element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:46:49 -341.155817 2.412769 BFGS: 1 15:46:50 -341.528252 2.400787 BFGS: 2 15:46:52 -342.692836 2.399922 BFGS: 3 15:46:53 -343.434352 2.392279 BFGS: 4 15:46:54 -344.022074 2.376355 BFGS: 5 15:46:56 -344.468286 2.356920 BFGS: 6 15:46:58 -345.195205 2.355831 BFGS: 7 15:46:59 -345.611099 2.335017 BFGS: 8 15:47:00 -346.009165 2.314033 BFGS: 9 15:47:02 -346.391604 2.292916 BFGS: 10 15:47:03 -346.760276 2.271699 BFGS: 11 15:47:04 -347.116772 2.250406 BFGS: 12 15:47:06 -347.462463 2.229059 BFGS: 13 15:47:08 -347.798533 2.207676 BFGS: 14 15:47:09 -348.126013 2.186272 BFGS: 15 15:47:09 -348.445803 2.164858 BFGS: 16 15:47:10 -348.758688 2.143444 BFGS: 17 15:47:12 -349.466899 2.151944 BFGS: 18 15:47:13 -349.771300 2.130308 BFGS: 19 15:47:14 -350.070215 2.108808 BFGS: 20 15:47:15 -350.364241 2.087408 BFGS: 21 15:47:16 -351.488982 2.120528 BFGS: 22 15:47:17 -351.774847 2.101466 BFGS: 23 15:47:18 -352.472339 2.081087 BFGS: 24 15:47:20 -352.735291 2.062449 BFGS: 25 15:47:22 -352.982249 2.044057 BFGS: 26 15:47:23 -353.209872 2.025935 BFGS: 27 15:47:24 -353.422530 2.007901 BFGS: 28 15:47:24 -353.630305 1.989873 BFGS: 29 15:47:24 -353.828418 1.972341 BFGS: 30 15:47:25 -354.021118 1.955351 BFGS: 31 15:47:26 -354.208999 1.939055 BFGS: 32 15:47:28 -354.393266 1.923522 BFGS: 33 15:47:30 -354.574944 1.908783 BFGS: 34 15:47:31 -354.754931 1.894837 BFGS: 35 15:47:31 -354.933991 1.881658 BFGS: 36 15:47:32 -355.112760 1.869204 BFGS: 37 15:47:33 -355.291755 1.857417 BFGS: 38 15:47:34 -355.471396 1.846236 BFGS: 39 15:47:35 -355.652023 1.835591 BFGS: 40 15:47:35 -355.833920 1.825413 BFGS: 41 15:47:35 -356.017326 1.815628 BFGS: 42 15:47:35 -356.202454 1.806167 BFGS: 43 15:47:35 -356.389494 1.796955 BFGS: 44 15:47:35 -356.578627 1.787922 BFGS: 45 15:47:36 -356.770027 1.778995 BFGS: 46 15:47:37 -357.367354 1.793331 BFGS: 47 15:47:37 -357.592001 1.782888 BFGS: 48 15:47:38 -357.813300 1.772263 BFGS: 49 15:47:38 -358.035265 1.761460 BFGS: 50 15:47:39 -358.259449 1.750384 BFGS: 51 15:47:39 -358.486728 1.738916 BFGS: 52 15:47:40 -358.717728 1.726929 BFGS: 53 15:47:40 -358.952973 1.714286 BFGS: 54 15:47:40 -359.192956 1.700837 BFGS: 55 15:47:40 -359.438161 1.686415 BFGS: 56 15:47:41 -359.689050 1.670824 BFGS: 57 15:47:41 -359.946043 1.653845 BFGS: 58 15:47:41 -360.209451 1.635229 BFGS: 59 15:47:41 -360.888024 1.635055 BFGS: 60 15:47:41 -361.160172 1.613754 BFGS: 61 15:47:41 -361.404290 1.593172 BFGS: 62 15:47:41 -361.625112 1.573174 BFGS: 63 15:47:41 -361.827398 1.553627 BFGS: 64 15:47:41 -362.015242 1.534436 BFGS: 65 15:47:41 -362.192093 1.515522 BFGS: 66 15:47:41 -362.360729 1.496815 BFGS: 67 15:47:41 -362.523288 1.478259 BFGS: 68 15:47:42 -362.681366 1.459801 BFGS: 69 15:47:42 -362.836139 1.441400 BFGS: 70 15:47:42 -362.988480 1.423019 BFGS: 71 15:47:42 -363.139044 1.404627 BFGS: 72 15:47:42 -363.288336 1.386197 BFGS: 73 15:47:42 -363.436753 1.367706 BFGS: 74 15:47:42 -363.584615 1.349132 BFGS: 75 