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 18:08:31 -396.187551 1.525038 BFGS: 1 18:08:31 -397.354121 1.521786 BFGS: 2 18:08:32 -399.988266 1.469866 BFGS: 3 18:08:33 -402.492417 1.421139 BFGS: 4 18:08:34 -404.780735 1.427790 BFGS: 5 18:08:37 -406.736186 1.427762 BFGS: 6 18:08:41 -408.223029 1.421477 BFGS: 7 18:08:43 -409.255931 1.409991 BFGS: 8 18:08:44 -409.904727 1.394626 BFGS: 9 18:08:46 -410.281414 1.376932 BFGS: 10 18:08:48 -410.513113 1.358530 BFGS: 11 18:08:49 -410.697810 1.340670 BFGS: 12 18:08:50 -410.877893 1.323857 BFGS: 13 18:08:51 -411.062737 1.308156 BFGS: 14 18:08:52 -411.251738 1.293513 BFGS: 15 18:08:53 -411.442291 1.279843 BFGS: 16 18:08:54 -411.631938 1.267054 BFGS: 17 18:08:55 -411.818933 1.255045 BFGS: 18 18:08:56 -412.002296 1.243713 BFGS: 19 18:08:57 -412.181666 1.232959 BFGS: 20 18:08:58 -412.357107 1.222695 BFGS: 21 18:08:59 -412.528923 1.212842 BFGS: 22 18:09:01 -412.697532 1.203333 BFGS: 23 18:09:02 -412.863380 1.194113 BFGS: 24 18:09:03 -413.026896 1.185136 BFGS: 25 18:09:04 -413.188465 1.176362 BFGS: 26 18:09:06 -413.348423 1.167761 BFGS: 27 18:09:07 -413.507053 1.159307 BFGS: 28 18:09:08 -413.664594 1.150980 BFGS: 29 18:09:09 -413.821240 1.142761 BFGS: 30 18:09:10 -413.977149 1.134636 BFGS: 31 18:09:12 -414.132451 1.126594 BFGS: 32 18:09:12 -414.287248 1.118625 BFGS: 33 18:09:13 -414.441622 1.110720 BFGS: 34 18:09:14 -414.595638 1.102873 BFGS: 35 18:09:15 -414.749346 1.095078 BFGS: 36 18:09:17 -414.902783 1.087330 BFGS: 37 18:09:18 -415.055979 1.079625 BFGS: 38 18:09:20 -415.208952 1.071959 BFGS: 39 18:09:21 -415.361718 1.064330 BFGS: 40 18:09:23 -415.514284 1.056734 BFGS: 41 18:09:24 -415.666653 1.049170 BFGS: 42 18:09:25 -415.818826 1.041634 BFGS: 43 18:09:26 -415.970800 1.034124 BFGS: 44 18:09:27 -416.122568 1.026640 BFGS: 45 18:09:28 -416.274122 1.019179 BFGS: 46 18:09:29 -416.425453 1.011739 BFGS: 47 18:09:29 -416.576548 1.004319 BFGS: 48 18:09:30 -416.727395 0.996917 BFGS: 49 18:09:31 -416.877980 0.989531 BFGS: 50 18:09:32 -417.028288 0.982159 BFGS: 51 18:09:32 -417.178302 0.974801 BFGS: 52 18:09:33 -417.328007 0.967453 BFGS: 53 18:09:34 -417.477385 0.960115 BFGS: 54 18:09:34 -417.626419 0.952785 BFGS: 55 18:09:35 -417.775089 0.945460 BFGS: 56 18:09:36 -417.923376 0.938138 BFGS: 57 18:09:37 -418.071263 0.930818 BFGS: 58 18:09:37 -418.218728 0.923498 BFGS: 59 18:09:38 -418.365751 0.916174 BFGS: 60 18:09:39 -418.512313 0.908845 BFGS: 61 18:09:40 -418.658391 0.901508 BFGS: 62 18:09:40 -418.803964 0.894161 BFGS: 63 18:09:41 -418.949012 0.886802 BFGS: 64 18:09:42 -419.093510 0.879427 BFGS: 65 18:09:43 -419.237438 0.872034 BFGS: 66 18:09:43 -419.380772 0.864620 BFGS: 67 18:09:44 -419.523488 0.857182 BFGS: 68 18:09:45 -419.665564 0.849717 BFGS: 69 18:09:45 -419.806974 0.842223 BFGS: 70 18:09:46 -419.947694 0.834695 BFGS: 71 18:09:47 -420.087699 0.827131 BFGS: 72 18:09:48 -420.226965 0.819528 BFGS: 73 18:09:48 -420.365464 0.811881 BFGS: 74 18:09:49 -420.503170 0.804189 BFGS: 75 18:09:50 -420.640057 0.796446 BFGS: 76 18:09:51 -420.776098 0.788651 BFGS: 77 18:09:51 -420.911264 0.780799 BFGS: 78 18:09:52 -421.045528 0.772886 BFGS: 79 18:09:53 -421.178861 0.764909 BFGS: 80 18:09:54 -421.311233 0.756865 BFGS: 81 18:09:55 -421.442616 0.748749 BFGS: 82 18:09:55 -421.572978 0.740558 BFGS: 83 18:09:56 -421.702289 0.732288 BFGS: 84 18:09:57 -421.830519 0.723936 BFGS: 85 18:09:57 -421.957635 0.715497 BFGS: 86 18:09:59 -422.083605 0.706967 BFGS: 87 18:09:59 -422.208398 0.698344 BFGS: 88 18:10:00 -422.331978 0.689623 BFGS: 89 18:10:01 -422.454314 0.680800 BFGS: 90 18:10:02 -422.575371 0.671872 BFGS: 91 18:10:03 -422.695115 0.662835 BFGS: 92 18:10:04 -422.813510 0.653685 BFGS: 93 18:10:04 -422.930521 0.644418 BFGS: 94 18:10:05 -423.046113 0.635031 BFGS: 95 18:10:06 -423.160248 0.625519 BFGS: 96 18:10:07 -423.272890 0.615880 BFGS: 97 18:10:08 -423.384002 0.606110 BFGS: 98 18:10:08 -423.493546 0.596205 BFGS: 99 18:10:09 -423.601484 0.586161 BFGS: 100 18:10:09 -423.707778 0.575976 BFGS: 101 18:10:10 -423.812388 0.565645 BFGS: 102 18:10:10 -423.915276 0.555165 BFGS: 103 18:10:11 -424.016402 0.544534 BFGS: 104 18:10:12 -424.115725 0.533747 BFGS: 105 18:10:13 -424.213206 0.522801 BFGS: 106 18:10:13 -424.308804 0.511694 BFGS: 107 18:10:14 -424.402477 0.500421 BFGS: 108 18:10:15 -424.494185 0.488981 BFGS: 109 18:10:16 -424.583886 0.477370 BFGS: 110 18:10:16 -424.671537 0.465585 BFGS: 111 18:10:17 -424.757096 0.453624 BFGS: 112 18:10:17 -424.840522 0.441483 BFGS: 113 18:10:18 -424.921771 0.429160 BFGS: 114 18:10:19 -425.000800 0.416652 BFGS: 115 18:10:19 -425.077565 0.403956 BFGS: 116 18:10:20 -425.152024 0.391071 BFGS: 117 18:10:20 -425.224132 0.377993 BFGS: 118 18:10:21 -425.293846 0.364721 BFGS: 119 18:10:22 -425.361120 0.351251 BFGS: 120 18:10:23 -425.425911 0.337583 BFGS: 121 18:10:23 -425.488174 0.323712 BFGS: 122 18:10:24 -425.547865 0.309638 BFGS: 123 18:10:25 -425.604937 0.295359 BFGS: 124 18:10:26 -425.659346 0.280872 BFGS: 125 18:10:27 -425.711046 0.266175 BFGS: 126 18:10:28 -425.759992 0.251267 BFGS: 127 18:10:29 -425.806139 0.236146 BFGS: 128 18:10:29 -425.849439 0.220810 BFGS: 129 18:10:30 -425.889847 0.205257 BFGS: 130 18:10:31 -425.927316 0.189486 BFGS: 131 18:10:32 -425.961801 0.173496 BFGS: 132 18:10:34 -425.993254 0.157284 BFGS: 133 18:10:35 -426.021628 0.140849 BFGS: 134 18:10:36 -426.046876 0.124190 BFGS: 135 18:10:37 -426.068951 0.107305 BFGS: 136 18:10:38 -426.087805 0.090194 BFGS: 137 18:10:39 -426.103390 0.072853 BFGS: 138 18:10:39 -426.115657 0.055283 BFGS: 139 18:10:40 -426.124556 0.037481 BFGS: 140 18:10:41 -426.130038 0.019445 BFGS: 141 18:10:42 -426.132048 0.001169 BFGS: 142 18:10:43 -426.132057 0.000280 BFGS: 143 18:10:43 -426.132057 0.000269 BFGS: 144 18:10:43 -426.132057 0.000252 BFGS: 145 18:10:44 -426.132057 0.000263 BFGS: 146 18:10:45 -426.132058 0.000176 BFGS: 147 18:10:45 -426.132058 0.000064 BFGS: 148 18:10:46 -426.132058 0.000013 BFGS: 149 18:10:47 -426.132058 0.000009 BFGS: 150 18:10:47 -426.132058 0.000005 BFGS: 151 18:10:48 -426.132058 0.000001 BFGS: 152 18:10:49 -426.132058 0.000000 BFGS: 153 18:10:49 -426.132058 0.000000 BFGS: 154 18:10:51 -426.132058 0.000000 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