element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP36_195_fgj_j Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7937', '0.25171382', '0.8348306', '0.73830109', '0.31664947', '0.91585092', '0.91632913', '0.33630538', '0.85559327'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25171382 0. 0. ] [0.8348306 0. 0.5 ] [0.73830109 0.31664947 0.91585092] [0.91632913 0.33630538 0.85559327]] spacegroup = 195 cell = [[8.7937, 0, 0], [0, 8.7937, 0], [0, 0, 8.7937]] ========================================= Step Time Energy fmax BFGS: 0 15:04:34 -192.686787 22.4641 BFGS: 1 15:04:34 -213.566726 18.0338 BFGS: 2 15:04:34 -226.221536 14.2375 BFGS: 3 15:04:34 -236.881743 15.8199 BFGS: 4 15:04:34 -245.007182 9.5483 BFGS: 5 15:04:34 -250.965880 7.4051 BFGS: 6 15:04:34 -254.963257 5.3165 BFGS: 7 15:04:34 -258.148620 4.4149 BFGS: 8 15:04:34 -260.441491 3.6130 BFGS: 9 15:04:34 -262.404423 3.8984 BFGS: 10 15:04:34 -264.206962 4.2908 BFGS: 11 15:04:34 -265.940390 4.6154 BFGS: 12 15:04:34 -267.660600 4.9018 BFGS: 13 15:04:34 -269.395108 5.1659 BFGS: 14 15:04:34 -271.145001 5.4159 BFGS: 15 15:04:34 -272.901515 5.6489 BFGS: 16 15:04:34 -274.660211 5.8588 BFGS: 17 15:04:34 -276.416871 6.0590 BFGS: 18 15:04:34 -278.176081 6.2353 BFGS: 19 15:04:34 -279.929051 6.3447 BFGS: 20 15:04:34 -281.764079 7.8283 BFGS: 21 15:04:34 -284.201861 9.1047 BFGS: 22 15:04:34 -287.141420 9.7716 BFGS: 23 15:04:34 -290.769177 11.3494 BFGS: 24 15:04:34 -295.330810 14.8413 BFGS: 25 15:04:34 -301.050229 18.8351 BFGS: 26 15:04:34 -307.945188 22.2561 BFGS: 27 15:04:34 -315.454868 22.1692 BFGS: 28 15:04:34 -321.567331 11.1483 BFGS: 29 15:04:34 -321.204521 29.7670 BFGS: 30 15:04:34 -323.721735 10.3847 BFGS: 31 15:04:34 -324.852750 10.5771 BFGS: 32 15:04:34 -326.659247 10.8023 BFGS: 33 15:04:34 -328.716014 11.0215 BFGS: 34 15:04:34 -331.223078 11.2498 BFGS: 35 15:04:34 -334.004533 11.4522 BFGS: 36 15:04:34 -337.177348 11.6175 BFGS: 37 15:04:34 -340.918192 11.7390 BFGS: 38 15:04:34 -345.233936 11.8191 BFGS: 39 15:04:34 -349.463340 11.8911 BFGS: 40 15:04:35 -351.810246 12.3785 BFGS: 41 15:04:35 -353.275588 12.9166 BFGS: 42 15:04:35 -354.689202 13.3165 BFGS: 43 15:04:35 -356.107057 13.6360 BFGS: 44 15:04:35 -357.523243 13.9435 BFGS: 45 15:04:35 -358.937977 14.2350 BFGS: 46 15:04:35 -360.349194 14.5125 BFGS: 47 15:04:35 -361.755722 14.7788 BFGS: 48 15:04:35 -363.155743 15.0287 BFGS: 49 15:04:35 -364.547990 15.2648 BFGS: 50 15:04:35 -365.930854 15.4875 BFGS: 51 15:04:35 -367.303639 15.6949 BFGS: 52 15:04:35 -368.664284 15.8925 BFGS: 53 15:04:35 -370.012839 16.0801 BFGS: 54 