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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 16:43:07 -438.728649 1.8494 BFGS: 1 16:43:07 -439.649924 0.8711 BFGS: 2 16:43:08 -439.959257 0.5578 BFGS: 3 16:43:09 -439.990545 0.4939 BFGS: 4 16:43:10 -440.006409 0.4682 BFGS: 5 16:43:11 -440.039103 0.4286 BFGS: 6 16:43:11 -440.079655 0.4278 BFGS: 7 16:43:11 -440.120859 0.4794 BFGS: 8 16:43:12 -440.162312 0.4866 BFGS: 9 16:43:12 -440.202683 0.4640 BFGS: 10 16:43:13 -440.240801 0.4230 BFGS: 11 16:43:13 -440.275833 0.3705 BFGS: 12 16:43:13 -440.307284 0.3113 BFGS: 13 16:43:13 -440.334962 0.2488 BFGS: 14 16:43:13 -440.358826 0.2024 BFGS: 15 16:43:14 -440.379053 0.1880 BFGS: 16 16:43:14 -440.395915 0.1681 BFGS: 17 16:43:14 -440.409873 0.1426 BFGS: 18 16:43:14 -440.421623 0.1202 BFGS: 19 16:43:14 -440.432205 0.1329 BFGS: 20 16:43:14 -440.443146 0.1499 BFGS: 21 16:43:14 -440.456394 0.1688 BFGS: 22 16:43:14 -440.474299 0.1758 BFGS: 23 16:43:14 -440.490027 0.1849 BFGS: 24 16:43:14 -440.504513 0.1526 BFGS: 25 16:43:14 -440.512564 0.1428 BFGS: 26 16:43:14 -440.519379 0.1522 BFGS: 27 16:43:14 -440.526105 0.1524 BFGS: 28 16:43:14 -440.530964 0.1441 BFGS: 29 16:43:15 -440.534691 0.1332 BFGS: 30 16:43:15 -440.538939 0.1307 BFGS: 31 16:43:15 -440.544556 0.1255 BFGS: 32 16:43:15 -440.549154 0.1135 BFGS: 33 16:43:15 -440.552008 0.1116 BFGS: 34 16:43:16 -440.554299 0.1115 BFGS: 35 16:43:17 -440.557792 0.1095 BFGS: 36 16:43:18 -440.563760 0.1005 BFGS: 37 16:43:19 -440.569263 0.1036 BFGS: 38 16:43:21 -440.574600 0.1204 BFGS: 39 16:43:22 -440.579940 0.1266 BFGS: 40 16:43:23 -440.585243 0.1246 BFGS: 41 16:43:25 -440.590431 0.1158 BFGS: 42 16:43:27 -440.595405 0.1009 BFGS: 43 16:43:29 -440.600000 0.0801 BFGS: 44 16:43:29 -440.604029 0.0697 BFGS: 45 16:43:30 -440.607194 0.0596 BFGS: 46 16:43:31 -440.608722 0.0475 BFGS: 47 16:43:32 -440.609430 0.0404 BFGS: 48 16:43:33 -440.610211 0.0321 BFGS: 49 16:43:34 -440.610516 0.0309 BFGS: 50 16:43:35 -440.610803 0.0320 BFGS: 51 16:43:36 -440.611055 0.0341 BFGS: 52 16:43:38 -440.611268 0.0356 BFGS: 53 16:43:39 -440.611435 0.0358 BFGS: 54 16:43:40 -440.611646 0.0346 BFGS: 55 16:43:41 -440.611968 0.0316 BFGS: 56 16:43:42 -440.612377 0.0269 BFGS: 57 16:43:44 -440.612734 0.0232 BFGS: 58 16:43:44 -440.612969 0.0205 BFGS: 59 16:43:45 -440.613146 0.0195 BFGS: 60 16:43:46 -440.613333 0.0182 BFGS: 61 16:43:47 -440.613530 0.0156 BFGS: 62 16:43:47 -440.613694 0.0151 BFGS: 63 16:43:47 -440.613799 0.0101 BFGS: 64 16:43:48 -440.613857 0.0088 BFGS: 65 16:43:48 -440.613896 0.0076 BFGS: 66 16:43:49 -440.613938 0.0089 BFGS: 67 16:43:50 -440.614002 0.0104 BFGS: 68 16:43:51 -440.614094 0.0105 BFGS: 69 16:43:53 -440.614183 0.0083 BFGS: 70 16:43:54 -440.614229 0.0075 BFGS: 71 16:43:55 -440.614244 0.0059 BFGS: 72 16:43:57 -440.614252 0.0039 BFGS: 73 16:43:58 -440.614259 0.0030 BFGS: 74 16:44:00 -440.614264 0.0025 BFGS: 75 16:44:02 -440.614265 0.0022 BFGS: 76 16:44:03 -440.614266 0.0021 BFGS: 77 16:44:03 -440.614267 0.0020 BFGS: 78 16:44:04 -440.614268 0.0020 BFGS: 79 16:44:05 -440.614268 0.0020 BFGS: 