element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_8e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.2475', '1.7269679', '1.0006071', '119.8123', '0.44175683', '0.64520378', '0.77053384', '0.47877662', '0.63024278', '0.42242432', '0.7374235', '0.53843772', '0.21882708', '0.76315106', '0.5385821', '0.78149727', '0.021854309', '0.63072066', '0.5767554', '0.058623696', '0.64519421', '0.22853374', '0.74998729', '0.75007316', '0.74882133', '0.25030205', '0.63087463', '0.99968214', '0.60758663', '0.64257015', '0.68036626', '0.89288348', '0.64255846', '0.31867663', '0.25679616', '0.59152769', '0.21696328', '0.24350934', '0.59171484', '0.782228'] Parameter values for parameter set 1: ['7.1884', '1.8616799', '1.158255', '117.4578', '0.76221936', '0.27423446', '0.70554927', '0.0070771222', '0.38226608', '0.25451781', '0.77110578', '0.3700638', '0.42357297', '0.41866296', '0.34883039', '0.44604467', '0.21676871', '0.38840228', '0.74774641', '0.72348784', '0.4681005', '0.67919019', '0.59796136', '0.40344336', '0.06524392', '0.2433188', '0.39123386', '0.092092399', '0.67302493', '0.3660272', '0.56372506', '0.34112115', '0.39683084', '0.95387154', '0.23639768', '0.41349573', '0.28337999', '0.78897628', '0.34491075', '0.24237612'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.55824317 0.35479622 0.32877701] [0.52122338 0.36975722 0.9436477 ] [0.2625765 0.46156228 0.48140358] [0.23684894 0.4614179 0.01834621] [0.97814569 0.36927934 0.55490109] [0.9413763 0.35480579 0.16991004] [0.25001271 0.24992684 0.99883404] [0.74969795 0.36912537 0.74938009] [0.39241337 0.35742985 0.07277963] [0.10711652 0.35744154 0.42579315] [0.74320384 0.40847231 0.96016712] [0.75649066 0.40828516 0.53871866]] spacegroup = 14 cell = [[7.2703, 0, 0], [0, 12.5162, 0], [-3.6395224915884, 0, 6.2724739651291]] ========================================= Step Time Energy fmax BFGS: 0 14:59:21 -73.609800 0.675836 BFGS: 1 14:59:21 -73.713112 0.572763 BFGS: 2 14:59:21 -73.930842 0.297528 BFGS: 3 14:59:21 -73.948360 0.273763 BFGS: 4 14:59:21 -73.999452 0.074842 BFGS: 5 14:59:21 -74.002590 0.071518 BFGS: 6 14:59:21 -74.005583 0.070944 BFGS: 7 14:59:21 -74.008785 0.069467 BFGS: 8 14:59:21 -74.012475 0.066063 BFGS: 9 14:59:21 -74.015139 0.063276 BFGS: 10 14:59:21 -74.017719 0.069398 BFGS: 11 14:59:21 -74.020677 0.078775 BFGS: 12 14:59:21 -74.023926 0.070352 BFGS: 13 14:59:21 -74.026656 0.062442 BFGS: 14 14:59:21 -74.028903 0.075032 BFGS: 15 14:59:21 -74.031207 0.076181 BFGS: 16 14:59:21 -74.033548 0.064169 BFGS: 17 14:59:21 -74.035338 0.048209 BFGS: 18 14:59:21 -74.036526 0.045695 BFGS: 19 14:59:21 -74.037691 0.045483 BFGS: 20 14:59:21 -74.039425 0.052484 BFGS: 21 14:59:21 -74.041524 0.048195 BFGS: 22 14:59:21 -74.043124 0.040789 BFGS: 23 14:59:21 -74.043975 0.030636 BFGS: 24 14:59:21 -74.044545 0.031372 BFGS: 25 14:59:22 -74.045142 0.032218 BFGS: 26 14:59:22 -74.045724 0.032304 BFGS: 27 14:59:22 -74.046191 0.031320 BFGS: 28 14:59:22 -74.046568 0.029729 BFGS: 29 14:59:22 -74.046946 0.027863 BFGS: 30 14:59:22 -74.047311 0.026135 BFGS: 31 14:59:22 -74.047579 0.025186 BFGS: 32 14:59:22 -74.047766 0.024958 BFGS: 33 14:59:22 -74.047957 0.024944 BFGS: 34 14:59:22 -74.048218 0.024707 BFGS: 35 14:59:22 -74.048519 0.023876 BFGS: 36 14:59:22 -74.048790 0.022627 BFGS: 37 14:59:23 -74.049050 0.021314 BFGS: 38 14:59:23 -74.049398 0.021309 BFGS: 39 14:59:23 -74.049874 0.023903 BFGS: 40 