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: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 ==== 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 16:42:04 -577.671074 0.5887 BFGS: 1 16:42:05 -578.271056 0.5693 BFGS: 2 16:42:07 -580.110827 0.5214 BFGS: 3 16:42:08 -580.116413 0.5035 BFGS: 4 16:42:08 -580.537749 0.4915 BFGS: 5 16:42:09 -581.152956 0.5483 BFGS: 6 16:42:09 -583.308591 0.6368 BFGS: 7 16:42:09 -584.209090 0.7137 BFGS: 8 16:42:10 -590.675700 0.7389 BFGS: 9 16:42:11 -591.699465 0.7768 BFGS: 10 16:42:13 -592.951100 0.8062 BFGS: 11 16:42:14 -594.465235 0.8258 BFGS: 12 16:42:14 -596.175094 0.8357 BFGS: 13 16:42:15 -597.974810 0.8913 BFGS: 14 16:42:17 -599.648473 0.9475 BFGS: 15 16:42:17 -601.403431 1.0024 BFGS: 16 16:42:19 -603.114049 1.0563 BFGS: 17 16:42:20 -604.765570 1.1087 BFGS: 18 16:42:21 -605.003076 1.1259 BFGS: 19 16:42:21 -608.395201 1.2110 BFGS: 20 16:42:22 -609.849784 1.2568 BFGS: 21 16:42:23 -607.091722 1.1859 BFGS: 22 16:42:24 -608.826348 1.2406 BFGS: 23 16:42:24 -610.223371 1.2853 BFGS: 24 16:42:25 -611.409540 1.3245 BFGS: 25 16:42:26 -612.419355 1.3587 BFGS: 26 16:42:27 -610.579720 1.3116 BFGS: 27 16:42:27 -611.674610 1.3440 BFGS: 28 16:42:28 -612.551738 1.3752 BFGS: 29 16:42:29 -615.224804 1.4406 BFGS: 30 16:42:31 -617.095177 1.4729 BFGS: 31 16:42:31 -617.747689 1.4885 BFGS: 32 16:42:33 -618.396792 1.5107 BFGS: 33 16:42:34 -618.974706 1.5300 BFGS: 34 16:42:34 -619.500735 1.5474 BFGS: 35 16:42:35 -619.980813 1.5629 BFGS: 36 16:42:36 -620.420310 1.5768 BFGS: 37 16:42:36 -620.824029 1.5890 BFGS: 38 16:42:37 -621.196230 1.5997 BFGS: 39 16:42:37 -621.540683 1.6090 BFGS: 40 16:42:38 -621.860706 1.6170 BFGS: 41 16:42:38 -622.159217 1.6237 BFGS: 42 16:42:39 -622.438779 1.6293 BFGS: 43 16:42:39 -622.701647 1.6337 BFGS: 44 16:42:40 -622.949804 1.6371 BFGS: 45 16:42:41 -623.185005 1.6394 BFGS: 46 16:42:41 -623.408804 1.6409 BFGS: 47 16:42:42 -626.404692 1.7114 BFGS: 48 16:42:43 -626.617161 1.7114 BFGS: 49 16:42:44 -626.818600 1.7097 BFGS: 50 16:42:44 -627.012695 1.7073 BFGS: 51 16:42:45 -627.200826 1.7042 BFGS: 52 16:42:46 -627.384025 1.7006 BFGS: 53 16:42:46 -627.563169 1.6964 BFGS: 54 16:42:46 -627.739017 1.6917 BFGS: 55 16:42:47 -627.912237 1.6865 BFGS: 56 16:42:47 -628.083419 1.6809 BFGS: 57 16:42:47 -628.253083 1.6749 BFGS: 58 16:42:48 -628.421691 1.6685 BFGS: 59 16:42:48 -628.589646 1.6617 BFGS: 60 16:42:48 -628.757303 1.6546 BFGS: 61 16:42:48 -628.924971 1.6471 BFGS: 62 16:42:49 -629.092913 1.6394 BFGS: 63 16:42:49 -629.261355 1.6313 BFGS: 64 16:42:49 -629.430483 1.6231 BFGS: 65 16:42:50 -629.600452 1.6145 BFGS: 66 16:42:50 -629.771386 1.6058 BFGS: 67 16:42:50 -629.943381 1.5968 BFGS: 68 16:42:51 -630.116510 1.5876 BFGS: 69 16:42:51 -630.290822 1.5783 BFGS: 70 16:42:52 -630.466350 1.5688 BFGS: 71 16:42:52 -630.643108 1.5591 BFGS: 72 16:42:52 -630.821096 1.5492 BFGS: 73 16:42:53 -631.000303 1.5393 BFGS: 74 16:42:53 -631.180707 1.5292 BFGS: 75 16:42:54 -631.362274 1.5189 BFGS: 76 16:42:55 -631.544967 1.5086 BFGS: 77 16:42:55 -631.728740 1.4982 BFGS: 78 16:42:56 -631.913539 1.4876 BFGS: 79 16:42:56 -632.099310 1.4769 BFGS: 80 16:42:57 -632.285993 1.4662 BFGS: 81 16:42:58 -632.473522 1.4553 BFGS: 82 16:42:58 -632.661834 1.4444 BFGS: 83 16:42:59 -632.850858 1.4334 BFGS: 84 16:42:59 -633.040524 1.4223 BFGS: 85 16:42:59 -633.230761 1.4111 BFGS: 86 16:43:00 -633.421495 1.3998 BFGS: 87 16:43:01 -633.612652 1.3885 BFGS: 88 16:43:01 -633.804156 1.3771 BFGS: 89 16:43:02 -633.995932 1.3656 BFGS: 90 16:43:03 -634.187904 1.3540 BFGS: 91 16:43:03 -634.379995 1.3424 BFGS: 92 16:43:04 -634.572130 1.3307 BFGS: 93 16:43:04 -634.764232 1.3189 BFGS: 94 16:43:05 -634.956225 1.3071 BFGS: 95 16:43:05 -635.148034 1.2952 BFGS: 96 16:43:05 -635.339583 1.2832 BFGS: 97 16:43:05 -635.530797 1.2712 BFGS: 98 16:43:05 -635.721604 1.2591 BFGS: 99 16:43:05 -635.911929 1.2469 BFGS: 100 16:43:05 -636.101702 1.2347 BFGS: 101 16:43:06 -636.290850 1.2224 BFGS: 102 16:43:06 -636.479303 1.2100 BFGS: 103 16:43:06 -636.666993 1.1975 BFGS: 104 16:43:06 -636.853852 1.1850 BFGS: 105 16:43:06 -637.039813 1.1724 BFGS: 106 16:43:06 -637.224812 1.1598 BFGS: 107 16:43:06 -637.408784 1.1471 BFGS: 108 16:43:06 -637.591666 1.1343 BFGS: 109 16:43:07 -637.773399 1.1214 BFGS: 110 16:43:07 -637.953922 1.1085 BFGS: 111 16:43:07 -639.969645 1.1458 BFGS: 112 16:43:07 -640.143186 1.1279 BFGS: 113 16:43:07 -640.385585 1.1211 BFGS: 114 16:43:07 -640.601308 1.1090 BFGS: 115 16:43:08 -640.811720 1.0959 BFGS: 116 16:43:08 -641.017826 1.0825 BFGS: 117 16:43:08 -641.219851 1.0689 BFGS: 118 16:43:08 -641.417938 1.0552 BFGS: 119 16:43:08 -641.612215 1.0415 BFGS: 120 16:43:08 -641.802795 1.0277 BFGS: 121 16:43:08 -641.989773 1.0138 BFGS: 122 16:43:09 -642.173235 0.9998 BFGS: 123 16:43:09 -642.353254 0.9858 BFGS: 124 16:43:09 -642.529894 0.9717 BFGS: 125 16:43:09 -642.703211 0.9575 BFGS: 126 16:43:09 -642.873255 0.9433 BFGS: 127 16:43:09 -643.040071 0.9290 BFGS: 128 16:43:09 -643.203697 0.9146 BFGS: 129 16:43:10 -643.364170 0.9002 BFGS: 130 16:43:10 -643.521522 0.8856 BFGS: 131 16:43:10 -643.675781 0.8711 BFGS: 132 16:43:10 -643.826974 0.8564 BFGS: 133 16:43:10 -643.975125 0.8417 BFGS: 134 16:43:10 -644.120255 0.8269 BFGS: 135 16:43:10 -644.262383 0.8121 BFGS: 136 16:43:11 -644.401527 0.7971 BFGS: 137 16:43:11 -644.537703 0.7822 BFGS: 138 16:43:11 -644.670926 0.7671 BFGS: 139 16:43:11 -644.801208 0.7520 