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 23:12:14 -73.609800 0.6758 BFGS: 1 23:12:14 -73.713112 0.5728 BFGS: 2 23:12:14 -73.930842 0.2975 BFGS: 3 23:12:14 -73.948360 0.2738 BFGS: 4 23:12:14 -73.999452 0.0748 BFGS: 5 23:12:14 -74.002590 0.0715 BFGS: 6 23:12:14 -74.005583 0.0709 BFGS: 7 23:12:14 -74.008785 0.0695 BFGS: 8 23:12:14 -74.012475 0.0661 BFGS: 9 23:12:14 -74.015139 0.0633 BFGS: 10 23:12:14 -74.017719 0.0694 BFGS: 11 23:12:14 -74.020677 0.0788 BFGS: 12 23:12:14 -74.023926 0.0704 BFGS: 13 23:12:14 -74.026656 0.0624 BFGS: 14 23:12:14 -74.028903 0.0750 BFGS: 15 23:12:14 -74.031207 0.0762 BFGS: 16 23:12:14 -74.033548 0.0642 BFGS: 17 23:12:14 -74.035338 0.0482 BFGS: 18 23:12:14 -74.036526 0.0457 BFGS: 19 23:12:14 -74.037691 0.0455 BFGS: 20 23:12:14 -74.039425 0.0525 BFGS: 21 23:12:14 -74.041524 0.0482 BFGS: 22 23:12:14 -74.043124 0.0408 BFGS: 23 23:12:14 -74.043975 0.0306 BFGS: 24 23:12:14 -74.044545 0.0314 BFGS: 25 23:12:14 -74.045142 0.0322 BFGS: 26 23:12:14 -74.045724 0.0323 BFGS: 27 23:12:14 -74.046191 0.0313 BFGS: 28 23:12:14 -74.046568 0.0297 BFGS: 29 23:12:14 -74.046946 0.0279 BFGS: 30 23:12:14 -74.047311 0.0261 BFGS: 31 23:12:14 -74.047579 0.0252 BFGS: 32 23:12:14 -74.047766 0.0250 BFGS: 33 23:12:14 -74.047957 0.0249 BFGS: 34 23:12:14 -74.048218 0.0247 BFGS: 35 23:12:14 -74.048519 0.0239 BFGS: 36 23:12:14 -74.048790 0.0226 BFGS: 37 23:12:14 -74.049050 0.0213 BFGS: 38 23:12:14 -74.049398 0.0213 BFGS: 39 23:12:14 -74.049874 0.0239 BFGS: 40 23:12:14 -74.050363 0.0234 BFGS: 41 23:12:14 -74.050711 0.0223 BFGS: 42 23:12:14 -74.050941 0.0169 BFGS: 43 23:12:14 -74.051192 0.0157 BFGS: 44 23:12:14 -74.051575 0.0232 BFGS: 45 23:12:14 -74.052064 0.0277 BFGS: 46 23:12:14 -74.052572 0.0358 BFGS: 47 23:12:14 -74.053046 0.0366 BFGS: 48 23:12:14 -74.053454 0.0276 BFGS: 49 23:12:15 -74.053707 0.0137 BFGS: 50 23:12:15 -74.053806 0.0100 BFGS: 51 23:12:15 -74.053838 0.0093 BFGS: 52 23:12:15 -74.053863 0.0088 BFGS: 53 23:12:15 -74.053900 0.0085 BFGS: 54 23:12:15 -74.053938 0.0086 BFGS: 55 23:12:15 -74.053964 0.0091 BFGS: 56 23:12:15 -74.053977 0.0095 BFGS: 57 23:12:15 -74.053989 0.0098 BFGS: 58 23:12:15 -74.054006 0.0099 BFGS: 59 23:12:15 -74.054029 0.0097 BFGS: 60 23:12:15 -74.054063 0.0114 BFGS: 61 23:12:15 -74.054115 0.0135 BFGS: 62 23:12:15 -74.054185 0.0124 BFGS: 63 23:12:15 -74.054249 0.0075 BFGS: 64 23:12:15 -74.054285 0.0064 BFGS: 65 23:12:15 -74.054302 0.0066 BFGS: 66 23:12:15 -74.054317 0.0068 BFGS: 67 23:12:15 -74.054345 0.0069 BFGS: 68 23:12:15 -74.054386 0.0064 BFGS: 