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 18:06:58 -577.671074 0.588676 BFGS: 1 18:06:58 -578.271056 0.569283 BFGS: 2 18:06:59 -580.110827 0.521426 BFGS: 3 18:06:59 -580.116413 0.503470 BFGS: 4 18:07:02 -580.537749 0.491524 BFGS: 5 18:07:02 -581.152956 0.548305 BFGS: 6 18:07:03 -583.308591 0.636814 BFGS: 7 18:07:04 -584.209090 0.713745 BFGS: 8 18:07:05 -590.675700 0.738850 BFGS: 9 18:07:07 -591.699465 0.776777 BFGS: 10 18:07:08 -592.951100 0.806155 BFGS: 11 18:07:10 -594.465235 0.825752 BFGS: 12 18:07:11 -596.175094 0.835730 BFGS: 13 18:07:12 -597.974810 0.891268 BFGS: 14 18:07:13 -599.648473 0.947529 BFGS: 15 18:07:14 -601.403431 1.002414 BFGS: 16 18:07:15 -603.114049 1.056336 BFGS: 17 18:07:16 -604.765570 1.108690 BFGS: 18 18:07:18 -605.003076 1.125901 BFGS: 19 18:07:20 -608.395201 1.211032 BFGS: 20 18:07:22 -609.849784 1.256847 BFGS: 21 18:07:24 -607.091722 1.185905 BFGS: 22 18:07:28 -608.826348 1.240568 BFGS: 23 18:07:29 -610.223371 1.285275 BFGS: 24 18:07:30 -611.409540 1.324509 BFGS: 25 18:07:35 -612.419355 1.358749 BFGS: 26 18:07:36 -610.579720 1.311609 BFGS: 27 18:07:38 -611.674610 1.344036 BFGS: 28 18:07:40 -612.551738 1.375176 BFGS: 29 18:07:42 -615.224804 1.440589 BFGS: 30 18:07:44 -617.095177 1.472929 BFGS: 31 18:07:45 -617.747689 1.488478 BFGS: 32 18:07:47 -618.396792 1.510676 BFGS: 33 18:07:48 -618.974706 1.529982 BFGS: 34 18:07:50 -619.500735 1.547364 BFGS: 35 18:07:51 -619.980813 1.562927 BFGS: 36 18:07:53 -620.420310 1.576776 BFGS: 37 18:07:55 -620.824029 1.589015 BFGS: 38 18:07:57 -621.196230 1.599738 BFGS: 39 18:07:59 -621.540683 1.609040 BFGS: 40 18:08:01 -621.860706 1.617007 BFGS: 41 18:08:02 -622.159217 1.623718 BFGS: 42 18:08:04 -622.438779 1.629251 BFGS: 43 18:08:04 -622.701647 1.633673 BFGS: 44 18:08:06 -622.949804 1.637050 BFGS: 45 18:08:09 -623.185005 1.639442 BFGS: 46 18:08:10 -623.408804 1.640905 BFGS: 47 18:08:11 -626.404692 1.711414 BFGS: 48 18:08:14 -626.617161 1.711424 BFGS: 49 18:08:16 -626.818600 1.709747 BFGS: 50 18:08:17 -627.012695 1.707292 BFGS: 51 18:08:21 -627.200826 1.704214 BFGS: 52 18:08:23 -627.384025 1.700564 BFGS: 53 18:08:24 -627.563169 1.696379 BFGS: 54 18:08:26 -627.739017 1.691692 BFGS: 55 18:08:27 -627.912237 1.686531 BFGS: 56 18:08:28 -628.083419 1.680925 BFGS: 57 18:08:30 -628.253083 1.674902 BFGS: 58 18:08:32 -628.421691 1.668486 BFGS: 59 18:08:33 -628.589646 1.661703 BFGS: 60 18:08:35 -628.757303 1.654575 BFGS: 61 18:08:36 -628.924971 1.647126 BFGS: 62 18:08:37 -629.092913 1.639376 BFGS: 63 18:08:38 -629.261355 1.631347 BFGS: 64 18:08:40 -629.430483 1.623056 BFGS: 65 18:08:42 -629.600452 1.614523 BFGS: 66 18:08:44 -629.771386 1.605763 BFGS: 67 18:08:45 -629.943381 1.596793 BFGS: 68 18:08:46 -630.116510 1.587626 BFGS: 69 18:08:49 -630.290822 1.578276 BFGS: 70 18:08:50 -630.466350 