14:59:23 -74.050363 0.023405 BFGS: 41 14:59:23 -74.050711 0.022293 BFGS: 42 14:59:23 -74.050941 0.016873 BFGS: 43 14:59:23 -74.051192 0.015679 BFGS: 44 14:59:23 -74.051575 0.023192 BFGS: 45 14:59:23 -74.052064 0.027709 BFGS: 46 14:59:23 -74.052572 0.035794 BFGS: 47 14:59:23 -74.053046 0.036620 BFGS: 48 14:59:23 -74.053454 0.027565 BFGS: 49 14:59:23 -74.053707 0.013677 BFGS: 50 14:59:24 -74.053806 0.010020 BFGS: 51 14:59:24 -74.053838 0.009257 BFGS: 52 14:59:24 -74.053863 0.008780 BFGS: 53 14:59:24 -74.053900 0.008451 BFGS: 54 14:59:24 -74.053938 0.008587 BFGS: 55 14:59:25 -74.053964 0.009094 BFGS: 56 14:59:25 -74.053977 0.009529 BFGS: 57 14:59:25 -74.053989 0.009798 BFGS: 58 14:59:25 -74.054006 0.009899 BFGS: 59 14:59:25 -74.054029 0.009727 BFGS: 60 14:59:25 -74.054063 0.011370 BFGS: 61 14:59:25 -74.054115 0.013543 BFGS: 62 14:59:25 -74.054185 0.012382 BFGS: 63 14:59:26 -74.054249 0.007519 BFGS: 64 14:59:26 -74.054285 0.006363 BFGS: 65 14:59:26 -74.054302 0.006632 BFGS: 66 14:59:26 -74.054317 0.006849 BFGS: 67 14:59:26 -74.054345 0.006890 BFGS: 68 14:59:26 -74.054386 0.006402 BFGS: 69 14:59:26 -74.054431 0.006035 BFGS: 70 14:59:27 -74.054465 0.006771 BFGS: 71 14:59:27 -74.054491 0.007341 BFGS: 72 14:59:27 -74.054519 0.007157 BFGS: 73 14:59:27 -74.054550 0.006325 BFGS: 74 14:59:27 -74.054575 0.006636 BFGS: 75 14:59:27 -74.054587 0.005304 BFGS: 76 14:59:27 -74.054593 0.003608 BFGS: 77 14:59:27 -74.054597 0.003686 BFGS: 78 14:59:28 -74.054601 0.003802 BFGS: 79 14:59:28 -74.054604 0.003901 BFGS: 80 14:59:28 -74.054607 0.003961 BFGS: 81 14:59:28 -74.054612 0.003959 BFGS: 82 14:59:28 -74.054620 0.003838 BFGS: 83 14:59:28 -74.054629 0.003580 BFGS: 84 14:59:28 -74.054639 0.004087 BFGS: 85 14:59:29 -74.054648 0.003932 BFGS: 86 14:59:29 -74.054656 0.002797 BFGS: 87 14:59:29 -74.054661 0.002805 BFGS: 88 14:59:29 -74.054663 0.002880 BFGS: 89 14:59:29 -74.054664 0.002922 BFGS: 90 14:59:30 -74.054665 0.002940 BFGS: 91 14:59:30 -74.054667 0.002911 BFGS: 92 14:59:30 -74.054670 0.002783 BFGS: 93 14:59:30 -74.054674 0.002983 BFGS: 94 14:59:30 -74.054678 0.003521 BFGS: 95 14:59:30 -74.054683 0.003355 BFGS: 96 14:59:30 -74.054688 0.002432 BFGS: 97 14:59:30 -74.054693 0.001899 BFGS: 98 14:59:30 -74.054696 0.001521 BFGS: 99 14:59:31 -74.054697 0.001325 BFGS: 100 14:59:31 -74.054698 0.001345 BFGS: 101 14:59:31 -74.054699 0.001507 BFGS: 102 14:59:31 -74.054701 0.001853 BFGS: 103 14:59:31 -74.054705 0.001721 BFGS: 104 14:59:31 -74.054708 0.001531 BFGS: 105 14:59:31 -74.054709 0.001605 BFGS: 106 14:59:31 -74.054710 0.001475 BFGS: 107 14:59:32 -74.054710 0.001209 BFGS: 108 14:59:32 -74.054712 0.001026 BFGS: 109 14:59:32 -74.054713 0.001242 BFGS: 110 14:59:32 -74.054714 0.001210 BFGS: 111 14:59:32 -74.054714 0.000986 BFGS: 112 14:59:32 -74.054715 0.001026 BFGS: 113 14:59:32 -74.054716 0.000723 BFGS: 114 14:59:32 -74.054716 0.000728 BFGS: 115 14:59:32 -74.054716 0.000738 BFGS: 116 14:59:32 -74.054717 0.000645 BFGS: 117 14:59:32 -74.054717 0.000461 BFGS: 118 14:59:33 -74.054717 0.000504 BFGS: 119 14:59:33 -74.054717 0.000473 BFGS: 120 14:59:33 -74.054717 0.000406 BFGS: 121 14:59:33 -74.054717 0.000245 BFGS: 122 14:59:33 -74.054717 0.000138 BFGS: 123 14:59:33 -74.054717 0.000126 BFGS: 124 14:59:33 -74.054717 0.000121 BFGS: 125 14:59:33 -74.054717 0.000120 BFGS: 126 14:59:33 -74.054717 0.000118 BFGS: 127 14:59:33 -74.054717 0.000120 BFGS: 128 14:59:33 -74.054717 0.000123 