69 23:12:15 -74.054431 0.0060 BFGS: 70 23:12:15 -74.054465 0.0068 BFGS: 71 23:12:15 -74.054491 0.0073 BFGS: 72 23:12:15 -74.054519 0.0072 BFGS: 73 23:12:15 -74.054550 0.0063 BFGS: 74 23:12:15 -74.054575 0.0066 BFGS: 75 23:12:15 -74.054587 0.0053 BFGS: 76 23:12:15 -74.054593 0.0036 BFGS: 77 23:12:15 -74.054597 0.0037 BFGS: 78 23:12:15 -74.054601 0.0038 BFGS: 79 23:12:15 -74.054604 0.0039 BFGS: 80 23:12:15 -74.054607 0.0040 BFGS: 81 23:12:15 -74.054612 0.0040 BFGS: 82 23:12:15 -74.054620 0.0038 BFGS: 83 23:12:15 -74.054629 0.0036 BFGS: 84 23:12:15 -74.054639 0.0041 BFGS: 85 23:12:15 -74.054648 0.0039 BFGS: 86 23:12:15 -74.054656 0.0028 BFGS: 87 23:12:15 -74.054661 0.0028 BFGS: 88 23:12:15 -74.054663 0.0029 BFGS: 89 23:12:15 -74.054664 0.0029 BFGS: 90 23:12:15 -74.054665 0.0029 BFGS: 91 23:12:15 -74.054667 0.0029 BFGS: 92 23:12:15 -74.054670 0.0028 BFGS: 93 23:12:15 -74.054674 0.0030 BFGS: 94 23:12:15 -74.054678 0.0035 BFGS: 95 23:12:15 -74.054683 0.0034 BFGS: 96 23:12:15 -74.054688 0.0024 BFGS: 97 23:12:15 -74.054693 0.0019 BFGS: 98 23:12:15 -74.054696 0.0015 BFGS: 99 23:12:15 -74.054697 0.0013 BFGS: 100 23:12:15 -74.054698 0.0013 BFGS: 101 23:12:15 -74.054699 0.0015 BFGS: 102 23:12:15 -74.054701 0.0019 BFGS: 103 23:12:15 -74.054705 0.0017 BFGS: 104 23:12:15 -74.054708 0.0015 BFGS: 105 23:12:15 -74.054709 0.0016 BFGS: 106 23:12:15 -74.054710 0.0015 BFGS: 107 23:12:15 -74.054710 0.0012 BFGS: 108 23:12:15 -74.054712 0.0010 BFGS: 109 23:12:15 -74.054713 0.0012 BFGS: 110 23:12:15 -74.054714 0.0012 BFGS: 111 23:12:15 -74.054714 0.0010 BFGS: 112 23:12:15 -74.054715 0.0010 BFGS: 113 23:12:15 -74.054716 0.0007 BFGS: 114 23:12:15 -74.054716 0.0007 BFGS: 115 23:12:15 -74.054716 0.0007 BFGS: 116 23:12:15 -74.054717 0.0006 BFGS: 117 23:12:15 -74.054717 0.0005 BFGS: 118 23:12:15 -74.054717 0.0005 BFGS: 119 23:12:15 -74.054717 0.0005 BFGS: 120 23:12:15 -74.054717 0.0004 BFGS: 121 23:12:15 -74.054717 0.0002 BFGS: 122 23:12:15 -74.054717 0.0001 BFGS: 123 23:12:15 -74.054717 0.0001 BFGS: 124 23:12:15 -74.054717 0.0001 BFGS: 125 23:12:15 -74.054717 0.0001 BFGS: 126 23:12:15 -74.054717 0.0001 BFGS: 127 23:12:15 -74.054717 0.0001 BFGS: 128 23:12:15 -74.054717 0.0001 BFGS: 129 23:12:15 -74.054717 0.0001 BFGS: 130 23:12:15 -74.054717 0.0001 BFGS: 131 23:12:15 -74.054717 0.0001 BFGS: 132 23:12:15 -74.054717 0.0001 BFGS: 133 23:12:15 -74.054717 0.0001 BFGS: 134 23:12:15 -74.054717 0.0001 BFGS: 135 23:12:15 -74.054717 0.0001 BFGS: 136 23:12:15 -74.054717 0.0001 BFGS: 137 23:12:15 -74.054717 0.0001 BFGS: 