BFGS: 140 16:43:11 -644.928562 0.7368 BFGS: 141 16:43:11 -645.052998 0.7215 BFGS: 142 16:43:11 -645.174527 0.7062 BFGS: 143 16:43:12 -648.054479 0.7580 BFGS: 144 16:43:12 -648.169625 0.7389 BFGS: 145 16:43:12 -648.276161 0.7197 BFGS: 146 16:43:12 -648.379342 0.7008 BFGS: 147 16:43:12 -648.478067 0.6819 BFGS: 148 16:43:12 -648.574207 0.6630 BFGS: 149 16:43:12 -648.668239 0.6443 BFGS: 150 16:43:12 -648.760583 0.6257 BFGS: 151 16:43:13 -648.851511 0.6071 BFGS: 152 16:43:13 -648.941198 0.5886 BFGS: 153 16:43:13 -649.029761 0.5701 BFGS: 154 16:43:13 -649.117275 0.5517 BFGS: 155 16:43:13 -649.203793 0.5334 BFGS: 156 16:43:13 -649.289348 0.5151 BFGS: 157 16:43:13 -649.373957 0.4969 BFGS: 158 16:43:13 -649.457622 0.4787 BFGS: 159 16:43:13 -649.540328 0.4606 BFGS: 160 16:43:14 -649.622046 0.4426 BFGS: 161 16:43:14 -649.702733 0.4246 BFGS: 162 16:43:14 -649.782329 0.4068 BFGS: 163 16:43:14 -649.860762 0.3890 BFGS: 164 16:43:14 -649.937948 0.3714 BFGS: 165 16:43:14 -650.013792 0.3539 BFGS: 166 16:43:14 -650.088186 0.3365 BFGS: 167 16:43:14 -650.161014 0.3193 BFGS: 168 16:43:15 -650.232152 0.3022 BFGS: 169 16:43:15 -650.301468 0.2852 BFGS: 170 16:43:15 -650.368823 0.2684 BFGS: 171 16:43:15 -650.434074 0.2518 BFGS: 172 16:43:15 -650.497071 0.2462 BFGS: 173 16:43:15 -650.557664 0.2437 BFGS: 174 16:43:15 -650.615699 0.2400 BFGS: 175 16:43:15 -650.671021 0.2351 BFGS: 176 16:43:16 -650.723474 0.2289 BFGS: 177 16:43:16 -650.772905 0.2214 BFGS: 178 16:43:16 -650.819161 0.2127 BFGS: 179 16:43:16 -650.862093 0.2027 BFGS: 180 16:43:16 -650.901557 0.1915 BFGS: 181 16:43:16 -650.937413 0.1790 BFGS: 182 16:43:16 -650.969538 0.1652 BFGS: 183 16:43:16 -650.997821 0.1500 BFGS: 184 16:43:17 -651.022184 0.1335 BFGS: 185 16:43:17 -651.042597 0.1155 BFGS: 186 16:43:17 -651.059124 0.0961 BFGS: 187 16:43:17 -651.072011 0.0753 BFGS: 188 16:43:17 -651.081882 0.0529 BFGS: 189 16:43:17 -651.090207 0.0492 BFGS: 190 16:43:17 -651.098431 0.0436 BFGS: 191 16:43:17 -651.107954 0.0327 BFGS: 192 16:43:18 -651.112048 0.0279 BFGS: 193 16:43:18 -651.112560 0.0239 BFGS: 194 16:43:18 -651.112660 0.0228 BFGS: 195 16:43:18 -651.112792 0.0213 BFGS: 196 16:43:18 -651.112834 0.0216 BFGS: 197 16:43:18 -651.113001 0.0216 BFGS: 198 16:43:18 -651.113157 0.0203 BFGS: 199 16:43:18 -651.113488 0.0168 BFGS: 200 16:43:19 -651.114010 0.0179 BFGS: 201 16:43:19 -651.114746 0.0151 BFGS: 202 16:43:19 -651.115278 0.0071 BFGS: 203 16:43:19 -651.115436 0.0018 BFGS: 204 16:43:19 -651.115451 0.0004 BFGS: 205 16:43:19 -651.115451 0.0000 BFGS: 206 16:43:19 -651.115451 0.0000 BFGS: 207 16:43:19 -651.115451 0.0000 BFGS: 208 16:43:20 -651.115451 0.0000 BFGS: 209 16:43:20 -651.115451 0.0000 Minimization converged