80 16:44:06 -440.614269 0.0020 BFGS: 81 16:44:07 -440.614270 0.0019 BFGS: 82 16:44:09 -440.614271 0.0018 BFGS: 83 16:44:10 -440.614272 0.0019 BFGS: 84 16:44:10 -440.614274 0.0021 BFGS: 85 16:44:12 -440.614275 0.0019 BFGS: 86 16:44:13 -440.614276 0.0012 BFGS: 87 16:44:15 -440.614277 0.0008 BFGS: 88 16:44:15 -440.614277 0.0009 BFGS: 89 16:44:17 -440.614278 0.0009 BFGS: 90 16:44:18 -440.614279 0.0010 BFGS: 91 16:44:19 -440.614280 0.0011 BFGS: 92 16:44:21 -440.614280 0.0010 BFGS: 93 16:44:23 -440.614281 0.0008 BFGS: 94 16:44:24 -440.614281 0.0006 BFGS: 95 16:44:24 -440.614281 0.0005 BFGS: 96 16:44:25 -440.614281 0.0004 BFGS: 97 16:44:25 -440.614281 0.0002 BFGS: 98 16:44:26 -440.614281 0.0001 BFGS: 99 16:44:26 -440.614281 0.0001 BFGS: 100 16:44:27 -440.614281 0.0001 BFGS: 101 16:44:28 -440.614281 0.0001 BFGS: 102 16:44:28 -440.614281 0.0001 BFGS: 103 16:44:29 -440.614281 0.0001 BFGS: 104 16:44:30 -440.614281 0.0001 BFGS: 105 16:44:31 -440.614281 0.0001 BFGS: 106 16:44:31 -440.614281 0.0001 BFGS: 107 16:44:32 -440.614281 0.0001 BFGS: 108 16:44:32 -440.614281 0.0000 BFGS: 109 16:44:33 -440.614281 0.0000 BFGS: 110 16:44:33 -440.614281 0.0000 BFGS: 111 16:44:34 -440.614281 0.0000 BFGS: 112 16:44:34 -440.614281 0.0001 BFGS: 113 16:44:34 -440.614281 0.0001 BFGS: 114 16:44:35 -440.614281 0.0000 BFGS: 115 16:44:35 -440.614281 0.0000 BFGS: 116 16:44:35 -440.614281 0.0000 BFGS: 117 16:44:35 -440.614281 0.0000 BFGS: 118 16:44:36 -440.614281 0.0000 BFGS: 119 16:44:36 -440.614281 0.0000 BFGS: 120 16:44:38 -440.614281 0.0000 BFGS: 121 16:44:39 -440.614281 0.0000 BFGS: 122 16:44:40 -440.614281 0.0000 BFGS: 123 16:44:41 -440.614281 0.0000 BFGS: 124 16:44:43 -440.614281 0.0000 BFGS: 125 16:44:44 -440.614281 0.0000 BFGS: 126 16:44:46 -440.614281 0.0000 Minimization converged after 126 steps. Maximum force component: 5.9461471094146534e-09 eV/Angstrom Maximum stress component: 3.06363745249756e-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 = [[5.64340615e-01 3.54985897e-01 3.23020729e-01] [4.35659385e-01 8.54985897e-01 1.76979271e-01] [4.35659385e-01 6.45014103e-01 6.76979271e-01] [5.64340615e-01 1.45014103e-01 8.23020729e-01] [5.11344500e-01 3.79417558e-01 9.38908530e-01] [4.88655500e-01 8.79417558e-01 5.61091470e-01] [4.88655500e-01 6.20582442e-01 6.10914703e-02] [5.11344500e-01 1.20582442e-01 4.38908530e-01] [2.68169503e-01 4.64552217e-01 4.72300002e-01] [7.31830497e-01 9.64552217e-01 2.76999977e-02] [7.31830497e-01 5.35447783e-01 5.27699998e-01] [2.68169503e-01 3.54477834e-02 9.72300002e-01] [2.31830497e-01 4.64552217e-01 2.76999976e-02] [7.68169503e-01 9.64552217e-01 4.72300002e-01] [7.68169503e-01 5.35447783e-01 9.72300002e-01] [2.31830497e-01 3.54477834e-02 5.27699998e-01] [9.88655500e-01 3.79417558e-01 5.61091470e-01] [1.13445001e-02 8.79417558e-01 9.38908530e-01] [1.13445001e-02 6.20582442e-01 4.38908530e-01] [9.88655500e-01 1.20582442e-01 6.10914703e-02] [9.35659385e-01 3.54985897e-01 1.76979271e-01] [6.43406149e-02 8.54985897e-01 3.23020729e-01] [6.43406149e-02 6.45014103e-01 8.23020729e-01] [9.35659385e-01 1.45014103e-01 6.76979271e-01] [2.50000000e-01 2.50000000e-01 1.