138 23:12:15 -74.054717 0.0001 BFGS: 139 23:12:15 -74.054717 0.0001 BFGS: 140 23:12:15 -74.054717 0.0001 BFGS: 141 23:12:15 -74.054717 0.0001 BFGS: 142 23:12:15 -74.054717 0.0001 BFGS: 143 23:12:15 -74.054717 0.0001 BFGS: 144 23:12:15 -74.054717 0.0001 BFGS: 145 23:12:15 -74.054717 0.0001 BFGS: 146 23:12:15 -74.054717 0.0001 BFGS: 147 23:12:15 -74.054717 0.0001 BFGS: 148 23:12:15 -74.054717 0.0001 BFGS: 149 23:12:15 -74.054717 0.0001 BFGS: 150 23:12:15 -74.054717 0.0001 BFGS: 151 23:12:15 -74.054717 0.0001 BFGS: 152 23:12:15 -74.054717 0.0001 BFGS: 153 23:12:15 -74.054717 0.0001 BFGS: 154 23:12:15 -74.054717 0.0001 BFGS: 155 23:12:15 -74.054717 0.0001 BFGS: 156 23:12:15 -74.054717 0.0000 BFGS: 157 23:12:15 -74.054717 0.0000 BFGS: 158 23:12:15 -74.054717 0.0000 BFGS: 159 23:12:15 -74.054717 0.0000 BFGS: 160 23:12:16 -74.054717 0.0000 BFGS: 161 23:12:16 -74.054717 0.0000 BFGS: 162 23:12:16 -74.054717 0.0000 BFGS: 163 23:12:16 -74.054717 0.0000 BFGS: 164 23:12:16 -74.054717 0.0000 BFGS: 165 23:12:16 -74.054717 0.0000 BFGS: 166 23:12:16 -74.054717 0.0000 BFGS: 167 23:12:16 -74.054717 0.0000 BFGS: 168 23:12:16 -74.054717 0.0000 BFGS: 169 23:12:16 -74.054717 0.0000 BFGS: 170 23:12:16 -74.054717 0.0000 BFGS: 171 23:12:16 -74.054717 0.0000 BFGS: 172 23:12:16 -74.054717 0.0000 BFGS: 173 23:12:16 -74.054717 0.0000 BFGS: 174 23:12:16 -74.054717 0.0000 BFGS: 175 23:12:16 -74.054717 0.0000 BFGS: 176 23:12:16 -74.054717 0.0000 BFGS: 177 23:12:16 -74.054717 0.0000 BFGS: 178 23:12:16 -74.054717 0.0000 BFGS: 179 23:12:16 -74.054717 0.0000 BFGS: 180 23:12:16 -74.054717 0.0000 BFGS: 181 23:12:16 -74.054717 0.0000 BFGS: 182 23:12:16 -74.054717 0.0000 BFGS: 183 23:12:16 -74.054717 0.0000 BFGS: 184 23:12:16 -74.054717 0.0000 BFGS: 185 23:12:16 -74.054717 0.0000 BFGS: 186 23:12:16 -74.054717 0.0000 BFGS: 187 23:12:16 -74.054717 0.0000 BFGS: 188 23:12:16 -74.054717 0.0000 BFGS: 189 23:12:16 -74.054717 0.0000 BFGS: 190 23:12:16 -74.054717 0.0000 BFGS: 191 23:12:16 -74.054717 0.0000 Minimization converged after 191 steps. Maximum force component: 7.536428279886623e-09 eV/Angstrom Maximum stress component: 4.563360368421679e-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 1.48623336e-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([[7.26994058554675, 1.0454975955549128e-19, 0.051830798849931956], [1.8552416788635748e-19, 12.524723591478452, -3.120519748612687e-19], [-3.5945923414115755, -2.0635077947936264e-19, 6.19990463191688]]) forces = [[ 9.86714521e-10 9.24139170e-10 2.80796888e-09] [-9.86714521e-10 