element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 16:40:22 -396.187551 1.5250 BFGS: 1 16:40:23 -397.354121 1.5218 BFGS: 2 16:40:24 -399.988266 1.4699 BFGS: 3 16:40:25 -402.492417 1.4211 BFGS: 4 16:40:25 -404.780735 1.4278 BFGS: 5 16:40:25 -406.736186 1.4278 BFGS: 6 16:40:26 -408.223029 1.4215 BFGS: 7 16:40:26 -409.255931 1.4100 BFGS: 8 16:40:27 -409.904727 1.3946 BFGS: 9 16:40:27 -410.281414 1.3769 BFGS: 10 16:40:28 -410.513113 1.3585 BFGS: 11 16:40:29 -410.697810 1.3407 BFGS: 12 16:40:29 -410.877893 1.3239 BFGS: 13 16:40:30 -411.062737 1.3082 BFGS: 14 16:40:31 -411.251738 1.2935 BFGS: 15 16:40:31 -411.442291 1.2798 BFGS: 16 16:40:32 -411.631938 1.2671 BFGS: 17 16:40:33 -411.818933 1.2550 BFGS: 18 16:40:33 -412.002296 1.2437 BFGS: 19 16:40:35 -412.181666 1.2330 BFGS: 20 16:40:35 -412.357107 1.2227 BFGS: 21 16:40:36 -412.528923 1.2128 BFGS: 22 16:40:37 -412.697532 1.2033 BFGS: 23 16:40:37 -412.863380 1.1941 BFGS: 24 16:40:38 -413.026896 1.1851 BFGS: 25 16:40:38 -413.188465 1.1764 BFGS: 26 16:40:39 -413.348423 1.1678 BFGS: 27 16:40:39 -413.507053 1.1593 BFGS: 28 16:40:40 -413.664594 1.1510 BFGS: 29 16:40:41 -413.821240 1.1428 BFGS: 30 16:40:41 -413.977149 1.1346 BFGS: 31 16:40:41 -414.132451 1.1266 BFGS: 32 16:40:42 -414.287248 1.1186 BFGS: 33 16:40:42 -414.441622 1.1107 BFGS: 34 16:40:43 -414.595638 1.1029 BFGS: 35 16:40:43 -414.749346 1.0951 BFGS: 36 16:40:44 -414.902783 1.0873 BFGS: 37 16:40:44 -415.055979 1.0796 BFGS: 38 16:40:45 -415.208952 1.0720 BFGS: 39 16:40:46 -415.361718 1.0643 BFGS: 40 16:40:46 -415.514284 1.0567 BFGS: 41 16:40:47 -415.666653 1.0492 BFGS: 42 16:40:48 -415.818826 1.0416 BFGS: 43 16:40:48 -415.970800 1.0341 BFGS: 44 16:40:49 -416.122568 1.0266 BFGS: 45 16:40:49 -416.274122 1.0192 BFGS: 46 16:40:50 -416.425453 1.0117 BFGS: 47 16:40:50 -416.576548 1.0043 BFGS: 48 16:40:51 -416.727395 0.9969 BFGS: 49 16:40:52 -416.877980 0.9895 BFGS: 50 16:40:52 -417.028288 0.9822 BFGS: 51 16:40:53 -417.178302 0.9748 BFGS: 52 16:40:53 -417.328007 0.9675 BFGS: 53 16:40:54 -417.477385 0.9601 BFGS: 54 16:40:55 -417.626419 0.9528 BFGS: 55 16:40:56 -417.775089 0.9455 BFGS: 56 16:40:56 -417.923376 0.9381 BFGS: 57 16:40:57 -418.071263 0.9308 BFGS: 58 16:40:57 -418.218728 0.9235 BFGS: 59 16:40:58 -418.365751 0.9162 BFGS: 60 16:40:59 -418.512313 0.9088 BFGS: 61 16:40:59 -418.658391 0.9015 BFGS: 62 16:41:00 -418.803964 0.8942 BFGS: 63 16:41:01 -418.949012 0.8868 BFGS: 64 16:41:01 -419.093510 0.8794 BFGS: 65 16:41:02 -419.237438 0.8720 BFGS: 66 16:41:02 -419.380772 0.8646 BFGS: 67 16:41:03 -419.523488 0.8572 BFGS: 68 16:41:04 -419.665564 0.8497 BFGS: 69 16:41:05 -419.806974 0.8422 BFGS: 70 16:41:05 -419.947694 0.8347 BFGS: 71 16:41:06 -420.087699 0.8271 BFGS: 72 16:41:06 -420.226965 0.8195 BFGS: 73 16:41:07 -420.365464 0.8119 BFGS: 74 16:41:08 -420.503170 0.8042 BFGS: 75 16:41:09 -420.640057 0.7964 BFGS: 76 16:41:09 -420.776098 0.7887 BFGS: 77 16:41:10 -420.911264 0.7808 BFGS: 78 16:41:11 -421.045528 0.7729 BFGS: 79 16:41:11 -421.178861 0.7649 BFGS: 80 16:41:12 -421.311233 0.7569 BFGS: 81 16:41:13 -421.442616 0.7487 BFGS: 82 16:41:13 -421.572978 0.7406 BFGS: 83 16:41:14 -421.702289 0.7323 BFGS: 84 16:41:14 -421.830519 0.7239 BFGS: 85 16:41:15 -421.957635 0.7155 BFGS: 86 16:41:16 -422.083605 0.7070 BFGS: 87 16:41:17 -422.208398 0.6983 BFGS: 88 16:41:18 -422.331978 0.6896 BFGS: 89 16:41:18 -422.454314 0.6808 BFGS: 90 16:41:19 -422.575371 0.6719 BFGS: 91 16:41:19 -422.695115 0.6628 BFGS: 92 16:41:20 -422.813510 0.6537 BFGS: 93 16:41:21 -422.930521 0.6444 BFGS: 94 16:41:21 -423.046113 0.6350 BFGS: 95 16:41:22 -423.160248 0.6255 BFGS: 96 16:41:23 -423.272890 0.6159 BFGS: 97 16:41:23 -423.384002 0.6061 BFGS: 98 16:41:24 -423.493546 0.5962 BFGS: 99 16:41:25 -423.601484 0.5862 BFGS: 100 16:41:25 -423.707778 0.5760 BFGS: 101 16:41:26 -423.812388 0.5656 BFGS: 102 16:41:26 -423.915276 0.5552 BFGS: 103 16:41:26 -424.016402 0.5445 BFGS: 104 16:41:27 -424.115725 0.5337 BFGS: 105 16:41:27 -424.213206 0.5228 BFGS: 106 16:41:28 -424.308804 0.5117 BFGS: 107 16:41:29 -424.402477 0.5004 BFGS: 108 16:41:29 -424.494185 0.4890 BFGS: 109 16:41:29 -424.583886 0.4774 BFGS: 110 16:41:30 -424.671537 0.4656 BFGS: 111 16:41:31 -424.757096 0.4536 BFGS: 112 16:41:31 -424.840522 0.4415 BFGS: 113 16:41:32 -424.921771 0.4292 BFGS: 114 16:41:32 -425.000800 0.4167 BFGS: 115 16:41:33 -425.077565 0.4040 BFGS: 116 16:41:33 -425.152024 0.3911 BFGS: 117 16:41:33 -425.224132 0.3780 BFGS: 118 16:41:34 -425.293846 0.3647 BFGS: 119 16:41:34 -425.361120 0.3513 BFGS: 120 16:41:35 -425.425911 0.3376 BFGS: 121 16:41:35 -425.488174 0.3237 BFGS: 122 16:41:36 -425.547865 0.3096 BFGS: 123 16:41:36 -425.604937 0.2954 BFGS: 124 16:41:37 -425.659346 0.2809 BFGS: 125 16:41:38 -425.711046 0.2662 BFGS: 126 16:41:38 -425.759992 0.2513 BFGS: 127 16:41:38 -425.806139 0.2361 BFGS: 128 16:41:39 -425.849439 0.2208 BFGS: 129 16:41:39 -425.889847 0.2053 BFGS: 130 16:41:40 -425.927316 0.1895 BFGS: 131 16:41:40 -425.961801 0.1735 BFGS: 132 16:41:41 -425.993254 0.1573 BFGS: 133 16:41:41 -426.021628 0.1408 BFGS: 134 16:41:42 -426.046876 0.1242 BFGS: 135 16:41:42 -426.068951 0.1073 BFGS: 136 16:41:42 -426.087805 0.0902 BFGS: 137 16:41:43 -426.103390 0.0729 BFGS: 138 16:41:43 -426.115657 0.0553 BFGS: 139 16:41:44 -426.124556 0.0375 BFGS: 140 16:41:44 -426.130038 0.0194 BFGS: 141 16:41:44 -426.132048 0.0012 BFGS: 142 16:41:45 -426.132057 0.0003 BFGS: 143 16:41:45 -426.132057 0.0003 BFGS: 144 16:41:45 -426.132057 0.0003 BFGS: 145 16:41:46 -426.132057 0.0003 BFGS: 146 16:41:46 -426.132058 