221e-09]] stress = [ 8.30899964e-12 8.30899964e-12 -6.70123492e-11 -1.39929305e-26 -1.85359082e-33 -4.25649363e-49] energy per atom = -6.473828955588381 =============================================== 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