BFGS: 129 14:59:33 -74.054717 0.000124 BFGS: 130 14:59:34 -74.054717 0.000123 BFGS: 131 14:59:34 -74.054717 0.000118 BFGS: 132 14:59:34 -74.054717 0.000113 BFGS: 133 14:59:34 -74.054717 0.000109 BFGS: 134 14:59:34 -74.054717 0.000109 BFGS: 135 14:59:34 -74.054717 0.000108 BFGS: 136 14:59:34 -74.054717 0.000117 BFGS: 137 14:59:34 -74.054717 0.000145 BFGS: 138 14:59:34 -74.054717 0.000145 BFGS: 139 14:59:34 -74.054717 0.000123 BFGS: 140 14:59:35 -74.054717 0.000097 BFGS: 141 14:59:35 -74.054717 0.000120 BFGS: 142 14:59:35 -74.054717 0.000125 BFGS: 143 14:59:35 -74.054717 0.000107 BFGS: 144 14:59:35 -74.054717 0.000078 BFGS: 145 14:59:35 -74.054717 0.000066 BFGS: 146 14:59:35 -74.054717 0.000055 BFGS: 147 14:59:35 -74.054717 0.000066 BFGS: 148 14:59:36 -74.054717 0.000079 BFGS: 149 14:59:36 -74.054717 0.000089 BFGS: 150 14:59:36 -74.054717 0.000081 BFGS: 151 14:59:36 -74.054717 0.000065 BFGS: 152 14:59:36 -74.054717 0.000066 BFGS: 153 14:59:36 -74.054717 0.000078 BFGS: 154 14:59:36 -74.054717 0.000075 BFGS: 155 14:59:36 -74.054717 0.000051 BFGS: 156 14:59:36 -74.054717 0.000042 BFGS: 157 14:59:36 -74.054717 0.000041 BFGS: 158 14:59:37 -74.054717 0.000038 BFGS: 159 14:59:37 -74.054717 0.000032 BFGS: 160 14:59:37 -74.054717 0.000038 BFGS: 161 14:59:37 -74.054717 0.000041 BFGS: 162 14:59:37 -74.054717 0.000032 BFGS: 163 14:59:37 -74.054717 0.000015 BFGS: 164 14:59:37 -74.054717 0.000006 BFGS: 165 14:59:37 -74.054717 0.000003 BFGS: 166 14:59:38 -74.054717 0.000002 BFGS: 167 14:59:38 -74.054717 0.000002 BFGS: 168 14:59:38 -74.054717 0.000003 BFGS: 169 14:59:38 -74.054717 0.000004 BFGS: 170 14:59:38 -74.054717 0.000004 BFGS: 171 14:59:38 -74.054717 0.000004 BFGS: 172 14:59:39 -74.054717 0.000005 BFGS: 173 14:59:39 -74.054717 0.000006 BFGS: 174 14:59:39 -74.054717 0.000007 BFGS: 175 14:59:39 -74.054717 0.000009 BFGS: 176 14:59:39 -74.054717 0.000011 BFGS: 177 14:59:39 -74.054717 0.000009 BFGS: 178 14:59:39 -74.054717 0.000005 BFGS: 179 14:59:39 -74.054717 0.000001 BFGS: 180 14:59:39 -74.054717 0.000000 BFGS: 181 14:59:39 -74.054717 0.000000 BFGS: 182 14:59:39 -74.054717 0.000000 BFGS: 183 14:59:39 -74.054717 0.000000 BFGS: 184 14:59:40 -74.054717 0.000000 BFGS: 185 14:59:40 -74.054717 0.000000 BFGS: 186 14:59:40 -74.054717 0.000000 BFGS: 187 14:59:40 -74.054717 0.000000 BFGS: 188 14:59:40 -74.054717 0.000000 BFGS: 189 14:59:40 -74.054717 0.000000 BFGS: 190 14:59:40 -74.054717 0.000000 BFGS: 191 14:59:40 -74.054717 0.000000 Minimization converged after 191 steps. Maximum force component: 7.53641774389485e-09 eV/Angstrom Maximum stress component: 4.562371946815758e-12 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.50937413e-01 3.59758045e-01 3.27768767e-01] [4.49062587e-01 8.59758045e-01 1.72231233e-01] [4.49062587e-01 6.40241955e-01 6.72231233e-01] [5.50937413e-01 1.40241955e-01 8.27768767e-01] [5.35329919e-01 3.66500261e-01 9.58456112e-01] [4.64670081e-01 8.66500261e-01 5.41543888e-01] [4.64670081e-01 6.33499739e-01 4.15438880e-02] [5.35329919e-01 1.33499739e-01 4.58456112e-01] [2.49958414e-01 4.63885875e-01 4.88030275e-01] [7.50041586e-01 9.63885875e-01 1.19697252e-02] [7.50041586e-01 5.36114125e-01 5.11969725e-01] [2.49958414e-01 3.61141249e-02 9.88030275e-01] [2.50041586e-01 4.63885875e-01 1.19697252e-02] [7.49958414e-01 9.63885875e-01 4.88030275e-01] [7.49958414e-01 5.36114125e-01 9.88030275e-01] [2.50041586e-01 3.61141249e-02 5.11969725e-01] [9.64670081e-01 3.66500261e-01 5.41543888e-01] [3.53299186e-02 8.66500261e-01 9.58456112e-01] [3.53299186e-02 6.33499739e-01 4.58456112e-01] [9.64670081e-01 1.33499739e-01 4.15438880e-02] [9.49062586e-01 3.59758045e-01 1.72231233e-01] [5.09374135e-02 8.59758045e-01 3.27768767e-01] [5.09374135e-02 6.40241955e-01 8.27768767e-01] [9.49062586e-01 1.40241955e-01 6.72231233e-01] [2.50000000e-01 2.50000000e-01 1.48625556e-11] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 1.