0.0002 BFGS: 147 16:41:47 -426.132058 0.0001 BFGS: 148 16:41:47 -426.132058 0.0000 BFGS: 149 16:41:48 -426.132058 0.0000 BFGS: 150 16:41:48 -426.132058 0.0000 BFGS: 151 16:41:48 -426.132058 0.0000 BFGS: 152 16:41:49 -426.132058 0.0000 BFGS: 153 16:41:49 -426.132058 0.0000 BFGS: 154 16:41:49 -426.132058 0.0000 Minimization converged after 154 steps. Maximum force component: 2.1574251785515022e-09 eV/Angstrom Maximum stress component: 2.3387815986354243e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 5.10381479e-33] [1.03403379e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.16578173e-32] [5.00000000e-01 2.52723841e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.03956355e-01 9.03956355e-01 9.03956355e-01] [9.60436447e-02 5.96043645e-01 4.03956355e-01] [5.96043645e-01 4.03956355e-01 9.60436447e-02] [4.03956355e-01 9.60436447e-02 5.96043645e-01] [6.53956355e-01 1.53956355e-01 8.46043645e-01] [3.46043645e-01 3.46043645e-01 3.46043645e-01] [1.53956355e-01 8.46043645e-01 6.53956355e-01] [8.46043645e-01 6.53956355e-01 1.53956355e-01] [1.53956355e-01 6.53956355e-01 8.46043645e-01] [6.53956355e-01 8.46043645e-01 1.53956355e-01] [8.46043645e-01 1.53956355e-01 6.53956355e-01] [5.96043645e-01 9.60436447e-02 4.03956355e-01] [9.60436447e-02 4.03956355e-01 5.96043645e-01] [4.03956355e-01 5.96043645e-01 9.60436447e-02] [9.03956355e-01 4.03956355e-01 4.03956355e-01] [9.60436447e-02 9.60436447e-02 9.03956355e-01] [5.96043645e-01 9.03956355e-01 5.96043645e-01] [6.53956355e-01 6.53956355e-01 3.46043645e-01] [3.46043645e-01 8.46043645e-01 8.46043645e-01] [1.53956355e-01 3.46043645e-01 1.53956355e-01] [1.53956355e-01 1.53956355e-01 3.46043645e-01] [6.53956355e-01 3.46043645e-01 6.53956355e-01] [5.96043645e-01 5.96043645e-01 9.03956355e-01] [9.60436447e-02 9.03956355e-01 9.60436447e-02] [4.03956355e-01 9.03956355e-01 4.03956355e-01] [9.03956355e-01 9.60436447e-02 9.60436447e-02] [8.46043645e-01 3.46043645e-01 8.46043645e-01] [3.46043645e-01 6.53956355e-01 6.53956355e-01] [3.46043645e-01 1.53956355e-01 1.53956355e-01] [9.03956355e-01 5.96043645e-01 5.96043645e-01] [4.03956355e-01 4.03956355e-01 9.03956355e-01] [8.46043645e-01 8.46043645e-01 3.46043645e-01] [4.40648650e-01 4.40648650e-01 2.55275990e-01] [5.59351350e-01 5.93513499e-02 7.55275990e-01] [5.93513499e-02 9.40648650e-01 7.44724010e-01] [9.40648650e-01 5.59351350e-01 2.44724010e-01] [2.55275990e-01 4.40648650e-01 4.40648650e-01] [7.55275990e-01 5.59351350e-01 5.93513499e-02] [7.44724010e-01 5.93513499e-02 9.40648650e-01] [2.44724010e-01 9.40648650e-01 5.59351350e-01] [4.40648650e-01 2.55275990e-01 4.40648650e-01] [5.93513499e-02 7.55275990e-01 5.59351350e-01] [9.40648650e-01 7.44724010e-01 5.93513499e-02] [5.59351350e-01 2.44724010e-01 9.40648650e-01] [1.90648650e-01 