after 209 steps. Maximum force component: 6.590192299285896e-09 eV/Angstrom Maximum stress component: 1.0927938318152708e-10 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 = [[9.81014760e-33 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.18440141e-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] [8.27547705e-01 8.27547705e-01 8.27547705e-01] [1.72452295e-01 6.72452295e-01 3.27547705e-01] [6.72452295e-01 3.27547705e-01 1.72452295e-01] [3.27547705e-01 1.72452295e-01 6.72452295e-01] [5.77547705e-01 7.75477045e-02 9.22452295e-01] [4.22452295e-01 4.22452295e-01 4.22452295e-01] [7.75477045e-02 9.22452295e-01 5.77547705e-01] [9.22452295e-01 5.77547705e-01 7.75477045e-02] [7.75477045e-02 5.77547705e-01 9.22452295e-01] [5.77547705e-01 9.22452295e-01 7.75477045e-02] [9.22452295e-01 7.75477045e-02 5.77547705e-01] [6.72452295e-01 1.72452295e-01 3.27547705e-01] [1.72452295e-01 3.27547705e-01 6.72452295e-01] [3.27547705e-01 6.72452295e-01 1.72452295e-01] [8.27547705e-01 3.27547705e-01 3.27547705e-01] [1.72452295e-01 1.72452295e-01 8.27547705e-01] [6.72452295e-01 8.27547705e-01 6.72452295e-01] [5.77547705e-01 5.77547705e-01 4.22452295e-01] [4.22452295e-01 9.22452295e-01 9.22452295e-01] [7.75477045e-02 4.22452295e-01 7.75477045e-02] [7.75477045e-02 7.75477045e-02 4.22452295e-01] [5.77547705e-01 4.22452295e-01 5.77547705e-01] [6.72452295e-01 6.72452295e-01 8.27547705e-01] [1.72452295e-01 8.27547705e-01 1.72452295e-01] [3.27547705e-01 8.27547705e-01 3.27547705e-01] [8.27547705e-01 1.72452295e-01 1.72452295e-01] [9.22452295e-01 4.22452295e-01 9.22452295e-01] [4.22452295e-01 5.77547705e-01 5.77547705e-01] [4.22452295e-01 7.75477045e-02 7.75477045e-02] [8.27547705e-01 6.72452295e-01 6.72452295e-01] [3.27547705e-01 3.27547705e-01 8.27547705e-01] [9.22452295e-01 9.22452295e-01 4.22452295e-01] [4.43579204e-01 4.43579204e-01 2.58616707e-01] [5.56420796e-01 5.64207959e-02 7.58616707e-01] [5.64207959e-02 9.43579204e-01 7.41383293e-01] [9.43579204e-01 5.56420796e-01 2.41383293e-01] [2.58616707e-01 4.43579204e-01 4.43579204e-01] [7.58616707e-01 5.56420796e-01 5.64207959e-02] [7.41383293e-01 5.64207959e-02 9.43579204e-01] [2.41383293e-01 9.43579204e-01 5.56420796e-01] [4.43579204e-01 2.58616707e-01 4.43579204e-01] [5.64207959e-02 7.58616707e-01 5.56420796e-01] [9.43579204e-01 7.41383293e-01 5.64207959e-02] [5.56420796e-01 2.41383293e-01 9.43579204e-01] [1.93579204e-01 6.93579204e-01 4.91383293e-01] [8.06420796e-01 8.06420796e-01 9.91383293e-01] [6.93579204e-01 3.06420796e-01 8.61670699e-03] [3.06420796e-01 1.93579204e-01 5.08616707e-01] [1.93579204e-01 5.08616707e-01 3.06420796e-01] [3.06420796e-01 8.61670699e-03 6.93579204e-01] [8.06420796e-01 