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 15:04:35 -577.671074 0.588676 BFGS: 1 15:04:35 -578.271056 0.569283 BFGS: 2 15:04:35 -580.110827 0.521426 BFGS: 3 15:04:35 -580.116413 0.503470 BFGS: 4 15:04:36 -580.537749 0.491524 BFGS: 5 15:04:36 -581.152956 0.548305 BFGS: 6 15:04:36 -583.308591 0.636814 BFGS: 7 15:04:37 -584.209090 0.713745 BFGS: 8 15:04:37 -590.675700 0.738850 BFGS: 9 15:04:38 -591.699465 0.776777 BFGS: 10 15:04:38 -592.951100 0.806155 BFGS: 11 15:04:39 -594.465235 0.825752 BFGS: 12 15:04:39 -596.175094 0.835730 BFGS: 13 15:04:40 -597.974810 0.891268 BFGS: 14 15:04:40 -599.648473 0.947529 BFGS: 15 15:04:40 -601.403431 1.002414 BFGS: 16 15:04:41 -603.114049 1.056336 BFGS: 17 15:04:41 -604.765570 1.108690 BFGS: 18 15:04:41 -605.003076 1.125901 BFGS: 19 15:04:42 -608.395201 1.211032 BFGS: 20 15:04:42 -609.849784 1.256847 BFGS: 21 15:04:42 -607.091722 1.185905 BFGS: 22 15:04:43 -608.826348 1.240568 BFGS: 23 15:04:43 -610.223371 1.285275 BFGS: 24 15:04:44 -611.409540 1.324509 BFGS: 25 15:04:44 -612.419355 1.358749 BFGS: 26 15:04:44 -610.579720 1.311609 BFGS: 27 15:04:45 -611.674610 1.344036 BFGS: 28 15:04:45 -612.551738 1.375176 BFGS: 29 15:04:45 -615.224804 1.440589 BFGS: 30 15:04:46 -617.095177 1.472929 BFGS: 31 15:04:46 -617.747689 1.488478 BFGS: 32 15:04:46 -618.396792 1.510676 BFGS: 33 15:04:47 -618.974706 1.529982 BFGS: 34 15:04:47 -619.500735 1.547364 BFGS: 35 15:04:47 -619.980813 1.562927 BFGS: 36 15:04:47 -620.420310 1.576776 BFGS: 37 15:04:48 -620.824029 1.589015 BFGS: 38 15:04:48 -621.196230 1.599738 BFGS: 39 15:04:48 -621.540683 1.609040 BFGS: 40 15:04:48 -621.860706 1.617007 BFGS: 41 15:04:49 -622.159217 1.623718 BFGS: 42 15:04:49 -622.438779 1.629251 BFGS: 43 15:04:49 -622.701647 1.633673 BFGS: 44 15:04:50 -622.949804 1.637050 BFGS: 45 15:04:50 -623.185005 1.639442 BFGS: 46 15:04:50 -623.408804 1.640905 BFGS: 47 15:04:50 -626.404692 1.711414 BFGS: 48 15:04:51 -626.617161 1.711424 BFGS: 49 15:04:51 -626.818600 1.709747 BFGS: 50 15:04:51 -627.012695 1.707292 BFGS: 51 15:04:51 -627.200826 1.704214 BFGS: 52 15:04:52 -627.384025 1.700564 BFGS: 53 15:04:52 -627.563169 1.696379 BFGS: 54 15:04:52 -627.739017 1.691692 BFGS: 55 15:04:53 -627.912237 1.686531 BFGS: 56 15:04:53 -628.083419 1.680925 BFGS: 57 15:04:53 -628.253083 1.674902 BFGS: 58 15:04:53 -628.421691 1.668486 BFGS: 59 15:04:54 -628.589646 1.661703 BFGS: 60 15:04:54 -628.757303 1.654575 BFGS: 61 15:04:54 -628.924971 1.647126 BFGS: 62 15:04:54 -629.092913 1.639376 BFGS: 63 15:04:54 -629.261355 1.631347 BFGS: 64 15:04:54 -629.430483 1.623056 BFGS: 65 15:04:54 -629.600452 1.614523 BFGS: 66 15:04:55 -629.771386 