6.90648650e-01 4.94724010e-01] [8.09351350e-01 8.09351350e-01 9.94724010e-01] [6.90648650e-01 3.09351350e-01 5.27599019e-03] [3.09351350e-01 1.90648650e-01 5.05275990e-01] [1.90648650e-01 5.05275990e-01 3.09351350e-01] [3.09351350e-01 5.27599019e-03 6.90648650e-01] [8.09351350e-01 9.94724010e-01 8.09351350e-01] [6.90648650e-01 4.94724010e-01 1.90648650e-01] [5.27599019e-03 6.90648650e-01 3.09351350e-01] [5.05275990e-01 3.09351350e-01 1.90648650e-01] [4.94724010e-01 1.90648650e-01 6.90648650e-01] [9.94724010e-01 8.09351350e-01 8.09351350e-01] [6.90648650e-01 1.90648650e-01 4.94724010e-01] [1.90648650e-01 3.09351350e-01 5.05275990e-01] [3.09351350e-01 6.90648650e-01 5.27599019e-03] [4.94724010e-01 6.90648650e-01 1.90648650e-01] [5.05275990e-01 1.90648650e-01 3.09351350e-01] [5.27599019e-03 3.09351350e-01 6.90648650e-01] [1.90648650e-01 4.94724010e-01 6.90648650e-01] [3.09351350e-01 5.05275990e-01 1.90648650e-01] [6.90648650e-01 5.27599019e-03 3.09351350e-01] [5.93513499e-02 5.59351350e-01 7.55275990e-01] [5.59351350e-01 9.40648650e-01 2.44724010e-01] [9.40648650e-01 5.93513499e-02 7.44724010e-01] [5.93513499e-02 7.44724010e-01 9.40648650e-01] [9.40648650e-01 2.44724010e-01 5.59351350e-01] [5.59351350e-01 7.55275990e-01 5.93513499e-02] [2.44724010e-01 5.59351350e-01 9.40648650e-01] [7.44724010e-01 9.40648650e-01 5.93513499e-02] [7.55275990e-01 5.93513499e-02 5.59351350e-01] [4.40648650e-01 9.40648650e-01 7.55275990e-01] [5.59351350e-01 5.59351350e-01 2.55275990e-01] [5.93513499e-02 4.40648650e-01 2.44724010e-01] [2.55275990e-01 9.40648650e-01 9.40648650e-01] [7.44724010e-01 5.59351350e-01 4.40648650e-01] [2.44724010e-01 4.40648650e-01 5.93513499e-02] [4.40648650e-01 7.55275990e-01 9.40648650e-01] [5.93513499e-02 2.55275990e-01 5.93513499e-02] [5.59351350e-01 7.44724010e-01 4.40648650e-01] [1.90648650e-01 1.90648650e-01 9.94724010e-01] [8.09351350e-01 3.09351350e-01 4.94724010e-01] [6.90648650e-01 8.09351350e-01 5.05275990e-01] [1.90648650e-01 5.27599019e-03 8.09351350e-01] [8.09351350e-01 4.94724010e-01 3.09351350e-01] [6.90648650e-01 9.94724010e-01 6.90648650e-01] [5.27599019e-03 1.90648650e-01 8.09351350e-01] [5.05275990e-01 8.09351350e-01 6.90648650e-01] [9.94724010e-01 3.09351350e-01 3.09351350e-01] [6.90648650e-01 6.90648650e-01 9.94724010e-01] [1.90648650e-01 8.09351350e-01 5.27599019e-03] [5.05275990e-01 6.90648650e-01 8.09351350e-01] [5.27599019e-03 8.09351350e-01 1.90648650e-01] [1.90648650e-01 9.94724010e-01 1.90648650e-01] [6.90648650e-01 5.05275990e-01 8.09351350e-01] [5.93513499e-02 5.93513499e-02 2.55275990e-01] [5.59351350e-01 4.40648650e-01 7.44724010e-01] [5.93513499e-02 2.44724010e-01 4.40648650e-01] [5.59351350e-01 2.55275990e-01 5.59351350e-01] [2.44724010e-01 5.93513499e-02 