9.91383293e-01 8.06420796e-01] [6.93579204e-01 4.91383293e-01 1.93579204e-01] [8.61670699e-03 6.93579204e-01 3.06420796e-01] [5.08616707e-01 3.06420796e-01 1.93579204e-01] [4.91383293e-01 1.93579204e-01 6.93579204e-01] [9.91383293e-01 8.06420796e-01 8.06420796e-01] [6.93579204e-01 1.93579204e-01 4.91383293e-01] [1.93579204e-01 3.06420796e-01 5.08616707e-01] [3.06420796e-01 6.93579204e-01 8.61670699e-03] [4.91383293e-01 6.93579204e-01 1.93579204e-01] [5.08616707e-01 1.93579204e-01 3.06420796e-01] [8.61670699e-03 3.06420796e-01 6.93579204e-01] [1.93579204e-01 4.91383293e-01 6.93579204e-01] [3.06420796e-01 5.08616707e-01 1.93579204e-01] [6.93579204e-01 8.61670699e-03 3.06420796e-01] [5.64207959e-02 5.56420796e-01 7.58616707e-01] [5.56420796e-01 9.43579204e-01 2.41383293e-01] [9.43579204e-01 5.64207959e-02 7.41383293e-01] [5.64207959e-02 7.41383293e-01 9.43579204e-01] [9.43579204e-01 2.41383293e-01 5.56420796e-01] [5.56420796e-01 7.58616707e-01 5.64207959e-02] [2.41383293e-01 5.56420796e-01 9.43579204e-01] [7.41383293e-01 9.43579204e-01 5.64207959e-02] [7.58616707e-01 5.64207959e-02 5.56420796e-01] [4.43579204e-01 9.43579204e-01 7.58616707e-01] [5.56420796e-01 5.56420796e-01 2.58616707e-01] [5.64207959e-02 4.43579204e-01 2.41383293e-01] [2.58616707e-01 9.43579204e-01 9.43579204e-01] [7.41383293e-01 5.56420796e-01 4.43579204e-01] [2.41383293e-01 4.43579204e-01 5.64207959e-02] [4.43579204e-01 7.58616707e-01 9.43579204e-01] [5.64207959e-02 2.58616707e-01 5.64207959e-02] [5.56420796e-01 7.41383293e-01 4.43579204e-01] [1.93579204e-01 1.93579204e-01 9.91383293e-01] [8.06420796e-01 3.06420796e-01 4.91383293e-01] [6.93579204e-01 8.06420796e-01 5.08616707e-01] [1.93579204e-01 8.61670699e-03 8.06420796e-01] [8.06420796e-01 4.91383293e-01 3.06420796e-01] [6.93579204e-01 9.91383293e-01 6.93579204e-01] [8.61670699e-03 1.93579204e-01 8.06420796e-01] [5.08616707e-01 8.06420796e-01 6.93579204e-01] [9.91383293e-01 3.06420796e-01 3.06420796e-01] [6.93579204e-01 6.93579204e-01 9.91383293e-01] [1.93579204e-01 8.06420796e-01 8.61670699e-03] [5.08616707e-01 6.93579204e-01 8.06420796e-01] [8.61670699e-03 8.06420796e-01 1.93579204e-01] [1.93579204e-01 9.91383293e-01 1.93579204e-01] [6.93579204e-01 5.08616707e-01 8.06420796e-01] [5.64207959e-02 5.64207959e-02 2.58616707e-01] [5.56420796e-01 4.43579204e-01 7.41383293e-01] [5.64207959e-02 2.41383293e-01 4.43579204e-01] [5.56420796e-01 2.58616707e-01 5.56420796e-01] [2.41383293e-01 5.64207959e-02 4.43579204e-01] [7.41383293e-01 4.43579204e-01 5.56420796e-01] [9.43579204e-01 4.43579204e-01 7.58616707e-01] [4.43579204e-01 5.56420796e-01 7.41383293e-01] [7.58616707e-01 4.43579204e-01 9.43579204e-01] [2.58616707e-01 5.56420796e-01 