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 6.57159796e-12] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 3.64550739e-01 7.50000000e-01] [2.50000000e-01 8.64550739e-01 7.50000000e-01] [2.50000000e-01 6.35449261e-01 2.50000000e-01] [7.50000000e-01 1.35449261e-01 2.50000000e-01] [3.84471787e-01 3.60455816e-01 6.91818089e-02] [6.15528213e-01 8.60455816e-01 4.30818191e-01] [6.15528213e-01 6.39544184e-01 9.30818191e-01] [3.84471787e-01 1.39544184e-01 5.69181809e-01] [1.15528213e-01 3.60455816e-01 4.30818191e-01] [8.84471787e-01 8.60455816e-01 6.91818089e-02] [8.84471787e-01 6.39544184e-01 5.69181809e-01] [1.15528213e-01 1.39544184e-01 9.30818191e-01] [7.43763176e-01 4.06428225e-01 9.57079416e-01] [2.56236824e-01 9.06428225e-01 5.42920584e-01] [2.56236824e-01 5.93571775e-01 4.29205838e-02] [7.43763176e-01 9.35717751e-02 4.57079416e-01] [7.56236824e-01 4.06428225e-01 5.42920584e-01] [2.43763176e-01 9.06428225e-01 9.57079416e-01] [2.43763176e-01 5.93571775e-01 4.57079416e-01] [7.56236824e-01 9.35717751e-02 4.29205837e-02]] cellpar = Cell([[7.040812224607796, -1.2210752716208179e-18, -0.08389937818770991], [-2.226606114645052e-18, 12.438516107763737, 7.719754911534143e-18], [-3.59692217596511, 4.5001627330529946e-18, 6.240300011927388]]) forces = [[ 1.59701624e-10 5.94614711e-09 -8.70660306e-10] [-1.59701624e-10 5.94614711e-09 8.70660306e-10] [-1.59701624e-10 -5.94614711e-09 8.70660306e-10] [ 1.59701624e-10 -5.94614711e-09 -8.70660306e-10] [ 8.48275392e-10 -1.74053767e-09 -3.70412378e-09] [-8.48275392e-10 -1.74053767e-09 3.70412378e-09] [-8.48275392e-10 1.74053767e-09 3.70412378e-09] [ 8.48275392e-10 1.74053767e-09 -3.70412378e-09] [-1.72777134e-09 2.61652474e-09 5.86354392e-09] [ 1.72777134e-09 2.61652474e-09 -5.86354392e-09] [ 1.72777134e-09 -2.61652474e-09 -5.86354392e-09] [-1.72777134e-09 -2.61652474e-09 5.86354392e-09] [-1.33458975e-09 -2.10557557e-09 5.31621018e-09] [ 1.33458975e-09 -2.10557557e-09 -5.31621018e-09] [ 1.33458975e-09 2.10557557e-09 -5.31621018e-09] [-1.33458975e-09 2.10557557e-09 5.31621018e-09] [-6.73368463e-10 2.74232199e-09 -3.52112914e-09] [ 6.73368463e-10 2.74232199e-09 3.52112914e-09] [ 6.73368463e-10 -2.74232199e-09 3.52112914e-09] [-6.73368463e-10 -2.74232199e-09 -3.52112914e-09] [ 1.15075944e-09 -5.87222947e-09 8.29433443e-11] [-1.15075944e-09 -5.87222947e-09 -8.29433443e-11] [-1.15075944e-09 5.87222947e-09 -8.29433443e-11] [ 1.15075944e-09 5.87222947e-09 8.29433443e-11] [-1.20267593e-09 9.10378717e-10 -1.34411183e-09] [ 1.20267593e-09 9.10378717e-10 1.34411183e-09] [ 1.20267593e-09 -9.10378717e-10 1.34411183e-09] [-1.20267593e-09 -9.10378717e-10 -1.34411183e-09] [-3.73667073e-09 -8.28469543e-10 3.66063028e-09] [ 3.73667073e-09 -8.28469543e-10 -3.66063028e-09] [ 3.73667073e-09 8.28469543e-10 -3.66063028e-09] [-3.73667073e-09 8.28469543e-10 3.66063028e-09] [ 3.79103023e-09 -5.90591798e-10 2.01217148e-10] [-3.79103023e-09 -5.90591798e-10 -2.01217148e-10] [-3.79103023e-09 5.90591798e-10 -2.01217148e-10] [ 