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 3.75769240e-01 7.50000000e-01] [2.50000000e-01 8.75769240e-01 7.50000000e-01] [2.50000000e-01 6.24230760e-01 2.50000000e-01] [7.50000000e-01 1.24230760e-01 2.50000000e-01] [3.94555464e-01 3.58448874e-01 7.32423522e-02] [6.05444536e-01 8.58448874e-01 4.26757648e-01] [6.05444536e-01 6.41551126e-01 9.26757648e-01] [3.94555464e-01 1.41551126e-01 5.73242352e-01] [1.05444536e-01 3.58448874e-01 4.26757648e-01] [8.94555464e-01 8.58448874e-01 7.32423522e-02] [8.94555464e-01 6.41551126e-01 5.73242352e-01] [1.05444536e-01 1.41551126e-01 9.26757648e-01] [7.47175107e-01 4.08959344e-01 9.65789520e-01] [2.52824893e-01 9.08959344e-01 5.34210480e-01] [2.52824893e-01 5.91040656e-01 3.42104800e-02] [7.47175107e-01 9.10406558e-02 4.65789520e-01] [7.52824893e-01 4.08959344e-01 5.34210480e-01] [2.47175107e-01 9.08959344e-01 9.65789520e-01] [2.47175107e-01 5.91040656e-01 4.65789520e-01] [7.52824893e-01 9.10406557e-02 3.42104799e-02]] cellpar = Cell([[7.269940585546754, -1.6147096338227613e-20, 0.051830798850331164], [-3.150245454776059e-20, 12.524723591478454, 1.0180413164798314e-18], [-3.594592341411916, 5.179925072329671e-19, 6.199904631916684]]) forces = [[ 9.86715158e-10 9.24139488e-10 2.80799074e-09] [-9.86715158e-10 9.24139488e-10 -2.80799074e-09] [-9.86715158e-10 -9.24139488e-10 -2.80799074e-09] [ 9.86715158e-10 -9.24139488e-10 2.80799074e-09] [-4.04035573e-09 -1.52620953e-09 1.52301921e-10] [ 4.04035573e-09 -1.52620953e-09 -1.52301921e-10] [ 4.04035573e-09 1.52620953e-09 -1.52301921e-10] [-4.04035573e-09 1.52620953e-09 1.52301921e-10] [ 2.98061848e-10 -1.47745015e-09 6.44009299e-10] [-2.98061848e-10 -1.47745015e-09 -6.44009299e-10] [-2.98061848e-10 1.47745015e-09 -6.44009299e-10] [ 2.98061848e-10 1.47745015e-09 6.44009299e-10] [-4.12583567e-12 1.69200798e-09 7.07618125e-10] [ 4.12583567e-12 1.69200798e-09 -7.07618125e-10] [ 4.12583567e-12 -1.69200798e-09 -7.07618125e-10] [-4.12583567e-12 -1.69200798e-09 7.07618125e-10] [-4.31244263e-09 1.36537358e-09 3.20499920e-10] [ 4.31244263e-09 1.36537358e-09 -3.20499920e-10] [ 4.31244263e-09 -1.36537358e-09 -3.20499920e-10] [-4.31244263e-09 -1.36537358e-09 3.20499920e-10] [ 1.03472134e-09 -1.04710113e-09 2.97732886e-09] [-1.03472134e-09 -1.04710113e-09 -2.97732886e-09] [-1.03472134e-09 1.04710113e-09 -2.97732886e-09] [ 1.03472134e-09 1.04710113e-09 2.97732886e-09] [ 4.49785454e-10 -3.52443574e-10 -2.44244775e-10] [-4.49785454e-10 -3.52443574e-10 2.44244775e-10] [-4.49785454e-10 3.52443574e-10 2.44244775e-10] [ 4.49785454e-10 3.52443574e-10 -2.44244775e-10] [ 3.79541143e-09 -1.22842066e-10 -7.53641774e-09] [-3.79541143e-09 -1.22842066e-10 7.53641774e-09] [-3.79541143e-09 1.22842066e-10 7.53641774e-09] [ 3.79541143e-09 1.22842066e-10 -7.53641774e-09] [ 1.03897960e-09 7.12415855e-11 -2.47413596e-09] [-1.03897960e-09 7.12415855e-11 2.47413596e-09] [-1.03897960e-09 -7.12415855e-11 2.47413596e-09] [ 