5.56420796e-01] [9.43579204e-01 2.58616707e-01 9.43579204e-01] [4.43579204e-01 7.41383293e-01 5.56420796e-01] [3.06420796e-01 8.06420796e-01 4.91383293e-01] [8.06420796e-01 1.93579204e-01 8.61670699e-03] [8.06420796e-01 8.61670699e-03 1.93579204e-01] [3.06420796e-01 9.91383293e-01 3.06420796e-01] [9.91383293e-01 1.93579204e-01 1.93579204e-01] [4.91383293e-01 8.06420796e-01 3.06420796e-01] [8.06420796e-01 6.93579204e-01 5.08616707e-01] [9.91383293e-01 6.93579204e-01 6.93579204e-01] [8.06420796e-01 5.08616707e-01 6.93579204e-01] [4.43579204e-01 5.64207959e-02 2.41383293e-01] [4.43579204e-01 2.41383293e-01 5.64207959e-02] [2.58616707e-01 5.64207959e-02 5.64207959e-02] [9.43579204e-01 9.43579204e-01 2.58616707e-01] [7.58616707e-01 9.43579204e-01 4.43579204e-01] [9.43579204e-01 7.58616707e-01 4.43579204e-01] [3.06420796e-01 3.06420796e-01 9.91383293e-01] [3.06420796e-01 4.91383293e-01 8.06420796e-01] [4.91383293e-01 3.06420796e-01 8.06420796e-01]] cellpar = Cell([[13.72410453076371, 3.351935235538576e-32, -6.210825108606478e-33], [-6.346280516239887e-32, 13.72410453076371, 4.385715831691089e-18], [6.092857620484822e-33, 4.385715831691082e-18, 13.72410453076371]]) forces = [[ 9.51539900e-32 1.76211093e-31 -2.81937748e-31] [-3.61232740e-32 5.63875496e-32 5.63875496e-32] [ 2.53743973e-31 -3.38325298e-31 -4.22906622e-31] [ 8.45813244e-32 -4.34360343e-31 2.51100807e-31] [-1.55065761e-31 4.37003509e-31 -2.81937748e-31] [-5.63875496e-32 -1.69162649e-31 2.67840861e-31] [-3.10131523e-31 -2.11453311e-31 -2.53743973e-31] [ 7.04844370e-32 1.69162649e-31 2.39647086e-31] [-1.18058316e-09 -1.18058316e-09 -1.18058316e-09] [ 1.18058316e-09 1.18058316e-09 -1.18058316e-09] [ 1.18058316e-09 -1.18058316e-09 1.18058316e-09] [-1.18058316e-09 1.18058316e-09 1.18058316e-09] [-1.18058316e-09 -1.18058316e-09 1.18058316e-09] [ 1.18058316e-09 1.18058316e-09 1.18058316e-09] [-1.18058316e-09 1.18058316e-09 -1.18058316e-09] [ 1.18058316e-09 -1.18058316e-09 -1.18058316e-09] [-1.18058316e-09 -1.18058316e-09 1.18058316e-09] [-1.18058316e-09 1.18058316e-09 -1.18058316e-09] [ 1.18058316e-09 -1.18058316e-09 -1.18058316e-09] [ 1.18058316e-09 1.18058316e-09 -1.18058316e-09] [ 1.18058316e-09 -1.18058316e-09 1.18058316e-09] [-1.18058316e-09 1.18058316e-09 1.18058316e-09] [-1.18058316e-09 -1.18058316e-09 -1.18058316e-09] [ 1.18058316e-09 1.18058316e-09 -1.18058316e-09] [ 1.18058316e-09 -1.18058316e-09 1.18058316e-09] [-1.18058316e-09 -1.18058316e-09 1.18058316e-09] [ 1.18058316e-09 1.18058316e-09 1.18058316e-09] [-1.18058316e-09 1.18058316e-09 -1.18058316e-09] [-1.18058316e-09 -1.18058316e-09 1.18058316e-09] [-1.18058316e-09 1.18058316e-09 -1.18058316e-09] [ 1.18058316e-09 