9.24139170e-10 -2.80796888e-09] [-9.86714521e-10 -9.24139170e-10 -2.80796888e-09] [ 9.86714521e-10 -9.24139170e-10 2.80796888e-09] [-4.04034067e-09 -1.52621249e-09 1.52293174e-10] [ 4.04034067e-09 -1.52621249e-09 -1.52293174e-10] [ 4.04034067e-09 1.52621249e-09 -1.52293174e-10] [-4.04034067e-09 1.52621249e-09 1.52293174e-10] [ 2.98075426e-10 -1.47747154e-09 6.44019847e-10] [-2.98075426e-10 -1.47747154e-09 -6.44019847e-10] [-2.98075426e-10 1.47747154e-09 -6.44019847e-10] [ 2.98075426e-10 1.47747154e-09 6.44019847e-10] [-4.10824984e-12 1.69194656e-09 7.07618299e-10] [ 4.10824984e-12 1.69194656e-09 -7.07618299e-10] [ 4.10824984e-12 -1.69194656e-09 -7.07618299e-10] [-4.10824984e-12 -1.69194656e-09 7.07618299e-10] [-4.31253885e-09 1.36536717e-09 3.20526700e-10] [ 4.31253885e-09 1.36536717e-09 -3.20526700e-10] [ 4.31253885e-09 -1.36536717e-09 -3.20526700e-10] [-4.31253885e-09 -1.36536717e-09 3.20526700e-10] [ 1.03468945e-09 -1.04709605e-09 2.97733160e-09] [-1.03468945e-09 -1.04709605e-09 -2.97733160e-09] [-1.03468945e-09 1.04709605e-09 -2.97733160e-09] [ 1.03468945e-09 1.04709605e-09 2.97733160e-09] [ 4.49791681e-10 -3.52438981e-10 -2.44243642e-10] [-4.49791681e-10 -3.52438981e-10 2.44243642e-10] [-4.49791681e-10 3.52438981e-10 2.44243642e-10] [ 4.49791681e-10 3.52438981e-10 -2.44243642e-10] [ 3.79541623e-09 -1.22845104e-10 -7.53642828e-09] [-3.79541623e-09 -1.22845104e-10 7.53642828e-09] [-3.79541623e-09 1.22845104e-10 7.53642828e-09] [ 3.79541623e-09 1.22845104e-10 -7.53642828e-09] [ 1.03895888e-09 7.12573351e-11 -2.47412418e-09] [-1.03895888e-09 7.12573351e-11 2.47412418e-09] [-1.03895888e-09 -7.12573351e-11 2.47412418e-09] [ 1.03895888e-09 -7.12573351e-11 -2.47412418e-09] [ 1.16592635e-09 -2.51857979e-11 -2.61620087e-09] [-1.16592635e-09 -2.51857979e-11 2.61620087e-09] [-1.16592635e-09 2.51857979e-11 2.61620087e-09] [ 1.16592635e-09 2.51857979e-11 -2.61620087e-09] [-1.72365522e-10 4.46148989e-09 3.84090725e-09] [ 1.72365522e-10 4.46148989e-09 -3.84090725e-09] [ 1.72365522e-10 -4.46148989e-09 -3.84090725e-09] [-1.72365522e-10 -4.46148989e-09 3.84090725e-09] [ 1.01969849e-10 -4.02038786e-09 3.64450206e-09] [-1.01969849e-10 -4.02038786e-09 -3.64450206e-09] [-1.01969849e-10 4.02038786e-09 -3.64450206e-09] [ 1.01969849e-10 4.02038786e-09 3.64450206e-09]] stress = [-4.56336037e-12 2.01599997e-13 -4.49454740e-12 4.23235742e-33 -8.96736938e-13 7.32349317e-32] energy per atom = -1.5428066137507912 =============================================== ==== 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 