15:47:42 -363.732184 1.330457 BFGS: 76 15:47:42 -363.879683 1.311661 BFGS: 77 15:47:42 -364.027298 1.292727 BFGS: 78 15:47:42 -364.175191 1.273637 BFGS: 79 15:47:43 -364.323500 1.254376 BFGS: 80 15:47:43 -364.836071 1.239235 BFGS: 81 15:47:43 -365.008106 1.214096 BFGS: 82 15:47:44 -365.907944 1.182829 BFGS: 83 15:47:44 -365.692908 1.153047 BFGS: 84 15:47:44 -366.231640 1.137319 BFGS: 85 15:47:45 -367.125819 1.152722 BFGS: 86 15:47:45 -367.300615 1.137677 BFGS: 87 15:47:46 -367.867093 1.148793 BFGS: 88 15:47:46 -368.456528 1.176073 BFGS: 89 15:47:46 -368.687105 1.156230 BFGS: 90 15:47:46 -368.907522 1.136493 BFGS: 91 15:47:47 -369.520062 1.151756 BFGS: 92 15:47:47 -369.732277 1.131540 BFGS: 93 15:47:47 -369.937531 1.110858 BFGS: 94 15:47:48 -370.136505 1.089644 BFGS: 95 15:47:48 -370.329719 1.067856 BFGS: 96 15:47:48 -370.517557 1.045469 BFGS: 97 15:47:49 -370.700292 1.022464 BFGS: 98 15:47:49 -370.878113 0.998837 BFGS: 99 15:47:50 -371.051135 0.974593 BFGS: 100 15:47:50 -371.218514 0.949882 BFGS: 101 15:47:51 -371.379407 0.924892 BFGS: 102 15:47:51 -371.534304 0.899622 BFGS: 103 15:47:51 -371.683719 0.874066 BFGS: 104 15:47:52 -371.828179 0.848216 BFGS: 105 15:47:52 -371.968224 0.822056 BFGS: 106 15:47:52 -372.104401 0.795567 BFGS: 107 15:47:52 -372.237257 0.768725 BFGS: 108 15:47:53 -372.367338 0.741501 BFGS: 109 15:47:53 -372.494520 0.718278 BFGS: 110 15:47:53 -372.617263 0.724916 BFGS: 111 15:47:53 -372.735686 0.724303 BFGS: 112 15:47:54 -372.849904 0.715340 BFGS: 113 15:47:54 -372.960011 0.696908 BFGS: 114 15:47:54 -373.066060 0.667866 BFGS: 115 15:47:54 -373.168038 0.627054 BFGS: 116 15:47:55 -373.265837 0.573303 BFGS: 117 15:47:55 -373.359222 0.509186 BFGS: 118 15:47:55 -373.447790 0.486587 BFGS: 119 15:47:55 -373.530915 0.464574 BFGS: 120 15:47:56 -373.607715 0.442828 BFGS: 121 15:47:56 -373.677050 0.420756 BFGS: 122 15:47:56 -373.737743 0.397376 BFGS: 123 15:47:56 -373.789303 0.371322 BFGS: 124 15:47:57 -373.615027 0.303720 BFGS: 125 15:47:57 -373.645004 0.323597 BFGS: 126 15:47:57 -373.667597 0.349458 BFGS: 127 15:47:57 -373.686331 0.360152 BFGS: 128 15:47:57 -373.499050 0.348989 BFGS: 129 15:47:57 -373.519773 0.313601 BFGS: 130 15:47:57 -373.544879 0.265500 BFGS: 131 15:47:57 -373.563163 0.201240 BFGS: 132 15:47:57 -373.783775 0.160303 BFGS: 133 15:47:58 -373.788195 0.148010 BFGS: 134 15:47:58 -373.803122 0.193516 BFGS: 135 15:47:58 -373.810322 0.216420 BFGS: 136 15:47:58 -373.605936 0.214790 BFGS: 137 15:47:58 -373.608288 0.200452 BFGS: 138 15:47:58 -373.613789 0.140970 BFGS: 139 15:47:59 -373.615771 0.116772 BFGS: 140 15:47:59 -373.618764 0.126293 BFGS: 141 15:47:59 -373.619921 0.135198 BFGS: 142 15:47:59 -373.621428 0.118251 BFGS: 143 15:48:00 -373.622769 0.091291 BFGS: 144 15:48:00 -373.624511 0.086602 BFGS: 145 15:48:00 -373.626429 0.080848 BFGS: 146 15:48:00 -373.628666 0.077011 BFGS: 147 15:48:00 -373.630573 0.072095 BFGS: 148 15:48:00 -373.631904 0.050695 BFGS: 149 15:48:01 -373.632775 0.038540 BFGS: 