4.40648650e-01] [7.44724010e-01 4.40648650e-01 5.59351350e-01] [9.40648650e-01 4.40648650e-01 7.55275990e-01] [4.40648650e-01 5.59351350e-01 7.44724010e-01] [7.55275990e-01 4.40648650e-01 9.40648650e-01] [2.55275990e-01 5.59351350e-01 5.59351350e-01] [9.40648650e-01 2.55275990e-01 9.40648650e-01] [4.40648650e-01 7.44724010e-01 5.59351350e-01] [3.09351350e-01 8.09351350e-01 4.94724010e-01] [8.09351350e-01 1.90648650e-01 5.27599019e-03] [8.09351350e-01 5.27599019e-03 1.90648650e-01] [3.09351350e-01 9.94724010e-01 3.09351350e-01] [9.94724010e-01 1.90648650e-01 1.90648650e-01] [4.94724010e-01 8.09351350e-01 3.09351350e-01] [8.09351350e-01 6.90648650e-01 5.05275990e-01] [9.94724010e-01 6.90648650e-01 6.90648650e-01] [8.09351350e-01 5.05275990e-01 6.90648650e-01] [4.40648650e-01 5.93513499e-02 2.44724010e-01] [4.40648650e-01 2.44724010e-01 5.93513499e-02] [2.55275990e-01 5.93513499e-02 5.93513499e-02] [9.40648650e-01 9.40648650e-01 2.55275990e-01] [7.55275990e-01 9.40648650e-01 4.40648650e-01] [9.40648650e-01 7.55275990e-01 4.40648650e-01] [3.09351350e-01 3.09351350e-01 9.94724010e-01] [3.09351350e-01 4.94724010e-01 8.09351350e-01] [4.94724010e-01 3.09351350e-01 8.09351350e-01]] cellpar = Cell([[13.976344730797031, 1.4384093408738302e-33, -5.070363553484131e-32], [-1.5218069097991453e-31, 13.976344730797031, -4.841800459577875e-18], [-5.141761307880927e-32, -4.841800459577837e-18, 13.976344730797031]]) forces = [[ 1.32075008e-30 -5.45527206e-31 -8.03934830e-31] [-5.74239164e-31 -1.37817399e-30 8.61358747e-32] [ 4.88103290e-31 -6.31663081e-31 -4.59391332e-31] [-6.60375039e-31 -1.24897018e-30 2.00983708e-31] [ 4.59391332e-31 1.49302183e-30 -1.43559791e-32] [-7.03442976e-31 -1.72271749e-31 7.46510914e-31] [ 4.88103290e-31 -2.87119582e-31 -9.61850600e-31] [-1.14847833e-31 -1.43559791e-32 -6.89086997e-31] [ 7.47359257e-10 7.47359257e-10 7.47359257e-10] [-7.47359257e-10 -7.47359257e-10 7.47359257e-10] [-7.47359257e-10 7.47359257e-10 -7.47359257e-10] [ 7.47359257e-10 -7.47359257e-10 -7.47359257e-10] [ 7.47359257e-10 7.47359257e-10 -7.47359257e-10] [-7.47359257e-10 -7.47359257e-10 -7.47359257e-10] [ 7.47359257e-10 -7.47359257e-10 7.47359257e-10] [-7.47359257e-10 7.47359257e-10 7.47359257e-10] [ 7.47359257e-10 7.47359257e-10 -7.47359257e-10] [ 7.47359257e-10 -7.47359257e-10 7.47359257e-10] [-7.47359257e-10 7.47359257e-10 7.47359257e-10] [-7.47359257e-10 -7.47359257e-10 7.47359257e-10] [-7.47359257e-10 7.47359257e-10 -7.47359257e-10] [ 7.47359257e-10 -7.47359257e-10 -7.47359257e-10] [ 7.47359257e-10 7.47359257e-10 7.47359257e-10] [-7.47359257e-10 -7.47359257e-10 7.47359257e-10] [-7.47359257e-10 7.47359257e-10 -7.47359257e-10] [ 7.47359257e-10 7.47359257e-10 -7.47359257e-10] [-7.47359257e-10 -7.47359257e-10 -7.47359257e-10] [ 7.47359257e-10 -7.47359257e-10 7.47359257e-10] [ 7.47359257e-10 7.47359257e-10 -7.47359257e-10] [ 7.47359257e-10 -7.47359257e-10 7.47359257e-10] [-7.47359257e-10 -7.47359257e-10 7.47359257e-10] [-7.47359257e-10 7.47359257e-10 -7.47359257e-10] [ 7.47359257e-10 7.47359257e-10 7.47359257e-10] [ 7.47359257e-10 -7.47359257e-10 -7.47359257e-10] [-7.47359257e-10 -7.47359257e-10 -7.47359257e-10] [-7.47359257e-10 7.47359257e-10 7.47359257e-10] [-7.47359257e-10 7.47359257e-10 7.47359257e-10] [ 7.47359257e-10 -7.47359257e-10 -7.47359257e-10] [ 7.47359257e-10 7.47359257e-10 7.47359257e-10] [-7.47359257e-10 -7.47359257e-10 -7.47359257e-10] [ 2.15742518e-09 2.15742518e-09 6.71679314e-10] [-2.15742518e-09 -2.15742518e-09 6.71679314e-10] [-2.15742518e-09 2.15742518e-09 -6.71679314e-10] [ 2.15742518e-09 -2.15742518e-09 -6.71679314e-10] [ 6.71679314e-10 2.15742518e-09 2.15742518e-09] [ 6.71679314e-10 -2.15742518e-09 -2.15742518e-09] [-6.71679314e-10 -2.15742518e-09 2.15742518e-09] [-6.71679314e-10 2.15742518e-09 -2.15742518e-09] [ 2.15742518e-09 6.71679314e-10 2.15742518e-09] [-2.15742518e-09 6.71679314e-10 -2.15742518e-09] [ 2.15742518e-09 -6.71679314e-10 -2.15742518e-09] [-2.15742518e-09 -6.71679314e-10 2.15742518e-09] [ 2.15742518e-09 2.15742518e-09 -6.71679314e-10] [-2.15742518e-09 -2.15742518e-09 -6.71679314e-10] [ 2.15742518e-09 -2.15742518e-09 6.71679314e-10] [-2.15742518e-09 2.15742518e-09 6.71679314e-10] [ 2.15742518e-09 6.71679314e-10 -2.15742518e-09] [-2.15742518e-09 6.71679314e-10 2.15742518e-09] [-2.15742518e-09 -6.71679314e-10 -2.15742518e-09] [ 2.15742518e-09 -6.71679314e-10 2.15742518e-09] [ 6.71679314e-10 2.15742518e-09 -2.15742518e-09] [ 6.71679314e-10 -2.15742518e-09 2.15742518e-09] [-6.71679314e-10 2.15742518e-09 2.15742518e-09] [-6.71679314e-10 -2.15742518e-09 -2.15742518e-09] [ 2.15742518e-09 2.15742518e-09 -6.71679314e-10] [ 2.15742518e-09 -2.15742518e-09 6.71679314e-10] [-2.15742518e-09 2.15742518e-09 6.71679314e-10] [-6.71679314e-10 2.15742518e-09 2.15742518e-09] [ 6.71679314e-10 2.15742518e-09 -2.15742518e-09] [ 6.71679314e-10 -2.15742518e-09 2.15742518e-09] [ 2.15742518e-09 -6.71679314e-10 2.15742518e-09] [-2.15742518e-09 6.71679314e-10 2.15742518e-09] [ 2.15742518e-09 6.71679314e-10 -2.15742518e-09] [-2.15742518e-09 -2.15742518e-09 6.71679314e-10] [-2.15742518e-09 2.15742518e-09 -6.71679314e-10] [ 2.15742518e-09 -2.15742518e-09 -6.71679314e-10] [-2.15742518e-09 -6.71679314e-10 2.15742518e-09] [ 2.15742518e-09 -6.71679314e-10 -2.15742518e-09] [-2.15742518e-09 6.71679314e-10 -2.15742518e-09] [-6.71679314e-10 -2.15742518e-09 2.15742518e-09] [-6.71679314e-10 2.15742518e-09 -2.15742518e-09] [ 6.71679314e-10 -2.15742518e-09 -2.15742518e-09] [ 2.15742518e-09 2.15742518e-09 6.71679314e-10] [-2.15742518e-09 -2.15742518e-09 