1.03897960e-09 -7.12415855e-11 -2.47413596e-09] [ 1.16582581e-09 -2.51744181e-11 -2.61616872e-09] [-1.16582581e-09 -2.51744181e-11 2.61616872e-09] [-1.16582581e-09 2.51744181e-11 2.61616872e-09] [ 1.16582581e-09 2.51744181e-11 -2.61616872e-09] [-1.72371729e-10 4.46153031e-09 3.84091407e-09] [ 1.72371729e-10 4.46153031e-09 -3.84091407e-09] [ 1.72371729e-10 -4.46153031e-09 -3.84091407e-09] [-1.72371729e-10 -4.46153031e-09 3.84091407e-09] [ 1.01975881e-10 -4.02036774e-09 3.64447305e-09] [-1.01975881e-10 -4.02036774e-09 -3.64447305e-09] [-1.01975881e-10 4.02036774e-09 -3.64447305e-09] [ 1.01975881e-10 4.02036774e-09 3.64447305e-09]] stress = [-4.56237195e-12 2.02348225e-13 -4.49398151e-12 -7.21010999e-34 -8.96966219e-13 -1.24378802e-32] energy per atom = -1.542806613750794 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.35112082 0.27423446 0.05667009] [0.4980415 0.38226608 0.75255931] [0.92395984 0.3700638 0.34753281] [0.52657362 0.34883039 0.97261829] [0.72127589 0.38840228 0.4690223 ] [0.36510746 0.4681005 0.04429765] [0.46747352 0.40344336 0.53271744] [0.059134 0.39123386 0.1512264 ] [0.54557481 0.3660272 0.10929987] [0.43337807 0.39683084 0.38724961] [0.6696377 0.41349573 0.95301769] [0.30422404 0.34491075 0.54660016]] spacegroup = 14 cell = [[8.1118, 0, 0], [0, 13.3825, 0], [-11.07985167906, 0, 6.5470215312024]] ========================================= Step Time Energy fmax BFGS: 0 14:59:48 -71.333940 1.011893 BFGS: 1 14:59:48 -71.485560 0.865487 BFGS: 2 14:59:48 -71.826084 0.425528 BFGS: 3 14:59:48 -71.919123 0.391167 BFGS: 4 14:59:48 -71.961407 0.327197 BFGS: 5 14:59:48 -72.079448 0.327248 BFGS: 6 14:59:48 -72.103296 0.282803 BFGS: 7 14:59:48 -72.153913 0.187701 BFGS: 8 14:59:48 -72.165470 0.172994 BFGS: 9 14:59:48 -72.187631 0.167259 BFGS: 10 14:59:48 -72.196890 0.165170 BFGS: 11 14:59:48 -72.206101 0.119315 BFGS: 12 14:59:48 -72.212161 0.113320 BFGS: 13 14:59:49 -72.221862 0.151049 BFGS: 14 14:59:49 -72.231734 0.166225 BFGS: 15 14:59:49 -72.244481 0.176275 BFGS: 16 14:59:49 -72.260092 0.156171 BFGS: 17 14:59:49 -72.277243 0.212393 BFGS: 18 14:59:49 -72.293479 0.217778 BFGS: 19 14:59:49 -72.305843 0.130015 BFGS: 20 14:59:49 -72.314055 0.113848 BFGS: 21 14:59:49 -72.322466 0.135411 BFGS: 22 14:59:49 -72.333770 0.220269 BFGS: 23 14:59:50 -72.346787 0.264962 BFGS: 24 14:59:50 -72.359791 0.235385 BFGS: 25 14:59:50 -72.371081 0.147333 BFGS: 26 14:59:50 -72.380444 0.119070 BFGS: 27 14:59:50 -72.388968 0.149253 BFGS: 28 14:59:50 -72.395682 0.140157 BFGS: 29 14:59:50 -72.401242 0.107323 BFGS: 30 14:59:50 -72.407012 0.101682 BFGS: 31 14:59:50 -72.412906 0.109130 BFGS: 32 14:59:50 -72.417039 0.119790 BFGS: 33 14:59:50 -72.421118 0.102983 BFGS: 34 14:59:51 -72.423550 0.085897 BFGS: 35 14:59:51 -72.426427 0.091457 BFGS: 36 14:59:51 -72.430142 0.112533 BFGS: 37 14:59:51 -72.435182 0.130638 BFGS: 38 14:59:51 -72.440457 0.128632 BFGS: 39 14:59:51 -72.445741 0.102651 BFGS: 40 14:59:52 -72.450911 0.092881 BFGS: 41 14:59:52 -72.455881 0.108313 BFGS: 42 14:59:52 -72.461475 0.126480 BFGS: 43 14:59:52 -72.466877 0.108729 BFGS: 44 14:59:52 -72.471186 0.090300 BFGS: 45 14:59:52 -72.474976 0.088595 BFGS: 46 14:59:53 -72.478383 0.092951 BFGS: 47 14:59:53 -72.481863 0.081398 BFGS: 48 14:59:53 -72.485697 0.076914 BFGS: 49 14:59:53 -72.489678 0.081528 BFGS: 50 14:59:53 -72.493591 0.092190 BFGS: 51 14:59:53 -72.497249 0.094146 BFGS: 52 14:59:53 -72.500400 