23:12:19 -71.333940 1.0119 BFGS: 1 23:12:19 -71.485560 0.8655 BFGS: 2 23:12:19 -71.826084 0.4255 BFGS: 3 23:12:19 -71.919123 0.3912 BFGS: 4 23:12:19 -71.961407 0.3272 BFGS: 5 23:12:19 -72.079448 0.3272 BFGS: 6 23:12:19 -72.103296 0.2828 BFGS: 7 23:12:19 -72.153913 0.1877 BFGS: 8 23:12:19 -72.165470 0.1730 BFGS: 9 23:12:19 -72.187631 0.1673 BFGS: 10 23:12:19 -72.196890 0.1652 BFGS: 11 23:12:19 -72.206101 0.1193 BFGS: 12 23:12:19 -72.212161 0.1133 BFGS: 13 23:12:19 -72.221862 0.1510 BFGS: 14 23:12:19 -72.231734 0.1662 BFGS: 15 23:12:19 -72.244481 0.1763 BFGS: 16 23:12:19 -72.260092 0.1562 BFGS: 17 23:12:19 -72.277243 0.2124 BFGS: 18 23:12:19 -72.293479 0.2178 BFGS: 19 23:12:19 -72.305843 0.1300 BFGS: 20 23:12:19 -72.314055 0.1138 BFGS: 21 23:12:19 -72.322466 0.1354 BFGS: 22 23:12:19 -72.333770 0.2203 BFGS: 23 23:12:19 -72.346787 0.2650 BFGS: 24 23:12:19 -72.359791 0.2354 BFGS: 25 23:12:19 -72.371081 0.1473 BFGS: 26 23:12:19 -72.380444 0.1191 BFGS: 27 23:12:19 -72.388968 0.1493 BFGS: 28 23:12:19 -72.395682 0.1402 BFGS: 29 23:12:19 -72.401242 0.1073 BFGS: 30 23:12:19 -72.407012 0.1017 BFGS: 31 23:12:19 -72.412906 0.1091 BFGS: 32 23:12:19 -72.417039 0.1198 BFGS: 33 23:12:19 -72.421118 0.1030 BFGS: 34 23:12:19 -72.423550 0.0859 BFGS: 35 23:12:19 -72.426427 0.0915 BFGS: 36 23:12:19 -72.430142 0.1125 BFGS: 37 23:12:19 -72.435182 0.1306 BFGS: 38 23:12:19 -72.440457 0.1286 BFGS: 39 23:12:19 -72.445741 0.1027 BFGS: 40 23:12:19 -72.450911 0.0929 BFGS: 41 23:12:19 -72.455881 0.1083 BFGS: 42 23:12:19 -72.461475 0.1265 BFGS: 43 23:12:19 -72.466877 0.1087 BFGS: 44 23:12:19 -72.471186 0.0903 BFGS: 45 23:12:19 -72.474976 0.0886 BFGS: 46 23:12:19 -72.478383 0.0930 BFGS: 47 23:12:19 -72.481863 0.0814 BFGS: 48 23:12:19 -72.485697 0.0769 BFGS: 49 23:12:19 -72.489678 0.0815 BFGS: 50 23:12:19 -72.493591 0.0922 BFGS: 51 23:12:19 -72.497249 0.0941 BFGS: 52 23:12:19 -72.500400 0.0807 BFGS: 53 23:12:19 -72.503145 0.0529 BFGS: 54 23:12:19 -72.505646 0.0598 BFGS: 55 23:12:19 -72.507952 0.0903 BFGS: 56 23:12:19 -72.510640 0.1010 BFGS: 57 23:12:19 -72.515457 0.0956 BFGS: 58 23:12:19 -72.520582 0.0927 BFGS: 59 23:12:19 -72.525637 0.1119 BFGS: 60 23:12:19 -72.530922 0.1069 BFGS: 61 23:12:19 -72.536612 0.0986 BFGS: 62 23:12:19 -72.542344 0.0949 BFGS: 63 23:12:19 -72.546244 0.0638 BFGS: 64 23:12:19 -72.548165 0.0565 BFGS: 65 23:12:19 -72.549493 0.0421 BFGS: 66 23:12:19 -72.550914 0.0471 BFGS: 67 23:12:19 -72.552131 0.0441 BFGS: 68 23:12:19 -72.553377 0.0430 BFGS: 69 23:12:19 -72.554811 