15:04:35 -371.347549 16.2540 BFGS: 55 15:04:35 -372.668396 16.4179 BFGS: 56 15:04:35 -373.975387 16.5715 BFGS: 57 15:04:35 -375.268295 16.7179 BFGS: 58 15:04:35 -376.548119 16.8587 BFGS: 59 15:04:35 -377.815386 16.9941 BFGS: 60 15:04:35 -379.071063 17.1227 BFGS: 61 15:04:35 -380.316643 17.2456 BFGS: 62 15:04:35 -381.553322 17.3649 BFGS: 63 15:04:35 -382.782459 17.4815 BFGS: 64 15:04:35 -384.005639 17.5959 BFGS: 65 15:04:35 -385.224495 17.7087 BFGS: 66 15:04:35 -386.440662 17.8200 BFGS: 67 15:04:35 -387.656200 17.9302 BFGS: 68 15:04:35 -388.872373 18.0401 BFGS: 69 15:04:35 -390.090553 18.1485 BFGS: 70 15:04:35 -391.330009 18.2456 BFGS: 71 15:04:35 -392.612708 18.3419 BFGS: 72 15:04:35 -393.963086 18.4288 BFGS: 73 15:04:35 -395.392135 18.4861 BFGS: 74 15:04:35 -396.895864 18.5100 BFGS: 75 15:04:35 -398.477727 18.4916 BFGS: 76 15:04:35 -400.138880 18.4315 BFGS: 77 15:04:35 -401.883071 18.3305 BFGS: 78 15:04:35 -403.715847 18.1907 BFGS: 79 15:04:36 -405.645775 18.0108 BFGS: 80 15:04:36 -407.675213 17.7959 BFGS: 81 15:04:36 -409.812209 17.5473 BFGS: 82 15:04:36 -412.065760 17.2683 BFGS: 83 15:04:36 -414.444951 16.9598 BFGS: 84 15:04:36 -416.961067 16.6254 BFGS: 85 15:04:36 -419.627731 16.2661 BFGS: 86 15:04:36 -422.459839 15.8896 BFGS: 87 15:04:36 -425.473822 15.4906 BFGS: 88 15:04:36 -428.686842 15.0798 BFGS: 89 15:04:36 -432.134313 14.6541 BFGS: 90 15:04:36 -435.842856 14.2221 BFGS: 91 15:04:37 -439.847589 13.7858 BFGS: 92 15:04:37 -444.195058 13.3486 BFGS: 93 15:04:37 -448.933727 12.9189 BFGS: 94 15:04:37 -454.125328 12.5065 BFGS: 95 15:04:37 -459.842227 12.1212 BFGS: 96 15:04:37 -466.162734 11.7698 BFGS: 97 15:04:37 -473.172136 12.3223 BFGS: 98 15:04:37 -480.980679 13.4258 BFGS: 99 15:04:37 -489.703646 14.5143 BFGS: 100 15:04:37 -499.466382 15.4760 BFGS: 101 15:04:37 -510.469291 16.2828 BFGS: 102 15:04:37 -520.708304 16.9849 BFGS: 103 15:04:37 -526.029741 17.4095 BFGS: 104 15:04:37 -536.063065 18.1577 BFGS: 105 15:04:37 -546.784076 18.4362 BFGS: 106 15:04:37 -557.543925 18.4064 BFGS: 107 15:04:37 -567.705901 17.6895 BFGS: 108 15:04:37 -577.148718 16.3222 BFGS: 109 15:04:38 -585.663140 16.9431 BFGS: 110 15:04:38 -590.362108 17.4471 BFGS: 111 15:04:38 -593.799875 17.4411 BFGS: 112 15:04:38 -596.036959 17.7850 BFGS: 113 15:04:38 -598.257729 17.5531 BFGS: 114 15:04:38 -600.025039 17.7416 BFGS: 115 15:04:38 -601.845377 17.5488 BFGS: 116 15:04:38 -603.536627 17.4384 BFGS: 117 15:04:38 -605.236097 17.1821 BFGS: 118 15:04:38 -606.909774 16.8937 BFGS: 119 15:04:38 -608.591337 16.5365 BFGS: 120 15:04:38 -610.273242 16.1446 BFGS: 121 15:04:38 -611.959715 15.7220 BFGS: 122 15:04:39 -613.656367 15.2791 BFGS: 123 15:04:39 -615.363543 14.8216 BFGS: 124 15:04:39 -617.081054 14.3581 BFGS: 125 15:04:39 -618.810011 13.8986 BFGS: 126 15:04:39 -620.551055 13.4485 BFGS: 127 15:04:39 -622.299919 13.0115 BFGS: 128 15:04:39 -624.063133 12.5914 BFGS: 129 15:04:39 -625.828204 12.1993 BFGS: 130 15:04:39 -627.612595 11.8319 BFGS: 131 15:04:39 -629.394494 11.5030 BFGS: 132 15:04:39 -631.198526 11.3316 BFGS: 133 15:04:39 -633.008276 11.3161 BFGS: 134 15:04:39 -634.833341 11.3035 BFGS: 135 15:04:40 -636.666566 11.2953 BFGS: 136 15:04:40 -638.506073 11.2902 BFGS: 137 15:04:40 -640.362984 11.2844 BFGS: 138 15:04:40 -642.221890 11.2865 BFGS: 139 15:04:40 -644.105891 11.2805 BFGS: 140 15:04:40 -645.986558 11.2929 BFGS: 141 15:04:40 -647.894803 11.2915 BFGS: 142 15:04:40 -649.792325 11.3137 BFGS: 143 15:04:40 -651.731419 11.3164 BFGS: 144 15:04:40 -653.652264 11.3464 BFGS: 145 15:04:40 -655.616336 11.5238 BFGS: 146 15:04:40 -657.563871 11.8318 BFGS: 147 15:04:40 -659.556119 12.1788 BFGS: 148 15:04:40 -661.533812 12.5404 BFGS: 149 15:04:41 -663.552838 12.9269 BFGS: 150 15:04:41 -665.563214 13.3230 BFGS: 151 15:04:41 -667.610908 13.7388 BFGS: 152 15:04:41 -669.653056 14.1587 BFGS: 153 15:04:41 -671.732310 14.5914 BFGS: 154 15:04:41 -673.804722 15.0231 BFGS: 155 15:04:41 -675.917590 15.4593 BFGS: 156 15:04:41 -678.017811 15.8919 BFGS: 157 15:04:41 -680.155868 16.3240 BFGS: 158 15:04:41 -682.282590 16.7458 BFGS: 159 15:04:41 -684.439741 17.1594 BFGS: 160 15:04:41 -686.583764 17.5594 BFGS: 161 15:04:41 -688.749510 17.9462 BFGS: 162 15:04:41 -690.893385 18.3150 BFGS: 163 15:04:41 -693.045226 18.6591 BFGS: 164 15:04:42 -695.166439 18.9839 BFGS: 165 15:04:42 -697.281653 19.2810 BFGS: 166 15:04:42 -699.347451 19.5462 BFGS: 167 15:04:42 -701.399199 19.7712 BFGS: 168 15:04:42 -703.381237 19.9688 BFGS: 169 15:04:42 -705.339523 20.1107 BFGS: 170 15:04:42 -707.216607 20.2198 BFGS: 171 15:04:42 -709.078823 20.2525 BFGS: 172 15:04:42 -710.832566 20.2595 BFGS: 173 15:04:42 -712.596984 20.1509 BFGS: 174 15:04:42 -714.223180 20.0385 BFGS: 175 15:04:42 -715.896213 19.7455 BFGS: 176 15:04:42 -717.388865 19.4987 BFGS: 177 15:04:42 -718.955988 18.9944 BFGS: 178 15:04:43 -720.329895 18.5658 BFGS: 179 15:04:43 -721.751390 17.8579 BFGS: 180 15:04:43 -723.011672 17.1894 BFGS: 181 15:04:43 -724.273324 16.2557 BFGS: 182 15:04:43 -725.396992 15.3074 BFGS: 183 15:04:43 -726.478119 14.0910 BFGS: 184 15:04:43 -727.406670 12.8093 BFGS: 185 15:04:43 -728.216587 11.1496 BFGS: 186 15:04:43 -728.618706 10.2269 BFGS: 187 15:04:43 -728.905824 10.2229 BFGS: 188 15:04:43 -729.357699 10.6013 BFGS: 189 15:04:43 -729.644283 10.8641 BFGS: 190 15:04:43 -729.874698 11.2030 BFGS: 191 15:04:43 -730.050212 11.3793 BFGS: 192 15:04:44 -730.259710 11.5843 BFGS: 193 15:04:44 -730.650011 11.7687 BFGS: 194 15:04:44 -731.174692 11.9333 BFGS: 195 15:04:44 -731.872811 11.6448 BFGS: 196 15:04:44 -732.534897 11.1223 BFGS: 197 15:04:44 -733.365070 10.2993 BFGS: 198 15:04:44 -734.406417 9.2819 BFGS: 199 15:04:44 -735.722044 7.9775 BFGS: 200 15:04:44 -737.333169 7.0452 BFGS: 201 15:04:44 -739.255100 4.6804 BFGS: 202 15:04:44 -740.213777 3.4196 BFGS: 203 15:04:44 -740.515272 2.2513 BFGS: 204 15:04:44 -740.690955 1.2842 BFGS: 205 15:04:45 -740.721575 1.1536 BFGS: 206 15:04:45 -740.740585 0.7349 BFGS: 207 15:04:45 -740.753505 0.2227 BFGS: 208 15:04:45 -740.755287 0.0361 BFGS: 209 15:04:45 -740.755353 0.0075 BFGS: 210 15:04:45 -740.755355 0.0009 BFGS: 211 15:04:45 -740.755355 0.0001 BFGS: 212 15:04:45 -740.755355 0.0000 BFGS: 213 15:04:46 -740.755355 0.0000 BFGS: 214 15:04:46 -740.755355 0.0000 BFGS: 215 15:04:46 -740.755355 0.0000 BFGS: 216 15:04:46 -740.755355 0.0000 Minimization converged after 216 steps. Maximum force component: 3.2022918076650194e-09 eV/Angstrom Maximum stress component: 3.0174247900485494e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.35327435e-01 0.00000000e+00 1.94018550e-33] [8.64672565e-01 3.09384829e-33 1.79479866e-33] [1.96000361e-33 1.35327435e-01 0.00000000e+00] [1.39629823e-33 8.64672565e-01 3.10669056e-33] [0.00000000e+00 2.11186131e-33 1.35327435e-01] [3.10274090e-33 1.40031058e-33 8.64672565e-01] [8.63284741e-01 0.00000000e+00 5.00000000e-01] [1.36715259e-01 5.13945724e-35 5.00000000e-01] [5.00000000e-01 8.63284741e-01 5.53266084e-35] [5.00000000e-01 1.36715259e-01 4.21855535e-35] [0.00000000e+00 5.00000000e-01 8.63284741e-01] [9.84961410e-35 5.00000000e-01 1.36715259e-01] [9.04654470e-01 4.01993126e-01 1.62314606e-13] [9.53455304e-02 5.98006874e-01 1.62314606e-13] [9.53455304e-02 4.01993126e-01 1.00000000e+00] [9.04654470e-01 5.98006874e-01 1.00000000e+00] [1.62314606e-13 9.04654470e-01 4.01993126e-01] [1.62314606e-13 9.53455304e-02 5.98006874e-01] [1.00000000e+00 9.53455304e-02 4.01993126e-01] [1.00000000e+00 9.04654470e-01 5.98006874e-01] [4.01993126e-01 1.62314606e-13 9.04654470e-01] [5.98006874e-01 1.62314606e-13 9.53455304e-02] [4.01993126e-01 1.00000000e+00 9.53455304e-02] [5.98006874e-01 1.00000000e+00 9.04654470e-01] [1.76636483e-12 2.59598591e-01 7.88491814e-01] [1.00000000e+00 7.40401409e-01 7.88491814e-01] [1.00000000e+00 2.59598591e-01 