0.080678 BFGS: 53 14:59:54 -72.503145 0.052883 BFGS: 54 14:59:54 -72.505646 0.059797 BFGS: 55 14:59:54 -72.507952 0.090251 BFGS: 56 14:59:54 -72.510640 0.100957 BFGS: 57 14:59:54 -72.515457 0.095636 BFGS: 58 14:59:54 -72.520582 0.092685 BFGS: 59 14:59:54 -72.525637 0.111936 BFGS: 60 14:59:55 -72.530922 0.106939 BFGS: 61 14:59:55 -72.536612 0.098562 BFGS: 62 14:59:55 -72.542344 0.094913 BFGS: 63 14:59:55 -72.546244 0.063804 BFGS: 64 14:59:56 -72.548165 0.056484 BFGS: 65 14:59:56 -72.549493 0.042066 BFGS: 66 14:59:56 -72.550914 0.047052 BFGS: 67 14:59:56 -72.552131 0.044082 BFGS: 68 14:59:56 -72.553377 0.043017 BFGS: 69 14:59:57 -72.554811 0.050607 BFGS: 70 14:59:57 -72.556846 0.064476 BFGS: 71 14:59:57 -72.559246 0.080704 BFGS: 72 14:59:57 -72.561256 0.067936 BFGS: 73 14:59:57 -72.562682 0.047426 BFGS: 74 14:59:58 -72.564046 0.046864 BFGS: 75 14:59:58 -72.565811 0.063941 BFGS: 76 14:59:58 -72.567872 0.065744 BFGS: 77 14:59:58 -72.569373 0.046060 BFGS: 78 14:59:59 -72.570195 0.037434 BFGS: 79 14:59:59 -72.570843 0.039153 BFGS: 80 14:59:59 -72.571638 0.044120 BFGS: 81 14:59:59 -72.572538 0.037970 BFGS: 82 14:59:59 -72.573437 0.040458 BFGS: 83 14:59:59 -72.574298 0.034879 BFGS: 84 14:59:59 -72.575184 0.039168 BFGS: 85 14:59:59 -72.576112 0.041080 BFGS: 86 14:59:59 -72.576822 0.027081 BFGS: 87 15:00:00 -72.577263 0.024881 BFGS: 88 15:00:00 -72.577646 0.023903 BFGS: 89 15:00:00 -72.578084 0.026196 BFGS: 90 15:00:01 -72.578529 0.022695 BFGS: 91 15:00:01 -72.578915 0.026324 BFGS: 92 15:00:01 -72.579265 0.025627 BFGS: 93 15:00:02 -72.579651 0.024225 BFGS: 94 15:00:02 -72.580048 0.024425 BFGS: 95 15:00:03 -72.580349 0.017656 BFGS: 96 15:00:03 -72.580560 0.017436 BFGS: 97 15:00:03 -72.580766 0.017665 BFGS: 98 15:00:04 -72.581011 0.020937 BFGS: 99 15:00:04 -72.581242 0.015068 BFGS: 100 15:00:04 -72.581391 0.012737 BFGS: 101 15:00:04 -72.581474 0.012917 BFGS: 102 15:00:05 -72.581546 0.012785 BFGS: 103 15:00:05 -72.581639 0.012306 BFGS: 104 15:00:05 -72.581748 0.020080 BFGS: 105 15:00:06 -72.581867 0.022569 BFGS: 106 15:00:06 -72.581979 0.017606 BFGS: 107 15:00:07 -72.582059 0.009143 BFGS: 108 15:00:07 -72.582099 0.008573 BFGS: 109 15:00:08 -72.582122 0.008065 BFGS: 110 15:00:08 -72.582144 0.007524 BFGS: 111 15:00:08 -72.582175 0.007673 BFGS: 112 15:00:08 -72.582207 0.007023 BFGS: 113 15:00:08 -72.582228 0.006406 BFGS: 114 15:00:09 -72.582243 0.006612 BFGS: 115 15:00:09 -72.582263 0.006923 BFGS: 116 15:00:09 -72.582302 0.009185 BFGS: 117 15:00:10 -72.582371 0.012775 BFGS: 118 15:00:10 -72.582457 0.011981 BFGS: 119 15:00:10 -72.582524 0.008779 BFGS: 120 15:00:11 -72.582559 0.006822 BFGS: 121 15:00:11 -72.582580 0.006787 BFGS: 122 15:00:11 -72.582602 0.006787 BFGS: 123 15:00:11 -72.582629 0.006878 BFGS: 124 15:00:11 -72.582661 0.008207 BFGS: 125 15:00:11 -72.582704 0.008959 BFGS: 126 15:00:12 -72.582755 0.008383 BFGS: 127 15:00:12 -72.582802 0.007660 BFGS: 128 15:00:12 -72.582837 0.007493 BFGS: 129 15:00:12 -72.582866 0.007177 BFGS: 130 15:00:12 -72.582909 0.007569 BFGS: 131 15:00:12 -72.582980 0.010662 BFGS: 132 15:00:12 -72.583065 0.010057 BFGS: 133 15:00:12 -72.583125 0.006629 BFGS: 134 15:00:12 -72.583156 0.005985 BFGS: 135 15:00:12 -72.583182 0.005682 BFGS: 136 15:00:13 -72.583218 0.007239 BFGS: 137 15:00:13 -72.583261 0.006754 BFGS: 138 15:00:13 -72.583292 0.005213 BFGS: 139 15:00:13 -72.583310 0.005288 BFGS: 140 15:00:13 -72.583326 0.005280 BFGS: 