0.0506 BFGS: 70 23:12:19 -72.556846 0.0645 BFGS: 71 23:12:19 -72.559246 0.0807 BFGS: 72 23:12:19 -72.561256 0.0679 BFGS: 73 23:12:19 -72.562682 0.0474 BFGS: 74 23:12:19 -72.564046 0.0469 BFGS: 75 23:12:19 -72.565811 0.0639 BFGS: 76 23:12:19 -72.567872 0.0657 BFGS: 77 23:12:19 -72.569373 0.0461 BFGS: 78 23:12:19 -72.570195 0.0374 BFGS: 79 23:12:19 -72.570843 0.0392 BFGS: 80 23:12:19 -72.571638 0.0441 BFGS: 81 23:12:19 -72.572538 0.0380 BFGS: 82 23:12:20 -72.573437 0.0405 BFGS: 83 23:12:20 -72.574298 0.0349 BFGS: 84 23:12:20 -72.575184 0.0392 BFGS: 85 23:12:20 -72.576112 0.0411 BFGS: 86 23:12:20 -72.576822 0.0271 BFGS: 87 23:12:20 -72.577263 0.0249 BFGS: 88 23:12:20 -72.577646 0.0239 BFGS: 89 23:12:20 -72.578084 0.0262 BFGS: 90 23:12:20 -72.578529 0.0227 BFGS: 91 23:12:20 -72.578915 0.0263 BFGS: 92 23:12:20 -72.579265 0.0256 BFGS: 93 23:12:20 -72.579651 0.0242 BFGS: 94 23:12:20 -72.580048 0.0244 BFGS: 95 23:12:20 -72.580349 0.0177 BFGS: 96 23:12:20 -72.580560 0.0174 BFGS: 97 23:12:20 -72.580766 0.0177 BFGS: 98 23:12:20 -72.581011 0.0209 BFGS: 99 23:12:20 -72.581242 0.0151 BFGS: 100 23:12:20 -72.581391 0.0127 BFGS: 101 23:12:20 -72.581474 0.0129 BFGS: 102 23:12:20 -72.581546 0.0128 BFGS: 103 23:12:20 -72.581639 0.0123 BFGS: 104 23:12:20 -72.581748 0.0201 BFGS: 105 23:12:20 -72.581867 0.0226 BFGS: 106 23:12:20 -72.581979 0.0176 BFGS: 107 23:12:20 -72.582059 0.0091 BFGS: 108 23:12:20 -72.582099 0.0086 BFGS: 109 23:12:20 -72.582122 0.0081 BFGS: 110 23:12:20 -72.582144 0.0075 BFGS: 111 23:12:20 -72.582175 0.0077 BFGS: 112 23:12:20 -72.582207 0.0070 BFGS: 113 23:12:20 -72.582228 0.0064 BFGS: 114 23:12:20 -72.582243 0.0066 BFGS: 115 23:12:20 -72.582263 0.0069 BFGS: 116 23:12:20 -72.582302 0.0092 BFGS: 117 23:12:20 -72.582371 0.0128 BFGS: 118 23:12:20 -72.582457 0.0120 BFGS: 119 23:12:20 -72.582524 0.0088 BFGS: 120 23:12:20 -72.582559 0.0068 BFGS: 121 23:12:20 -72.582580 0.0068 BFGS: 122 23:12:20 -72.582602 0.0068 BFGS: 123 23:12:20 -72.582629 0.0069 BFGS: 124 23:12:20 -72.582661 0.0082 BFGS: 125 23:12:20 -72.582704 0.0090 BFGS: 126 23:12:20 -72.582755 0.0084 BFGS: 127 23:12:20 -72.582802 0.0077 BFGS: 128 23:12:20 -72.582837 0.0075 BFGS: 129 23:12:20 -72.582866 0.0072 BFGS: 130 23:12:20 -72.582909 0.0076 BFGS: 131 23:12:20 -72.582980 0.0107 BFGS: 132 23:12:20 -72.583065 0.0101 BFGS: 133 23:12:20 -72.583125 0.0066 BFGS: 134 23:12:20 -72.583156 0.0060 BFGS: 135 23:12:20 -72.583182 0.0057 BFGS: 136 23:12:20 -72.583218 0.0072 BFGS: 137 23:12:20 -72.583261 0.0068 BFGS: 138 23:12:20 -72.583292 