2.11508186e-01] [1.76636483e-12 7.40401409e-01 2.11508186e-01] [7.88491814e-01 1.76636483e-12 2.59598591e-01] [7.88491814e-01 1.00000000e+00 7.40401409e-01] [2.11508186e-01 1.00000000e+00 2.59598591e-01] [2.11508186e-01 1.76636483e-12 7.40401409e-01] [2.59598591e-01 7.88491814e-01 1.76636483e-12] [7.40401409e-01 7.88491814e-01 1.00000000e+00] [2.59598591e-01 2.11508186e-01 1.00000000e+00] [7.40401409e-01 2.11508186e-01 1.76636483e-12]] cellpar = Cell([6.724604790353105, 6.724604790353105, 6.724604790353105]) forces = [[-2.62617669e-09 -5.65842968e-29 0.00000000e+00] [ 2.62617669e-09 -5.65842968e-29 0.00000000e+00] [ 0.00000000e+00 -2.62617669e-09 -5.65842968e-29] [ 0.00000000e+00 2.62617669e-09 -5.65842968e-29] [-5.65842968e-29 0.00000000e+00 -2.62617669e-09] [-5.65842968e-29 0.00000000e+00 2.62617669e-09] [-3.20229181e-09 7.07303710e-30 5.65842968e-29] [ 3.20229181e-09 7.07303710e-30 5.65842968e-29] [ 5.65842968e-29 -3.20229181e-09 7.07303710e-30] [ 5.65842968e-29 3.20229181e-09 7.07303710e-30] [ 7.07303710e-30 5.65842968e-29 -3.20229181e-09] [ 7.07303710e-30 5.65842968e-29 3.20229181e-09] [ 5.29531902e-11 -1.41399957e-09 -7.00982902e-10] [-5.29531902e-11 1.41399957e-09 -7.00982902e-10] [-5.29531902e-11 -1.41399957e-09 7.00982902e-10] [ 5.29531902e-11 1.41399957e-09 7.00982902e-10] [-7.00982902e-10 5.29531902e-11 -1.41399957e-09] [-7.00982902e-10 -5.29531902e-11 1.41399957e-09] [ 7.00982902e-10 -5.29531902e-11 -1.41399957e-09] [ 7.00982902e-10 5.29531902e-11 1.41399957e-09] [-1.41399957e-09 -7.00982902e-10 5.29531902e-11] [ 1.41399957e-09 -7.00982902e-10 -5.29531902e-11] [-1.41399957e-09 7.00982902e-10 -5.29531902e-11] [ 1.41399957e-09 7.00982902e-10 5.29531902e-11] [-1.17985307e-09 -5.43495927e-10 -4.97493279e-10] [ 1.17985307e-09 5.43495927e-10 -4.97493279e-10] [ 1.17985307e-09 -5.43495927e-10 4.97493279e-10] [-1.17985307e-09 5.43495927e-10 4.97493279e-10] [-4.97493279e-10 -1.17985307e-09 -5.43495927e-10] [-4.97493279e-10 1.17985307e-09 5.43495927e-10] [ 4.97493279e-10 1.17985307e-09 -5.43495927e-10] [ 4.97493279e-10 -1.17985307e-09 5.43495927e-10] [-5.43495927e-10 -4.97493279e-10 -1.17985307e-09] [ 5.43495927e-10 -4.97493279e-10 1.17985307e-09] [-5.43495927e-10 4.97493279e-10 1.17985307e-09] [ 5.43495927e-10 4.97493279e-10 -1.17985307e-09]] stress = [-3.01742479e-11 -3.01742479e-11 -3.01742479e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -20.57653763115742 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_cP36_195_fgj_j, while relaxed is A2B_cP36_200_efj_j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.