141 15:00:13 -72.583353 0.007478 BFGS: 142 15:00:13 -72.583394 0.008727 BFGS: 143 15:00:14 -72.583441 0.007844 BFGS: 144 15:00:14 -72.583480 0.007260 BFGS: 145 15:00:14 -72.583503 0.004550 BFGS: 146 15:00:14 -72.583515 0.002456 BFGS: 147 15:00:14 -72.583520 0.002320 BFGS: 148 15:00:15 -72.583523 0.002256 BFGS: 149 15:00:15 -72.583526 0.002136 BFGS: 150 15:00:15 -72.583531 0.002399 BFGS: 151 15:00:15 -72.583539 0.003030 BFGS: 152 15:00:15 -72.583546 0.002653 BFGS: 153 15:00:15 -72.583550 0.002147 BFGS: 154 15:00:15 -72.583552 0.001196 BFGS: 155 15:00:16 -72.583552 0.000844 BFGS: 156 15:00:16 -72.583553 0.000797 BFGS: 157 15:00:16 -72.583553 0.000765 BFGS: 158 15:00:16 -72.583553 0.000745 BFGS: 159 15:00:16 -72.583553 0.000715 BFGS: 160 15:00:16 -72.583553 0.000658 BFGS: 161 15:00:16 -72.583554 0.001074 BFGS: 162 15:00:16 -72.583555 0.001325 BFGS: 163 15:00:17 -72.583557 0.001075 BFGS: 164 15:00:17 -72.583557 0.000638 BFGS: 165 15:00:17 -72.583557 0.000611 BFGS: 166 15:00:17 -72.583558 0.000693 BFGS: 167 15:00:17 -72.583558 0.000883 BFGS: 168 15:00:17 -72.583559 0.001046 BFGS: 169 15:00:18 -72.583560 0.000904 BFGS: 170 15:00:18 -72.583560 0.000419 BFGS: 171 15:00:18 -72.583560 0.000225 BFGS: 172 15:00:18 -72.583560 0.000196 BFGS: 173 15:00:18 -72.583560 0.000185 BFGS: 174 15:00:18 -72.583561 0.000236 BFGS: 175 15:00:19 -72.583561 0.000380 BFGS: 176 15:00:19 -72.583561 0.000569 BFGS: 177 15:00:19 -72.583562 0.000704 BFGS: 178 15:00:19 -72.583563 0.000597 BFGS: 179 15:00:19 -72.583563 0.000258 BFGS: 180 15:00:20 -72.583563 0.000168 BFGS: 181 15:00:20 -72.583563 0.000163 BFGS: 182 15:00:20 -72.583563 0.000162 BFGS: 183 15:00:20 -72.583563 0.000160 BFGS: 184 15:00:20 -72.583563 0.000155 BFGS: 185 15:00:21 -72.583563 0.000144 BFGS: 186 15:00:21 -72.583563 0.000121 BFGS: 187 15:00:21 -72.583563 0.000078 BFGS: 188 15:00:21 -72.583563 0.000050 BFGS: 189 15:00:21 -72.583563 0.000024 BFGS: 190 15:00:22 -72.583563 0.000007 BFGS: 191 15:00:22 -72.583563 0.000001 BFGS: 192 15:00:22 -72.583563 0.000000 BFGS: 193 15:00:22 -72.583563 0.000000 Minimization converged after 193 steps. Maximum force component: 2.456412067898253e-09 eV/Angstrom Maximum stress component: 6.252328701443102e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33941403 0.26880263 0.05472247] [0.66058597 0.76880263 0.44527753] [0.66058597 0.73119737 0.94527753] [0.33941403 0.23119737 0.55472247] [0.49737831 0.39779881 0.75233466] [0.50262169 0.89779881 0.74766534] [0.50262169 0.60220119 0.24766534] [0.49737831 0.10220119 0.25233466] [0.8985843 0.38024723 0.34245159] [0.1014157 0.88024723 0.15754841] [0.1014157 0.61975277 0.65754841] [0.8985843 0.11975277 0.84245159] [0.55777354 0.35159905 0.99122686] [0.44222646 0.85159905 0.50877314] [0.44222646 0.64840095 0.00877314] [0.55777354 0.14840095 0.49122686] [0.77089883 0.36841288 0.51938307] [0.22910117 0.86841288 0.98061693] [0.22910117 0.63158712 0.48061693] [0.77089883 0.13158712 0.01938307] [0.300011 0.46660408 0.00149304] [0.699989 0.96660408 0.49850696] [0.699989 0.53339592 0.99850696] [0.300011 0.03339592 0.50149304] [0.44348208 0.40813037 0.5218199 ] [0.55651792 0.90813037 0.9781801 ] [0.55651792 0.59186963 0.4781801 ] [0.44348208 0.09186963 0.0218199 ] [0.09457476 0.38354263 0.16343783] [0.90542524 0.88354263 0.33656217] [0.90542524 0.61645737 0.83656217] [0.09457476 0.11645737 0.66343783] [0.52137464 0.36517779 0.09617678] [0.47862536 