1.605763 BFGS: 67 15:04:55 -629.943381 1.596793 BFGS: 68 15:04:55 -630.116510 1.587626 BFGS: 69 15:04:55 -630.290822 1.578276 BFGS: 70 15:04:55 -630.466350 1.568755 BFGS: 71 15:04:55 -630.643108 1.559075 BFGS: 72 15:04:55 -630.821096 1.549245 BFGS: 73 15:04:55 -631.000303 1.539275 BFGS: 74 15:04:56 -631.180707 1.529173 BFGS: 75 15:04:56 -631.362274 1.518948 BFGS: 76 15:04:56 -631.544967 1.508605 BFGS: 77 15:04:56 -631.728740 1.498151 BFGS: 78 15:04:56 -631.913539 1.487591 BFGS: 79 15:04:56 -632.099310 1.476932 BFGS: 80 15:04:56 -632.285993 1.466176 BFGS: 81 15:04:57 -632.473522 1.455328 BFGS: 82 15:04:57 -632.661834 1.444392 BFGS: 83 15:04:57 -632.850858 1.433371 BFGS: 84 15:04:57 -633.040524 1.422267 BFGS: 85 15:04:57 -633.230761 1.411083 BFGS: 86 15:04:57 -633.421495 1.399822 BFGS: 87 15:04:57 -633.612652 1.388484 BFGS: 88 15:04:57 -633.804156 1.377072 BFGS: 89 15:04:58 -633.995932 1.365587 BFGS: 90 15:04:58 -634.187904 1.354031 BFGS: 91 15:04:58 -634.379995 1.342404 BFGS: 92 15:04:58 -634.572130 1.330706 BFGS: 93 15:04:58 -634.764232 1.318940 BFGS: 94 15:04:58 -634.956225 1.307105 BFGS: 95 15:04:58 -635.148034 1.295201 BFGS: 96 15:04:59 -635.339583 1.283230 BFGS: 97 15:04:59 -635.530797 1.271191 BFGS: 98 15:04:59 -635.721604 1.259085 BFGS: 99 15:04:59 -635.911929 1.246911 BFGS: 100 15:04:59 -636.101702 1.234669 BFGS: 101 15:04:59 -636.290850 1.222360 BFGS: 102 15:04:59 -636.479303 1.209984 BFGS: 103 15:04:59 -636.666993 1.197539 BFGS: 104 15:05:00 -636.853852 1.185026 BFGS: 105 15:05:00 -637.039813 1.172445 BFGS: 106 15:05:00 -637.224812 1.159796 BFGS: 107 15:05:00 -637.408784 1.147077 BFGS: 108 15:05:00 -637.591666 1.134289 BFGS: 109 15:05:00 -637.773399 1.121432 BFGS: 110 15:05:00 -637.953922 1.108505 BFGS: 111 15:05:00 -639.969645 1.145834 BFGS: 112 15:05:00 -640.143186 1.127915 BFGS: 113 15:05:01 -640.385585 1.121146 BFGS: 114 15:05:01 -640.601308 1.108991 BFGS: 115 15:05:01 -640.811720 1.095922 BFGS: 116 15:05:01 -641.017826 1.082507 BFGS: 117 15:05:01 -641.219851 1.068927 BFGS: 118 15:05:01 -641.417938 1.055247 BFGS: 119 15:05:01 -641.612215 1.041488 BFGS: 120 15:05:01 -641.802795 1.027659 BFGS: 121 15:05:02 -641.989773 1.013762 BFGS: 122 15:05:02 -642.173235 0.999798 BFGS: 123 15:05:02 -642.353254 0.985766 BFGS: 124 15:05:02 -642.529894 0.971667 BFGS: 125 15:05:02 -642.703211 0.957501 BFGS: 126 15:05:02 -642.873255 0.943266 BFGS: 127 15:05:02 -643.040071 0.928963 BFGS: 128 15:05:02 -643.203697 0.914592 BFGS: 129 15:05:02 -643.364170 0.900153 BFGS: 130 15:05:03 -643.521522 0.885644 BFGS: 131 15:05:03 -643.675781 0.871067 BFGS: 132 15:05:03 -643.826974 0.856421 BFGS: 133 15:05:03 -643.975125 0.841707 BFGS: 134 15:05:03 -644.120255 0.826923 BFGS: 135 15:05:03 -644.262383 0.812070 BFGS: 136 15:05:03 -644.401527 0.797148 BFGS: 137 15:05:03 -644.537703 0.782157 BFGS: 138 15:05:03 -644.670926 0.767096 BFGS: 139 15:05:04 -644.801208 0.751966 BFGS: 140 15:05:04 -644.928562 0.736767 BFGS: 141 15:05:04 -645.052998 0.721499 BFGS: 142 15:05:04 -645.174527 0.706161 BFGS: 143 15:05:04 -648.054479 0.757971 BFGS: 144 15:05:04 -648.169625 0.738911 BFGS: 145 15:05:04 -648.276161 0.719748 BFGS: 146 15:05:04 -648.379342 0.700783 BFGS: 147 15:05:05 -648.478067 0.681853 BFGS: 148 15:05:05 -648.574207 0.663030 BFGS: 149 15:05:05 -648.668239 0.644298 BFGS: 150 15:05:05 -648.760583 0.625650 BFGS: 151 15:05:05 -648.851511 0.607078 BFGS: 152 15:05:05 -648.941198 0.588571 BFGS: 153 15:05:05 -649.029761 0.570122 BFGS: 154 15:05:05 -649.117275 0.551727 BFGS: 155 15:05:05 -649.203793 0.533384 BFGS: 156 15:05:06 -649.289348 0.515093 BFGS: 157 15:05:06 -649.373957 0.496859 BFGS: 158 15:05:06 -649.457622 0.478687 BFGS: 159 15:05:06 -649.540328 0.460584 BFGS: 160 15:05:06 -649.622046 0.442560 BFGS: 161 15:05:06 -649.702733 0.424622 BFGS: 162 15:05:06 -649.782329 0.406781 BFGS: 163 15:05:06 -649.860762 0.389044 BFGS: 164 15:05:07 -649.937948 0.371420 BFGS: 165 15:05:07 -650.013792 0.353917 BFGS: 166 15:05:07 -650.088186 0.336543 BFGS: 167 15:05:07 -650.161014 0.319303 BFGS: 168 15:05:07 -650.232152 0.302204 BFGS: 169 15:05:07 -650.301468 0.285250 BFGS: 170 15:05:07 -650.368823 0.268445 BFGS: 171 15:05:07 -650.434074 0.251793 BFGS: 172 15:05:07 -650.497071 0.246197 BFGS: 173 15:05:08 -650.557664 0.243749 BFGS: 174 15:05:08 -650.615699 0.240040 BFGS: 175 15:05:08 -650.671021 0.235079 BFGS: 176 15:05:08 -650.723474 0.228869 BFGS: 177 15:05:08 -650.772905 0.221411 BFGS: 178 15:05:08 -650.819161 0.212703 BFGS: 179 15:05:08 -650.862093 0.202737 BFGS: 180 15:05:08 -650.901557 0.191503 BFGS: 181 15:05:09 -650.937413 0.178985 BFGS: 182 15:05:09 -650.969538 0.165158 BFGS: 183 15:05:09 -650.997821 0.149997 BFGS: 184 15:05:09 -651.022184 0.133466 BFGS: 185 15:05:09 -651.042597 0.115526 BFGS: 186 15:05:09 -651.059124 0.096138 BFGS: 187 15:05:09 -651.072011 0.075266 BFGS: 188 15:05:09 -651.081882 0.052905 BFGS: 189 15:05:09 -651.090207 0.049160 BFGS: 190 15:05:10 -651.098431 0.043632 BFGS: 191 15:05:10 -651.107954 0.032695 BFGS: 192 15:05:10 -651.112048 0.027912 BFGS: 193 15:05:10 -651.112560 0.023852 BFGS: 194 15:05:10 -651.112660 0.022776 BFGS: 195 15:05:10 -651.112792 0.021253 BFGS: 196 15:05:10 -651.112834 0.021641 BFGS: 197 15:05:10 -651.113001 0.021601 BFGS: 198 15:05:11 -651.113157 0.020256 BFGS: 199 15:05:11 -651.113488 0.016779 BFGS: 200 15:05:11 -651.114010 0.017901 BFGS: 201 15:05:11 -651.114746 0.015057 BFGS: 202 15:05:11 -651.115278 0.007146 BFGS: 203 15:05:11 -651.115436 0.001796 BFGS: 204 15:05:11 -651.115451 0.000369 BFGS: 205 15:05:11 -651.115451 0.000048 BFGS: 206 15:05:12 -651.115451 0.000007 BFGS: 207 15:05:12 -651.115451 0.000001 BFGS: 208 15:05:12 -651.115451 0.000000 BFGS: 209 15:05:12 -651.115451 0.000000 Minimization converged after 209 steps. Maximum force component: 6.590194909030547e-09 eV/Angstrom Maximum stress component: 1.0927999340811495e-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 = [[2.18557162e-33 0.00000000e+00 2.90267586e-33] [2.81877472e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.23408417e-32] [5.00000000e-01 0.00000000e+00 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([[13.724104530763707, -4.4987228765790775e-32, -2.166899164103783e-32], [9.819406964531122e-32, 13.724104530763707, -1.2036432815351637e-17], [2.1650208021653736e-32, -1.2036432815351648e-17, 13.724104530763707]]) forces = [[ 4.93391059e-32 8.03522582e-31 4.93391059e-32] [ 9.16297681e-32 4.58148841e-31 -1.69162649e-31] [-1.76211093e-31 -3.52422185e-32 1.76211093e-31] [-2.11453311e-32 -5.14536390e-31 1.37444652e-31] [-1.40968874e-32 7.04844370e-31 2.67840861e-31] [ 2.25550198e-31 -2.11453311e-31 -1.97356424e-31] [-4.37003509e-31 -1.83259536e-31 2.25550198e-31] [ 3.10131523e-31 1.97356424e-31 -3.38325298e-31] [-1.18058265e-09 -1.18058265e-09 -1.18058265e-09] [ 1.18058265e-09 1.18058265e-09 -1.18058265e-09] [ 1.18058265e-09 -1.18058265e-09 1.18058265e-09] [-1.18058265e-09 1.18058265e-09 1.18058265e-09] [-1.18058265e-09 -1.18058265e-09 1.18058265e-09] [ 1.18058265e-09 1.18058265e-09 1.18058265e-09] [-1.18058265e-09 1.18058265e-09 -1.18058265e-09] [ 1.18058265e-09 -1.18058265e-09 -1.18058265e-09] [-1.18058265e-09 -1.18058265e-09 1.18058265e-09] [-1.18058265e-09 1.18058265e-09 -1.18058265e-09] [ 1.18058265e-09 -1.18058265e-09 -1.18058265e-09] [ 1.18058265e-09 1.18058265e-09 -1.18058265e-09] [ 1.18058265e-09 -1.18058265e-09 1.18058265e-09] [-1.18058265e-09 1.18058265e-09 1.18058265e-09] [-1.18058265e-09 -1.18058265e-09 -1.18058265e-09] [ 1.18058265e-09 1.18058265e-09 -1.18058265e-09] [ 1.18058265e-09 -1.18058265e-09 1.18058265e-09] [-1.18058265e-09 -1.18058265e-09 1.18058265e-09] [ 1.18058265e-09 1.18058265e-09 1.18058265e-09] [-1.18058265e-09 1.18058265e-09 -1.18058265e-09] [-1.18058265e-09 -1.18058265e-09 1.18058265e-09] [-1.18058265e-09 1.18058265e-09 -1.18058265e-09] [ 1.18058265e-09 1.18058265e-09 -1.18058265e-09] [ 1.18058265e-09 -1.18058265e-09 1.18058265e-09] [-1.18058265e-09 -1.18058265e-09 -1.18058265e-09] [-1.18058265e-09 1.18058265e-09 1.18058265e-09] [ 1.18058265e-09 1.18058265e-09 1.18058265e-09] [ 1.18058265e-09 -1.18058265e-09 -1.18058265e-09] [ 1.18058265e-09 -1.18058265e-09 -1.18058265e-09] [-1.18058265e-09 1.18058265e-09 1.18058265e-09] [-1.18058265e-09 -1.18058265e-09 -1.18058265e-09] [ 1.18058265e-09 1.18058265e-09 1.18058265e-09] [-6.59019491e-09 -6.59019491e-09 -1.36092494e-09] [ 6.59019491e-09 6.59019491e-09 -1.36092494e-09] [ 6.59019491e-09 -6.59019491e-09 1.36092494e-09] [-6.59019491e-09 6.59019491e-09 1.36092494e-09] [-1.36092494e-09 -6.59019491e-09 -6.59019491e-09] [-1.36092494e-09 6.59019491e-09 6.59019491e-09] [ 1.36092494e-09 6.59019491e-09 -6.59019491e-09] [ 1.36092494e-09 -6.59019491e-09 6.59019491e-09] [-6.59019491e-09 -1.36092494e-09 -6.59019491e-09] [ 6.59019491e-09 -1.36092494e-09 6.59019491e-09] [-6.59019491e-09 1.36092494e-09 6.59019491e-09] [ 6.59019491e-09 1.36092494e-09 -6.59019491e-09] [-6.59019491e-09 -6.59019491e-09 1.36092494e-09] [ 6.59019491e-09 6.59019491e-09 1.36092494e-09] [-6.59019491e-09 6.59019491e-09 -1.36092494e-09] [ 6.59019491e-09 -6.59019491e-09 -1.36092494e-09] [-6.59019491e-09 -1.36092494e-09 6.59019491e-09] [ 6.59019491e-09 -1.36092494e-09 -6.59019491e-09] [ 6.59019491e-09 1.36092494e-09 6.59019491e-09] [-6.59019491e-09 1.36092494e-09 -6.59019491e-09] [-1.36092494e-09 -6.59019491e-09 6.59019491e-09] [-1.36092494e-09 6.59019491e-09 -6.59019491e-09] [ 1.36092494e-09 -6.59019491e-09 -6.59019491e-09] [ 1.36092494e-09 6.59019491e-09 6.59019491e-09] [-6.59019491e-09 -6.59019491e-09 1.36092494e-09] [-6.59019491e-09 6.59019491e-09 -1.36092494e-09] [ 6.59019491e-09 -6.59019491e-09 -1.36092494e-09] [ 1.36092494e-09 -6.59019491e-09 -6.59019491e-09] [-1.36092494e-09 -6.59019491e-09 6.59019491e-09] [-1.36092494e-09 6.59019491e-09 -6.59019491e-09] [-6.59019491e-09 1.36092494e-09 -6.59019491e-09] [ 6.59019491e-09 -1.36092494e-09 -6.59019491e-09] [-6.59019491e-09 -1.36092494e-09 6.59019491e-09] [ 6.59019491e-09 6.59019491e-09 -1.36092494e-09] [ 6.59019491e-09 -6.59019491e-09 1.36092494e-09] [-6.59019491e-09 6.59019491e-09 1.36092494e-09] [ 6.59019491e-09 1.36092494e-09 -6.59019491e-09] [-6.59019491e-09 1.36092494e-09 6.59019491e-09] [ 6.59019491e-09 -1.36092494e-09 6.59019491e-09] [ 1.36092494e-09 6.59019491e-09 -6.59019491e-09] [ 1.36092494e-09 -6.59019491e-09 6.59019491e-09] [-1.36092494e-09 6.59019491e-09 6.59019491e-09] [-6.59019491e-09 -6.59019491e-09 -1.36092494e-09] [ 6.59019491e-09 6.59019491e-09 -1.36092494e-09] [ 6.59019491e-09 -6.59019491e-09 1.36092494e-09] [-1.36092494e-09 -6.59019491e-09 -6.59019491e-09] [ 