0.0052 BFGS: 139 23:12:20 -72.583310 0.0053 BFGS: 140 23:12:20 -72.583326 0.0053 BFGS: 141 23:12:20 -72.583353 0.0075 BFGS: 142 23:12:20 -72.583394 0.0087 BFGS: 143 23:12:20 -72.583441 0.0078 BFGS: 144 23:12:20 -72.583480 0.0073 BFGS: 145 23:12:20 -72.583503 0.0045 BFGS: 146 23:12:20 -72.583515 0.0025 BFGS: 147 23:12:20 -72.583520 0.0023 BFGS: 148 23:12:20 -72.583523 0.0023 BFGS: 149 23:12:20 -72.583526 0.0021 BFGS: 150 23:12:20 -72.583531 0.0024 BFGS: 151 23:12:20 -72.583539 0.0030 BFGS: 152 23:12:20 -72.583546 0.0027 BFGS: 153 23:12:20 -72.583550 0.0021 BFGS: 154 23:12:20 -72.583552 0.0012 BFGS: 155 23:12:20 -72.583552 0.0008 BFGS: 156 23:12:20 -72.583553 0.0008 BFGS: 157 23:12:20 -72.583553 0.0008 BFGS: 158 23:12:20 -72.583553 0.0007 BFGS: 159 23:12:20 -72.583553 0.0007 BFGS: 160 23:12:20 -72.583553 0.0007 BFGS: 161 23:12:20 -72.583554 0.0011 BFGS: 162 23:12:20 -72.583555 0.0013 BFGS: 163 23:12:20 -72.583557 0.0011 BFGS: 164 23:12:20 -72.583557 0.0006 BFGS: 165 23:12:20 -72.583557 0.0006 BFGS: 166 23:12:20 -72.583558 0.0007 BFGS: 167 23:12:20 -72.583558 0.0009 BFGS: 168 23:12:20 -72.583559 0.0010 BFGS: 169 23:12:20 -72.583560 0.0009 BFGS: 170 23:12:20 -72.583560 0.0004 BFGS: 171 23:12:20 -72.583560 0.0002 BFGS: 172 23:12:20 -72.583560 0.0002 BFGS: 173 23:12:20 -72.583560 0.0002 BFGS: 174 23:12:20 -72.583561 0.0002 BFGS: 175 23:12:20 -72.583561 0.0004 BFGS: 176 23:12:20 -72.583561 0.0006 BFGS: 177 23:12:20 -72.583562 0.0007 BFGS: 178 23:12:20 -72.583563 0.0006 BFGS: 179 23:12:20 -72.583563 0.0003 BFGS: 180 23:12:20 -72.583563 0.0002 BFGS: 181 23:12:20 -72.583563 0.0002 BFGS: 182 23:12:20 -72.583563 0.0002 BFGS: 183 23:12:20 -72.583563 0.0002 BFGS: 184 23:12:20 -72.583563 0.0002 BFGS: 185 23:12:20 -72.583563 0.0001 BFGS: 186 23:12:20 -72.583563 0.0001 BFGS: 187 23:12:20 -72.583563 0.0001 BFGS: 188 23:12:20 -72.583563 0.0000 BFGS: 189 23:12:20 -72.583563 0.0000 BFGS: 190 23:12:20 -72.583563 0.0000 BFGS: 191 23:12:20 -72.583563 0.0000 BFGS: 192 23:12:20 -72.583563 0.0000 BFGS: 193 23:12:20 -72.583563 0.0000 Minimization converged after 193 steps. Maximum force component: 2.4564061115040096e-09 eV/Angstrom Maximum stress component: 6.252329545748934e-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([[7.885097259762729, -2.340016643721593e-18, -0.1707789016301819], [-3.787713008688217e-18, 12.859169501907374, 1.297525321109633e-17], [-10.906992519914816, 9.505373322000409e-18, 6.598186275310761]]) forces = [[-1.48211089e-09 4.08102070e-10 -8.45718800e-10] [ 1.48211089e-09 