1.18058316e-09 -1.18058316e-09] [ 1.18058316e-09 -1.18058316e-09 1.18058316e-09] [-1.18058316e-09 -1.18058316e-09 -1.18058316e-09] [-1.18058316e-09 1.18058316e-09 1.18058316e-09] [ 1.18058316e-09 1.18058316e-09 1.18058316e-09] [ 1.18058316e-09 -1.18058316e-09 -1.18058316e-09] [ 1.18058316e-09 -1.18058316e-09 -1.18058316e-09] [-1.18058316e-09 1.18058316e-09 1.18058316e-09] [-1.18058316e-09 -1.18058316e-09 -1.18058316e-09] [ 1.18058316e-09 1.18058316e-09 1.18058316e-09] [-6.59019230e-09 -6.59019230e-09 -1.36093342e-09] [ 6.59019230e-09 6.59019230e-09 -1.36093342e-09] [ 6.59019230e-09 -6.59019230e-09 1.36093342e-09] [-6.59019230e-09 6.59019230e-09 1.36093342e-09] [-1.36093342e-09 -6.59019230e-09 -6.59019230e-09] [-1.36093342e-09 6.59019230e-09 6.59019230e-09] [ 1.36093342e-09 6.59019230e-09 -6.59019230e-09] [ 1.36093342e-09 -6.59019230e-09 6.59019230e-09] [-6.59019230e-09 -1.36093342e-09 -6.59019230e-09] [ 6.59019230e-09 -1.36093342e-09 6.59019230e-09] [-6.59019230e-09 1.36093342e-09 6.59019230e-09] [ 6.59019230e-09 1.36093342e-09 -6.59019230e-09] [-6.59019230e-09 -6.59019230e-09 1.36093342e-09] [ 6.59019230e-09 6.59019230e-09 1.36093342e-09] [-6.59019230e-09 6.59019230e-09 -1.36093342e-09] [ 6.59019230e-09 -6.59019230e-09 -1.36093342e-09] [-6.59019230e-09 -1.36093342e-09 6.59019230e-09] [ 6.59019230e-09 -1.36093342e-09 -6.59019230e-09] [ 6.59019230e-09 1.36093342e-09 6.59019230e-09] [-6.59019230e-09 1.36093342e-09 -6.59019230e-09] [-1.36093342e-09 -6.59019230e-09 6.59019230e-09] [-1.36093342e-09 6.59019230e-09 -6.59019230e-09] [ 1.36093342e-09 -6.59019230e-09 -6.59019230e-09] [ 1.36093342e-09 6.59019230e-09 6.59019230e-09] [-6.59019230e-09 -6.59019230e-09 1.36093342e-09] [-6.59019230e-09 6.59019230e-09 -1.36093342e-09] [ 6.59019230e-09 -6.59019230e-09 -1.36093342e-09] [ 1.36093342e-09 -6.59019230e-09 -6.59019230e-09] [-1.36093342e-09 -6.59019230e-09 6.59019230e-09] [-1.36093342e-09 6.59019230e-09 -6.59019230e-09] [-6.59019230e-09 1.36093342e-09 -6.59019230e-09] [ 6.59019230e-09 -1.36093342e-09 -6.59019230e-09] [-6.59019230e-09 -1.36093342e-09 6.59019230e-09] [ 6.59019230e-09 6.59019230e-09 -1.36093342e-09] [ 6.59019230e-09 -6.59019230e-09 1.36093342e-09] [-6.59019230e-09 6.59019230e-09 1.36093342e-09] [ 6.59019230e-09 1.36093342e-09 -6.59019230e-09] [-6.59019230e-09 1.36093342e-09 6.59019230e-09] [ 6.59019230e-09 -1.36093342e-09 6.59019230e-09] [ 1.36093342e-09 6.59019230e-09 -6.59019230e-09] [ 1.36093342e-09 -6.59019230e-09 6.59019230e-09] [-1.36093342e-09 6.59019230e-09 6.59019230e-09] [-6.59019230e-09 -6.59019230e-09 -1.36093342e-09] [ 6.59019230e-09 6.59019230e-09 -1.36093342e-09] [ 6.59019230e-09 -6.59019230e-09 1.36093342e-09] [-1.36093342e-09 -6.59019230e-09 -6.59019230e-09] [ 1.36093342e-09 6.59019230e-09 -6.59019230e-09] [ 1.36093342e-09 -6.59019230e-09 6.59019230e-09] [-6.59019230e-09 -1.36093342e-09 -6.59019230e-09] [ 6.59019230e-09 -1.36093342e-09 6.59019230e-09] [ 6.59019230e-09 1.36093342e-09 -6.59019230e-09] [-6.59019230e-09 -6.59019230e-09 1.36093342e-09] [ 6.59019230e-09 6.59019230e-09 1.36093342e-09] [-6.59019230e-09 6.59019230e-09 -1.36093342e-09] [-6.59019230e-09 -1.36093342e-09 6.59019230e-09] [ 6.59019230e-09 1.36093342e-09 6.59019230e-09] [-6.59019230e-09 1.36093342e-09 -6.59019230e-09] [-1.36093342e-09 -6.59019230e-09 6.59019230e-09] [-1.36093342e-09 6.59019230e-09 -6.59019230e-09] [ 1.36093342e-09 6.59019230e-09 6.59019230e-09] [-6.59019230e-09 -6.59019230e-09 1.36093342e-09] [-6.59019230e-09 6.59019230e-09 -1.36093342e-09] [-1.36093342e-09 -6.59019230e-09 6.59019230e-09] [-1.36093342e-09 6.59019230e-09 -6.59019230e-09] [-6.59019230e-09 1.36093342e-09 -6.59019230e-09] [-6.59019230e-09 -1.36093342e-09 6.59019230e-09] [ 6.59019230e-09 6.59019230e-09 -1.36093342e-09] [ 6.59019230e-09 -6.59019230e-09 1.36093342e-09] [ 6.59019230e-09 1.36093342e-09 -6.59019230e-09] [ 6.59019230e-09 -1.36093342e-09 6.59019230e-09] [ 1.36093342e-09 6.59019230e-09 -6.59019230e-09] [ 1.36093342e-09 -6.59019230e-09 6.59019230e-09] [-6.59019230e-09 -6.59019230e-09 -1.36093342e-09] [-6.59019230e-09 6.59019230e-09 1.36093342e-09] [-1.36093342e-09 -6.59019230e-09 -6.59019230e-09] [-1.36093342e-09 6.59019230e-09 6.59019230e-09] [-6.59019230e-09 -1.36093342e-09 -6.59019230e-09] [-6.59019230e-09 1.36093342e-09 6.59019230e-09] [ 6.59019230e-09 6.59019230e-09 1.36093342e-09] [ 6.59019230e-09 -6.59019230e-09 -1.36093342e-09] [ 6.59019230e-09 -1.36093342e-09 -6.59019230e-09] [ 6.59019230e-09 1.36093342e-09 6.59019230e-09] [ 1.36093342e-09 -6.59019230e-09 -6.59019230e-09] [ 1.36093342e-09 6.59019230e-09 6.59019230e-09] [ 6.59019230e-09 -6.59019230e-09 -1.36093342e-09] [ 1.36093342e-09 -6.59019230e-09 -6.59019230e-09] [ 6.59019230e-09 -1.36093342e-09 -6.59019230e-09] [-6.59019230e-09 6.59019230e-09 1.36093342e-09] [-6.59019230e-09 1.36093342e-09 6.59019230e-09] [-1.36093342e-09 6.59019230e-09 6.59019230e-09] [-6.59019230e-09 -6.59019230e-09 -1.36093342e-09] [-1.36093342e-09 -6.59019230e-09 -6.59019230e-09] [-6.59019230e-09 -1.36093342e-09 -6.59019230e-09] [ 6.59019230e-09 6.59019230e-09 1.36093342e-09] [ 6.59019230e-09 1.36093342e-09 6.59019230e-09] [ 1.36093342e-09 6.59019230e-09 6.59019230e-09]] stress = [-1.09279383e-10 -1.09279383e-10 -1.09279383e-10 -6.69649322e-30 -8.72551685e-35 -1.04605750e-52] energy per atom = -4.787613611922659 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0