6.71679314e-10] [-2.15742518e-09 2.15742518e-09 -6.71679314e-10] [ 6.71679314e-10 2.15742518e-09 2.15742518e-09] [-6.71679314e-10 -2.15742518e-09 2.15742518e-09] [-6.71679314e-10 2.15742518e-09 -2.15742518e-09] [ 2.15742518e-09 6.71679314e-10 2.15742518e-09] [-2.15742518e-09 6.71679314e-10 -2.15742518e-09] [-2.15742518e-09 -6.71679314e-10 2.15742518e-09] [ 2.15742518e-09 2.15742518e-09 -6.71679314e-10] [-2.15742518e-09 -2.15742518e-09 -6.71679314e-10] [ 2.15742518e-09 -2.15742518e-09 6.71679314e-10] [ 2.15742518e-09 6.71679314e-10 -2.15742518e-09] [-2.15742518e-09 -6.71679314e-10 -2.15742518e-09] [ 2.15742518e-09 -6.71679314e-10 2.15742518e-09] [ 6.71679314e-10 2.15742518e-09 -2.15742518e-09] [ 6.71679314e-10 -2.15742518e-09 2.15742518e-09] [-6.71679314e-10 -2.15742518e-09 -2.15742518e-09] [ 2.15742518e-09 2.15742518e-09 -6.71679314e-10] [ 2.15742518e-09 -2.15742518e-09 6.71679314e-10] [ 6.71679314e-10 2.15742518e-09 -2.15742518e-09] [ 6.71679314e-10 -2.15742518e-09 2.15742518e-09] [ 2.15742518e-09 -6.71679314e-10 2.15742518e-09] [ 2.15742518e-09 6.71679314e-10 -2.15742518e-09] [-2.15742518e-09 -2.15742518e-09 6.71679314e-10] [-2.15742518e-09 2.15742518e-09 -6.71679314e-10] [-2.15742518e-09 -6.71679314e-10 2.15742518e-09] [-2.15742518e-09 6.71679314e-10 -2.15742518e-09] [-6.71679314e-10 -2.15742518e-09 2.15742518e-09] [-6.71679314e-10 2.15742518e-09 -2.15742518e-09] [ 2.15742518e-09 2.15742518e-09 6.71679314e-10] [ 2.15742518e-09 -2.15742518e-09 -6.71679314e-10] [ 6.71679314e-10 2.15742518e-09 2.15742518e-09] [ 6.71679314e-10 -2.15742518e-09 -2.15742518e-09] [ 2.15742518e-09 6.71679314e-10 2.15742518e-09] [ 2.15742518e-09 -6.71679314e-10 -2.15742518e-09] [-2.15742518e-09 -2.15742518e-09 -6.71679314e-10] [-2.15742518e-09 2.15742518e-09 6.71679314e-10] [-2.15742518e-09 6.71679314e-10 2.15742518e-09] [-2.15742518e-09 -6.71679314e-10 -2.15742518e-09] [-6.71679314e-10 2.15742518e-09 2.15742518e-09] [-6.71679314e-10 -2.15742518e-09 -2.15742518e-09] [-2.15742518e-09 2.15742518e-09 6.71679314e-10] [-6.71679314e-10 2.15742518e-09 2.15742518e-09] [-2.15742518e-09 6.71679314e-10 2.15742518e-09] [ 2.15742518e-09 -2.15742518e-09 -6.71679314e-10] [ 2.15742518e-09 -6.71679314e-10 -2.15742518e-09] [ 6.71679314e-10 -2.15742518e-09 -2.15742518e-09] [ 2.15742518e-09 2.15742518e-09 6.71679314e-10] [ 6.71679314e-10 2.15742518e-09 2.15742518e-09] [ 2.15742518e-09 6.71679314e-10 2.15742518e-09] [-2.15742518e-09 -2.15742518e-09 -6.71679314e-10] [-2.15742518e-09 -6.71679314e-10 -2.15742518e-09] [-6.71679314e-10 -2.15742518e-09 -2.15742518e-09]] stress = [-2.33878160e-11 -2.33878160e-11 -2.33878160e-11 1.24314248e-27 6.73072699e-34 -6.95707333e-51] energy per atom = -3.13332395327607 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0