4.08102070e-10 8.45718800e-10] [ 1.48211089e-09 -4.08102070e-10 8.45718800e-10] [-1.48211089e-09 -4.08102070e-10 -8.45718800e-10] [ 1.59079192e-10 -5.41084890e-10 -4.80403533e-10] [-1.59079192e-10 -5.41084890e-10 4.80403533e-10] [-1.59079192e-10 5.41084890e-10 4.80403533e-10] [ 1.59079192e-10 5.41084890e-10 -4.80403533e-10] [ 2.00718182e-10 4.20631530e-10 -4.17797138e-10] [-2.00718182e-10 4.20631530e-10 4.17797138e-10] [-2.00718182e-10 -4.20631530e-10 4.17797138e-10] [ 2.00718182e-10 -4.20631530e-10 -4.17797138e-10] [-1.07485665e-09 -1.42965763e-10 -8.93992417e-10] [ 1.07485665e-09 -1.42965763e-10 8.93992417e-10] [ 1.07485665e-09 1.42965763e-10 8.93992417e-10] [-1.07485665e-09 1.42965763e-10 -8.93992417e-10] [-2.45640611e-09 1.03489653e-09 -4.78932623e-10] [ 2.45640611e-09 1.03489653e-09 4.78932623e-10] [ 2.45640611e-09 -1.03489653e-09 4.78932623e-10] [-2.45640611e-09 -1.03489653e-09 -4.78932623e-10] [-2.03530897e-10 5.40011369e-11 -8.49378825e-11] [ 2.03530897e-10 5.40011369e-11 8.49378825e-11] [ 2.03530897e-10 -5.40011369e-11 8.49378825e-11] [-2.03530897e-10 -5.40011369e-11 -8.49378825e-11] [-9.43615377e-10 -1.92469476e-09 2.09390615e-10] [ 9.43615377e-10 -1.92469476e-09 -2.09390615e-10] [ 9.43615377e-10 1.92469476e-09 -2.09390615e-10] [-9.43615377e-10 1.92469476e-09 2.09390615e-10] [-6.47367847e-10 5.64247224e-10 5.05423984e-10] [ 6.47367847e-10 5.64247224e-10 -5.05423984e-10] [ 6.47367847e-10 -5.64247224e-10 -5.05423984e-10] [-6.47367847e-10 -5.64247224e-10 5.05423984e-10] [-6.68826497e-10 1.51495413e-10 -1.69569235e-10] [ 6.68826497e-10 1.51495413e-10 1.69569235e-10] [ 6.68826497e-10 -1.51495413e-10 1.69569235e-10] [-6.68826497e-10 -1.51495413e-10 -1.69569235e-10] [ 1.83971116e-09 -8.33825169e-10 -1.92770607e-10] [-1.83971116e-09 -8.33825169e-10 1.92770607e-10] [-1.83971116e-09 8.33825169e-10 1.92770607e-10] [ 1.83971116e-09 8.33825169e-10 -1.92770607e-10] [-6.03583419e-10 -2.35838218e-10 1.86811320e-10] [ 6.03583419e-10 -2.35838218e-10 -1.86811320e-10] [ 6.03583419e-10 2.35838218e-10 -1.86811320e-10] [-6.03583419e-10 2.35838218e-10 1.86811320e-10] [-8.88059009e-10 -1.61267031e-09 7.43758440e-11] [ 8.88059009e-10 -1.61267031e-09 -7.43758440e-11] [ 8.88059009e-10 1.61267031e-09 -7.43758440e-11] [-8.88059009e-10 1.61267031e-09 7.43758440e-11]] stress = [ 2.48883324e-11 -1.98152306e-11 -2.44595968e-11 3.01444299e-29 6.25232955e-11 1.17908720e-29] energy per atom = -1.5121575718128366 =============================================== 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