150 15:48:01 -373.633380 0.043089 BFGS: 151 15:48:01 -373.633680 0.024640 BFGS: 152 15:48:01 -373.633761 0.020348 BFGS: 153 15:48:01 -373.633783 0.019751 BFGS: 154 15:48:01 -373.633796 0.019053 BFGS: 155 15:48:01 -373.633805 0.018467 BFGS: 156 15:48:01 -373.633812 0.017865 BFGS: 157 15:48:01 -373.633816 0.017634 BFGS: 158 15:48:01 -373.633818 0.017507 BFGS: 159 15:48:01 -373.633819 0.017506 BFGS: 160 15:48:01 -373.633820 0.017517 BFGS: 161 15:48:01 -373.633821 0.017508 BFGS: 162 15:48:02 -373.633824 0.017421 BFGS: 163 15:48:02 -373.633831 0.018154 BFGS: 164 15:48:02 -373.633846 0.020371 BFGS: 165 15:48:02 -373.633875 0.022195 BFGS: 166 15:48:02 -373.633929 0.022573 BFGS: 167 15:48:02 -373.634019 0.020025 BFGS: 168 15:48:02 -373.634160 0.017843 BFGS: 169 15:48:02 -373.634358 0.023321 BFGS: 170 15:48:02 -373.634584 0.020554 BFGS: 171 15:48:02 -373.634762 0.011038 BFGS: 172 15:48:02 -373.634845 0.009611 BFGS: 173 15:48:02 -373.634871 0.011912 BFGS: 174 15:48:02 -373.634881 0.014624 BFGS: 175 15:48:02 -373.634887 0.016728 BFGS: 176 15:48:02 -373.634889 0.017595 BFGS: 177 15:48:02 -373.634891 0.018551 BFGS: 178 15:48:02 -373.634891 0.018577 BFGS: 179 15:48:02 -373.634893 0.018470 BFGS: 180 15:48:02 -373.634894 0.018235 BFGS: 181 15:48:03 -373.634900 0.017312 BFGS: 182 15:48:03 -373.634911 0.017318 BFGS: 183 15:48:03 -373.634938 0.021682 BFGS: 184 15:48:03 -373.634983 0.022572 BFGS: 185 15:48:03 -373.635031 0.015592 BFGS: 186 15:48:03 -373.635053 0.005183 BFGS: 187 15:48:03 -373.635057 0.000655 BFGS: 188 15:48:03 -373.635057 0.000076 BFGS: 189 15:48:03 -373.635057 0.000010 BFGS: 190 15:48:03 -373.635057 0.000001 BFGS: 191 15:48:03 -373.635057 0.000000 BFGS: 192 15:48:03 -373.635057 0.000000 BFGS: 193 15:48:03 -373.635057 0.000000 Minimization converged after 193 steps. Maximum force component: 8.245191480960035e-09 eV/Angstrom Maximum stress component: 1.505807995273802e-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'] basis = [[1.10898006e-34 0.00000000e+00 3.17171729e-01] [2.19281154e-34 2.58476288e-34 8.17171729e-01] [0.00000000e+00 0.00000000e+00 6.82828271e-01] [3.44341831e-34 0.00000000e+00 1.82828271e-01] [3.33333333e-01 6.66666667e-01 3.20529901e-01] [6.66666667e-01 3.33333333e-01 8.20529901e-01] [6.66666667e-01 3.33333333e-01 6.79470099e-01] [3.33333333e-01 6.66666667e-01 1.79470099e-01] [5.35129885e-01 7.02597702e-02 2.50000000e-01] [9.29740230e-01 4.64870115e-01 2.50000000e-01] [5.35129885e-01 4.64870115e-01 2.50000000e-01] [4.64870115e-01 9.29740230e-01 7.50000000e-01] [7.02597702e-02 5.35129885e-01 7.50000000e-01] [4.64870115e-01 5.35129885e-01 7.50000000e-01] [7.96340737e-01 5.92681475e-01 2.50000000e-01] [4.07318525e-01 2.03659263e-01 2.50000000e-01] [7.96340737e-01 2.03659263e-01 2.50000000e-01] [2.03659263e-01 4.07318525e-01 7.50000000e-01] [5.92681475e-01 7.96340737e-01 7.50000000e-01] [2.03659263e-01 7.96340737e-01 7.50000000e-01] [5.42330027e-01 8.46600546e-02 6.33532170e-01] [9.15339945e-01 