1.36092494e-09 6.59019491e-09 -6.59019491e-09] [ 1.36092494e-09 -6.59019491e-09 6.59019491e-09] [-6.59019491e-09 -1.36092494e-09 -6.59019491e-09] [ 6.59019491e-09 -1.36092494e-09 6.59019491e-09] [ 6.59019491e-09 1.36092494e-09 -6.59019491e-09] [-6.59019491e-09 -6.59019491e-09 1.36092494e-09] [ 6.59019491e-09 6.59019491e-09 1.36092494e-09] [-6.59019491e-09 6.59019491e-09 -1.36092494e-09] [-6.59019491e-09 -1.36092494e-09 6.59019491e-09] [ 6.59019491e-09 1.36092494e-09 6.59019491e-09] [-6.59019491e-09 1.36092494e-09 -6.59019491e-09] [-1.36092494e-09 -6.59019491e-09 6.59019491e-09] [-1.36092494e-09 6.59019491e-09 -6.59019491e-09] [ 1.36092494e-09 6.59019491e-09 6.59019491e-09] [-6.59019491e-09 -6.59019491e-09 1.36092494e-09] [-6.59019491e-09 6.59019491e-09 -1.36092494e-09] [-1.36092494e-09 -6.59019491e-09 6.59019491e-09] [-1.36092494e-09 6.59019491e-09 -6.59019491e-09] [-6.59019491e-09 1.36092494e-09 -6.59019491e-09] [-6.59019491e-09 -1.36092494e-09 6.59019491e-09] [ 6.59019491e-09 6.59019491e-09 -1.36092494e-09] [ 6.59019491e-09 -6.59019491e-09 1.36092494e-09] [ 6.59019491e-09 1.36092494e-09 -6.59019491e-09] [ 6.59019491e-09 -1.36092494e-09 6.59019491e-09] [ 1.36092494e-09 6.59019491e-09 -6.59019491e-09] [ 1.36092494e-09 -6.59019491e-09 6.59019491e-09] [-6.59019491e-09 -6.59019491e-09 -1.36092494e-09] [-6.59019491e-09 6.59019491e-09 1.36092494e-09] [-1.36092494e-09 -6.59019491e-09 -6.59019491e-09] [-1.36092494e-09 6.59019491e-09 6.59019491e-09] [-6.59019491e-09 -1.36092494e-09 -6.59019491e-09] [-6.59019491e-09 1.36092494e-09 6.59019491e-09] [ 6.59019491e-09 6.59019491e-09 1.36092494e-09] [ 6.59019491e-09 -6.59019491e-09 -1.36092494e-09] [ 6.59019491e-09 -1.36092494e-09 -6.59019491e-09] [ 6.59019491e-09 1.36092494e-09 6.59019491e-09] [ 1.36092494e-09 -6.59019491e-09 -6.59019491e-09] [ 1.36092494e-09 6.59019491e-09 6.59019491e-09] [ 6.59019491e-09 -6.59019491e-09 -1.36092494e-09] [ 1.36092494e-09 -6.59019491e-09 -6.59019491e-09] [ 6.59019491e-09 -1.36092494e-09 -6.59019491e-09] [-6.59019491e-09 6.59019491e-09 1.36092494e-09] [-6.59019491e-09 1.36092494e-09 6.59019491e-09] [-1.36092494e-09 6.59019491e-09 6.59019491e-09] [-6.59019491e-09 -6.59019491e-09 -1.36092494e-09] [-1.36092494e-09 -6.59019491e-09 -6.59019491e-09] [-6.59019491e-09 -1.36092494e-09 -6.59019491e-09] [ 6.59019491e-09 6.59019491e-09 1.36092494e-09] [ 6.59019491e-09 1.36092494e-09 6.59019491e-09] [ 1.36092494e-09 6.59019491e-09 6.59019491e-09]] stress = [-1.09279993e-10 -1.09279993e-10 -1.09279993e-10 1.30322872e-29 8.72551685e-35 -8.49381116e-53] energy per atom = -4.787613611922634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0