1.568755 BFGS: 71 18:08:52 -630.643108 1.559075 BFGS: 72 18:08:53 -630.821096 1.549245 BFGS: 73 18:08:54 -631.000303 1.539275 BFGS: 74 18:08:57 -631.180707 1.529173 BFGS: 75 18:08:58 -631.362274 1.518948 BFGS: 76 18:08:59 -631.544967 1.508605 BFGS: 77 18:09:01 -631.728740 1.498151 BFGS: 78 18:09:02 -631.913539 1.487591 BFGS: 79 18:09:03 -632.099310 1.476932 BFGS: 80 18:09:04 -632.285993 1.466176 BFGS: 81 18:09:06 -632.473522 1.455328 BFGS: 82 18:09:07 -632.661834 1.444392 BFGS: 83 18:09:08 -632.850858 1.433371 BFGS: 84 18:09:10 -633.040524 1.422267 BFGS: 85 18:09:11 -633.230761 1.411083 BFGS: 86 18:09:12 -633.421495 1.399822 BFGS: 87 18:09:13 -633.612652 1.388484 BFGS: 88 18:09:15 -633.804156 1.377072 BFGS: 89 18:09:16 -633.995932 1.365587 BFGS: 90 18:09:17 -634.187904 1.354031 BFGS: 91 18:09:18 -634.379995 1.342404 BFGS: 92 18:09:19 -634.572130 1.330706 BFGS: 93 18:09:20 -634.764232 1.318940 BFGS: 94 18:09:21 -634.956225 1.307105 BFGS: 95 18:09:22 -635.148034 1.295201 BFGS: 96 18:09:23 -635.339583 1.283230 BFGS: 97 18:09:24 -635.530797 1.271191 BFGS: 98 18:09:25 -635.721604 1.259085 BFGS: 99 18:09:26 -635.911929 1.246911 BFGS: 100 18:09:27 -636.101702 1.234669 BFGS: 101 18:09:28 -636.290850 1.222360 BFGS: 102 18:09:30 -636.479303 1.209984 BFGS: 103 18:09:31 -636.666993 1.197539 BFGS: 104 18:09:33 -636.853852 1.185026 BFGS: 105 18:09:34 -637.039813 1.172445 BFGS: 106 18:09:35 -637.224812 1.159796 BFGS: 107 18:09:36 -637.408784 1.147077 BFGS: 108 18:09:37 -637.591666 1.134289 BFGS: 109 18:09:38 -637.773399 1.121432 BFGS: 110 18:09:39 -637.953922 1.108505 BFGS: 111 18:09:40 -639.969645 1.145834 BFGS: 112 18:09:41 -640.143186 1.127915 BFGS: 113 18:09:42 -640.385585 1.121146 BFGS: 114 18:09:45 -640.601308 1.108991 BFGS: 115 18:09:46 -640.811720 1.095922 BFGS: 116 18:09:48 -641.017826 1.082507 BFGS: 117 18:09:51 -641.219851 1.068927 BFGS: 118 18:09:52 -641.417938 1.055247 BFGS: 119 18:09:54 -641.612215 1.041488 BFGS: 120 18:09:55 -641.802795 1.027659 BFGS: 121 18:09:58 -641.989773 1.013762 BFGS: 122 18:10:00 -642.173235 0.999798 BFGS: 123 18:10:02 -642.353254 0.985766 BFGS: 124 18:10:03 -642.529894 0.971667 BFGS: 125 18:10:04 -642.703211 0.957501 BFGS: 126 18:10:05 -642.873255 0.943266 BFGS: 127 18:10:06 -643.040071 0.928963 BFGS: 128 18:10:07 -643.203697 0.914592 BFGS: 129 18:10:09 -643.364170 0.900153 BFGS: 130 18:10:09 -643.521522 0.885644 BFGS: 131 18:10:10 -643.675781 0.871067 BFGS: 132 18:10:11 -643.826974 0.856421 BFGS: 133 18:10:12 -643.975125 0.841707 BFGS: 134 18:10:14 -644.120255 0.826923 BFGS: 135 18:10:14 -644.262383 0.812070 BFGS: 136 18:10:15 -644.401527 0.797148 BFGS: 137 18:10:16 -644.537703 0.782157 BFGS: 138 18:10:18 -644.670926 0.767096 BFGS: 139 18:10:19 -644.801208 0.751966 BFGS: 140 18:10:20 -644.928562 0.736767 BFGS: 141 18:10:21 -645.052998 0.721499 BFGS: 142 18:10:24 -645.174527 0.706161 BFGS: 143 18:10:25 -648.054479 0.757971 BFGS: 144 18:10:27 -648.169625 0.738911 BFGS: 145 18:10:29 -648.276161 0.719748 BFGS: 146 18:10:30 -648.379342 0.700783 BFGS: 147 18:10:32 -648.478067 0.681853 BFGS: 148 18:10:33 -648.574207 0.663030 BFGS: 149 18:10:34 -648.668239 0.644298 BFGS: 150 18:10:36 -648.760583 0.625650 BFGS: 151 18:10:37 -648.851511 0.607078 BFGS: 152 18:10:38 -648.941198 0.588571 BFGS: 153 18:10:39 -649.029761 0.570122 BFGS: 154 18:10:40 -649.117275 0.551727 BFGS: 155 18:10:41 -649.203793 0.533384 BFGS: 156 18:10:42 -649.289348 0.515093 BFGS: 157 18:10:43 -649.373957 0.496859 BFGS: 158 18:10:44 -649.457622 0.478687 BFGS: 159 18:10:45 -649.540328 0.460584 BFGS: 160 18:10:46 -649.622046 0.442560 BFGS: 161 18:10:47 -649.702733 0.424622 BFGS: 162 18:10:49 -649.782329 0.406781 BFGS: 163 18:10:50 -649.860762 0.389044 BFGS: 164 18:10:51 -649.937948 0.371420 BFGS: 165 18:10:52 -650.013792 0.353917 BFGS: 166 18:10:53 -650.088186 0.336543 BFGS: 167 18:10:54 -650.161014 0.319303 BFGS: 168 18:10:55 -650.232152 0.302204 BFGS: 169 18:10:56 -650.301468 0.285250 BFGS: 170 18:10:58 -650.368823 0.268445 BFGS: 171 18:10:59 -650.434074 0.251793 BFGS: 172 18:11:00 -650.497071 0.246197 BFGS: 173 18:11:01 -650.557664 0.243749 BFGS: 174 18:11:02 -650.615699 0.240040 BFGS: 175 18:11:03 -650.671021 0.235079 BFGS: 176 18:11:05 -650.723474 0.228869 BFGS: 177 18:11:07 -650.772905 0.221411 BFGS: 178 18:11:09 -650.819161 0.212703 BFGS: 179 18:11:10 -650.862093 0.202737 BFGS: 180 18:11:13 -650.901557 0.191503 BFGS: 181 18:11:14 -650.937413 0.178985 BFGS: 182 18:11:15 -650.969538 0.165158 BFGS: 183 18:11:17 -650.997821 0.149997 BFGS: 184 18:11:18 -651.022184 0.133466 BFGS: 185 18:11:19 -651.042597 0.115526 BFGS: 186 18:11:20 -651.059124 0.096138 BFGS: 187 18:11:21 -651.072011 0.075266 BFGS: 188 18:11:23 -651.081882 0.052905 BFGS: 189 18:11:24 -651.090207 0.049160 BFGS: 190 18:11:25 -651.098431 0.043632 BFGS: 191 18:11:27 -651.107954 0.032695 BFGS: 192 18:11:28 -651.112048 0.027912 BFGS: 193 18:11:30 -651.112560 0.023852 BFGS: 194 18:11:34 -651.112660 0.022776 BFGS: 195 18:11:34 -651.112792 0.021253 BFGS: 196 18:11:35 -651.112834 0.021641 BFGS: 197 18:11:36 -651.113001 0.021601 BFGS: 198 18:11:36 -651.113157 0.020256 BFGS: 199 18:11:37 -651.113488 0.016779 BFGS: 200 18:11:38 -651.114010 0.017901 BFGS: 201 18:11:38 -651.114746 0.015057 BFGS: 202 18:11:40 -651.115278 0.007146 BFGS: 203 18:11:41 -651.115436 0.001796 BFGS: 204 18:11:43 -651.115451 0.000369 BFGS: 205 18:11:45 -651.115451 0.000048 BFGS: 206 18:11:46 -651.115451 0.000007 BFGS: 207 18:11:47 -651.115451 0.000001 BFGS: 208 18:11:49 -651.115451 0.000000 BFGS: 209 18:11:50 -651.115451 0.000000 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