4.57669973e-01 6.33532170e-01] [5.42330027e-01 4.57669973e-01 6.33532170e-01] [4.57669973e-01 9.15339945e-01 1.33532170e-01] [8.46600546e-02 5.42330027e-01 1.33532170e-01] [4.57669973e-01 5.42330027e-01 1.33532170e-01] [8.46600546e-02 5.42330027e-01 3.66467830e-01] [4.57669973e-01 9.15339945e-01 3.66467830e-01] [4.57669973e-01 5.42330027e-01 3.66467830e-01] [9.15339945e-01 4.57669973e-01 8.66467830e-01] [5.42330027e-01 8.46600546e-02 8.66467830e-01] [5.42330027e-01 4.57669973e-01 8.66467830e-01] [8.76284652e-01 7.52569304e-01 1.39704343e-01] [2.47430696e-01 1.23715348e-01 1.39704343e-01] [8.76284652e-01 1.23715348e-01 1.39704343e-01] [1.23715348e-01 2.47430696e-01 6.39704343e-01] [7.52569304e-01 8.76284652e-01 6.39704343e-01] [1.23715348e-01 8.76284652e-01 6.39704343e-01] [7.52569304e-01 8.76284652e-01 8.60295657e-01] [1.23715348e-01 2.47430696e-01 8.60295657e-01] [1.23715348e-01 8.76284652e-01 8.60295657e-01] [2.47430696e-01 1.23715348e-01 3.60295657e-01] [8.76284652e-01 7.52569304e-01 3.60295657e-01] [8.76284652e-01 1.23715348e-01 3.60295657e-01] [2.81648212e-01 9.52194239e-01 6.46267368e-02] [4.78057615e-02 3.29453973e-01 6.46267368e-02] [6.70546027e-01 7.18351788e-01 6.46267368e-02] [7.18351788e-01 4.78057615e-02 5.64626737e-01] [9.52194239e-01 6.70546027e-01 5.64626737e-01] [3.29453973e-01 2.81648212e-01 5.64626737e-01] [9.52194239e-01 2.81648212e-01 9.35373263e-01] [3.29453973e-01 4.78057615e-02 9.35373263e-01] [7.18351788e-01 6.70546027e-01 9.35373263e-01] [4.78057615e-02 7.18351788e-01 4.35373263e-01] [6.70546027e-01 9.52194239e-01 4.35373263e-01] [2.81648212e-01 3.29453973e-01 4.35373263e-01] [7.18351788e-01 4.78057615e-02 9.35373263e-01] [9.52194239e-01 6.70546027e-01 9.35373263e-01] [3.29453973e-01 2.81648212e-01 9.35373263e-01] [2.81648212e-01 9.52194239e-01 4.35373263e-01] [4.78057615e-02 3.29453973e-01 4.35373263e-01] [6.70546027e-01 7.18351788e-01 4.35373263e-01] [4.78057615e-02 7.18351788e-01 6.46267368e-02] [6.70546027e-01 9.52194239e-01 6.46267368e-02] [2.81648212e-01 3.29453973e-01 6.46267368e-02] [9.52194239e-01 2.81648212e-01 5.64626737e-01] [3.29453973e-01 4.78057615e-02 5.64626737e-01] [7.18351788e-01 6.70546027e-01 5.64626737e-01]] cellpar = Cell([[9.525548129733892, 4.6813087721157896e-17, -1.222213638565328e-37], [-4.762774064866946, 8.249366665320862, 1.7254437294451344e-36], [3.2462198977885468e-37, 1.4862251287359789e-36, 15.608096317600557]]) forces = [[-5.00955501e-30 4.33840190e-30 -6.52215202e-09] [ 9.73536570e-31 -1.68621480e-30 -6.52215202e-09] [ 2.09383745e-30 7.11769062e-31 6.52215202e-09] [-4.38336064e-30 5.42300238e-30 6.52215202e-09] [-7.82742971e-31 8.13450357e-31 8.24519148e-09] [ 1.09584016e-30 -8.13450357e-31 8.24519148e-09] [ 1.72203454e-30 -8.13450357e-31 -8.24519148e-09] [-1.56548594e-30 1.62690071e-30 -8.24519148e-09] [-4.15513766e-25 -1.22853677e-09 -2.47860766e-46] [ 1.06394405e-09 6.14268384e-10 1.10279022e-46] [-1.06394405e-09 6.14268384e-10 1.37581744e-46] [ 4.15513766e-25 