0.86517779 0.40382322] [0.47862536 0.63482221 0.90382322] [0.52137464 0.13482221 0.59617678] [0.44794004 0.40175786 0.40222671] [0.55205996 0.90175786 0.09777329] [0.55205996 0.59824214 0.59777329] [0.44794004 0.09824214 0.90222671] [0.70289596 0.41229335 0.96892911] [0.29710404 0.91229335 0.53107089] [0.29710404 0.58770665 0.03107089] [0.70289596 0.08770665 0.46892911] [0.29344757 0.35289202 0.54487211] [0.70655243 0.85289202 0.95512789] [0.70655243 0.64710798 0.45512789] [0.29344757 0.14710798 0.04487211]] cellpar = Cell([[7.885097259762753, -2.9506185637076715e-18, -0.17077890162904785], [-4.790782303082206e-18, 12.859169501907378, 1.476627835736151e-17], [-10.906992519915768, 1.1216393246471353e-17, 6.598186275309195]]) forces = [[-1.48210535e-09 4.08089652e-10 -8.45716782e-10] [ 1.48210535e-09 4.08089652e-10 8.45716782e-10] [ 1.48210535e-09 -4.08089652e-10 8.45716782e-10] [-1.48210535e-09 -4.08089652e-10 -8.45716782e-10] [ 1.59092939e-10 -5.41093059e-10 -4.80424098e-10] [-1.59092939e-10 -5.41093059e-10 4.80424098e-10] [-1.59092939e-10 5.41093059e-10 4.80424098e-10] [ 1.59092939e-10 5.41093059e-10 -4.80424098e-10] [ 2.00722083e-10 4.20629697e-10 -4.17795147e-10] [-2.00722083e-10 4.20629697e-10 4.17795147e-10] [-2.00722083e-10 -4.20629697e-10 4.17795147e-10] [ 2.00722083e-10 -4.20629697e-10 -4.17795147e-10] [-1.07484682e-09 -1.42951824e-10 -8.93992764e-10] [ 1.07484682e-09 -1.42951824e-10 8.93992764e-10] [ 1.07484682e-09 1.42951824e-10 8.93992764e-10] [-1.07484682e-09 1.42951824e-10 -8.93992764e-10] [-2.45641207e-09 1.03489921e-09 -4.78927161e-10] [ 2.45641207e-09 1.03489921e-09 4.78927161e-10] [ 2.45641207e-09 -1.03489921e-09 4.78927161e-10] [-2.45641207e-09 -1.03489921e-09 -4.78927161e-10] [-2.03531720e-10 5.39904631e-11 -8.49397699e-11] [ 2.03531720e-10 5.39904631e-11 8.49397699e-11] [ 2.03531720e-10 -5.39904631e-11 8.49397699e-11] [-2.03531720e-10 -5.39904631e-11 -8.49397699e-11] [-9.43627959e-10 -1.92470131e-09 2.09405532e-10] [ 9.43627959e-10 -1.92470131e-09 -2.09405532e-10] [ 9.43627959e-10 1.92470131e-09 -2.09405532e-10] [-9.43627959e-10 1.92470131e-09 2.09405532e-10] [-6.47368317e-10 5.64252174e-10 5.05420930e-10] [ 6.47368317e-10 5.64252174e-10 -5.05420930e-10] [ 6.47368317e-10 -5.64252174e-10 -5.05420930e-10] [-6.47368317e-10 -5.64252174e-10 5.05420930e-10] [-6.68834558e-10 1.51462929e-10 -1.69566354e-10] [ 6.68834558e-10 1.51462929e-10 1.69566354e-10] [ 6.68834558e-10 -1.51462929e-10 1.69566354e-10] [-6.68834558e-10 -1.51462929e-10 -1.69566354e-10] [ 1.83972884e-09 -8.33833752e-10 -1.92788514e-10] [-1.83972884e-09 -8.33833752e-10 1.92788514e-10] [-1.83972884e-09 8.33833752e-10 1.92788514e-10] [ 1.83972884e-09 8.33833752e-10 -1.92788514e-10] [-6.03594128e-10 -2.35869212e-10 1.86817084e-10] [ 6.03594128e-10 -2.35869212e-10 -1.86817084e-10] [ 6.03594128e-10 2.35869212e-10 -1.86817084e-10] [-6.03594128e-10 2.35869212e-10 1.86817084e-10] [-8.88068303e-10 -1.61267524e-09 7.43834855e-11] [ 8.88068303e-10 -1.61267524e-09 -7.43834855e-11] [ 8.88068303e-10 1.61267524e-09 -7.43834855e-11] [-8.88068303e-10 1.61267524e-09 7.43834855e-11]] stress = [ 2.48884220e-11 -1.98150804e-11 -2.44593602e-11 4.43795890e-27 6.25232870e-11 1.49132980e-29] energy per atom = -1.5121575718128382 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP48_14_8e_4e, while relaxed is A2B_mC48_15_ae3f_2f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1