1.22853677e-09 2.47860766e-46] [-1.06394405e-09 -6.14268384e-10 -1.10279022e-46] [ 1.06394405e-09 -6.14268384e-10 -1.37581744e-46] [-3.58265726e-25 -5.30277857e-09 -7.69538562e-31] [ 4.59234095e-09 2.65138929e-09 5.13025708e-31] [-4.59234095e-09 2.65138929e-09 -3.84769281e-31] [ 3.58265726e-25 5.30277857e-09 1.06985057e-45] [-4.59234095e-09 -2.65138929e-09 -4.76001413e-46] [ 4.59234095e-09 -2.65138929e-09 1.02605142e-30] [ 3.39956187e-25 3.48221334e-09 -1.71219011e-09] [-3.01568522e-09 -1.74110667e-09 -1.71219011e-09] [ 3.01568522e-09 -1.74110667e-09 -1.71219011e-09] [ 5.66093416e-25 -3.48221334e-09 -1.71219011e-09] [ 3.01568522e-09 1.74110667e-09 -1.71219011e-09] [-3.01568522e-09 1.74110667e-09 -1.71219011e-09] [ 3.01568522e-09 1.74110667e-09 1.71219011e-09] [-3.39956187e-25 -3.48221334e-09 1.71219011e-09] [-3.01568522e-09 1.74110667e-09 1.71219011e-09] [-3.01568522e-09 -1.74110667e-09 1.71219011e-09] [-5.66093416e-25 3.48221334e-09 1.71219011e-09] [ 3.01568522e-09 -1.74110667e-09 1.71219011e-09] [ 8.41859547e-26 -5.57838966e-10 1.84044256e-09] [ 4.83102716e-10 2.78919483e-10 1.84044256e-09] [-4.83102716e-10 2.78919483e-10 1.84044256e-09] [-2.26285427e-26 5.57838966e-10 1.84044256e-09] [-4.83102716e-10 -2.78919483e-10 1.84044256e-09] [ 4.83102716e-10 -2.78919483e-10 1.84044256e-09] [-4.83102716e-10 -2.78919483e-10 -1.84044256e-09] [-2.26285427e-26 5.57838966e-10 -1.84044256e-09] [ 4.83102716e-10 -2.78919483e-10 -1.84044256e-09] [ 4.83102716e-10 2.78919483e-10 -1.84044256e-09] [ 2.26285427e-26 -5.57838966e-10 -1.84044256e-09] [-4.83102716e-10 2.78919483e-10 -1.84044256e-09] [ 3.93237214e-09 1.14373031e-10 1.53169086e-09] [-2.06523602e-09 3.34834765e-09 1.53169086e-09] [-1.86713612e-09 -3.46272068e-09 1.53169086e-09] [-3.93237214e-09 -1.14373031e-10 1.53169086e-09] [ 2.06523602e-09 -3.34834765e-09 1.53169086e-09] [ 1.86713612e-09 3.46272068e-09 1.53169086e-09] [-1.86713612e-09 3.46272068e-09 -1.53169086e-09] [ 3.93237214e-09 -1.14373031e-10 -1.53169086e-09] [-2.06523602e-09 -3.34834765e-09 -1.53169086e-09] [ 1.86713612e-09 -3.46272068e-09 -1.53169086e-09] [-3.93237214e-09 1.14373031e-10 -1.53169086e-09] [ 2.06523602e-09 3.34834765e-09 -1.53169086e-09] [-3.93237214e-09 -1.14373031e-10 -1.53169086e-09] [ 2.06523602e-09 -3.34834765e-09 -1.53169086e-09] [ 1.86713612e-09 3.46272068e-09 -1.53169086e-09] [ 3.93237214e-09 1.14373031e-10 -1.53169086e-09] [-2.06523602e-09 3.34834765e-09 -1.53169086e-09] [-1.86713612e-09 -3.46272068e-09 -1.53169086e-09] [ 1.86713612e-09 -3.46272068e-09 1.53169086e-09] [-3.93237214e-09 1.14373031e-10 1.53169086e-09] [ 2.06523602e-09 3.34834765e-09 1.53169086e-09] [-1.86713612e-09 3.46272068e-09 1.53169086e-09] [ 3.93237214e-09 -1.14373031e-10 1.53169086e-09] [-2.06523602e-09 -3.34834765e-09 1.53169086e-09]] stress = [ 1.50580800e-10 1.50580800e-10 1.40900545e-11 -1.27640546e-33 1.32647946e-33 -8.69640700e-26] energy per atom = -5.494633190231393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0