3.79103023e-09 5.90591798e-10 2.01217148e-10] [ 1.85053051e-09 2.17857721e-09 -1.89636447e-09] [-1.85053051e-09 2.17857721e-09 1.89636447e-09] [-1.85053051e-09 -2.17857721e-09 1.89636447e-09] [ 1.85053051e-09 -2.17857721e-09 -1.89636447e-09] [-2.39635007e-09 2.91293753e-09 4.39832959e-09] [ 2.39635007e-09 2.91293753e-09 -4.39832959e-09] [ 2.39635007e-09 -2.91293753e-09 -4.39832959e-09] [-2.39635007e-09 -2.91293753e-09 4.39832959e-09] [-6.40671481e-10 -1.66911734e-09 4.08731261e-09] [ 6.40671481e-10 -1.66911734e-09 -4.08731261e-09] [ 6.40671481e-10 1.66911734e-09 -4.08731261e-09] [-6.40671481e-10 1.66911734e-09 4.08731261e-09]] stress = [ 3.06363745e-11 1.58170526e-11 2.38368250e-12 2.05041297e-30 2.54280927e-11 -3.32676433e-30] energy per atom = -9.179464195422128 =============================================== ==== 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 16:44:57 -424.452890 3.3625 BFGS: 1 16:44:58 -425.177934 2.3889 BFGS: 2 16:44:58 -425.591635 1.0978 BFGS: 3 16:44:58 -425.733193 0.8783 BFGS: 4 16:44:59 -425.817152 0.5556 BFGS: 5 16:44:59 -425.945949 0.5429 BFGS: 6 16:45:00 -426.049590 0.5359 BFGS: 7 16:45:00 -426.137079 0.6007 BFGS: 8 16:45:00 -426.221908 0.5676 BFGS: 9 16:45:01 -426.310188 0.5478 BFGS: 10 16:45:01 -426.403038 0.6206 BFGS: 11 16:45:01 -426.500271 0.6930 BFGS: 12 16:45:01 -426.599574 0.7499 BFGS: 13 16:45:02 -426.696864 0.7918 BFGS: 14 16:45:02 -426.797505 0.8065 BFGS: 15 16:45:03 -426.911076 0.7854 BFGS: 16 16:45:03 -427.030332 0.7263 BFGS: 17 16:45:04 -427.144345 0.6596 BFGS: 18 16:45:04 -427.250501 0.6443 BFGS: 19 16:45:04 -427.348741 0.6590 BFGS: 20 16:45:04 -427.440119 0.6878 BFGS: 21 16:45:04 -427.525640 0.7020 BFGS: 22 16:45:04 -427.606457 0.7064 BFGS: 23 16:45:05 -427.683679 0.7035 BFGS: 24 16:45:05 -427.758086 0.6952 BFGS: 25 16:45:05 -427.830166 0.6831 BFGS: 26 16:45:05 -427.900349 0.6665 BFGS: 27 16:45:06 -427.968872 0.6467 BFGS: 28 16:45:06 -428.035949 0.6241 BFGS: 29 16:45:06 -428.101763 0.5986 BFGS: 30 16:45:06 -428.166173 0.5707 BFGS: 31 16:45:07 -428.229177 0.5397 BFGS: 32 16:45:07 -428.290749 0.5076 BFGS: 33 16:45:08 -428.350650 0.5068 BFGS: 34 16:45:08 -428.408919 0.5161 BFGS: 35 16:45:08 -428.465489 0.5214 BFGS: 36 16:45:08 -428.520531 0.5219 BFGS: 37 16:45:08 -428.573624 0.5180 BFGS: 38 16:45:09 -428.624867 0.5108 BFGS: 39 16:45:09 -428.674383 0.5002 BFGS: 40 16:45:09 -428.722137 0.4870 BFGS: 41 16:45:10 -428.768207 0.4709 BFGS: 42 16:45:10 -428.812755 0.4516 BFGS: 43 16:45:10 -428.855762 0.4296 BFGS: 44 16:45:10 -428.897205 0.4046 BFGS: 45 16:45:10 -428.937170 0.3776 BFGS: 46 16:45:10 -428.976001 0.3486 BFGS: 47 16:45:10 -429.013861 0.3380 BFGS: 48 16:45:10 -429.050880 0.3375 BFGS: 49 16:45:10 -429.087080 0.3354 BFGS: 50 16:45:10 -429.122598 0.3321 BFGS: 51 16:45:10 -429.157440 0.3270 BFGS: 52 16:45:10 -429.191753 0.3206 BFGS: 53 16:45:10 -429.225472 0.3125 BFGS: 54 16:45:10 -429.258650 0.3036 BFGS: 55 16:45:10 -429.291377 0.2939 BFGS: 56 16:45:10 -429.323614 0.2832 BFGS: 57 16:45:10 -429.355289 0.2715 BFGS: 58 16:45:10 -429.386471 0.2585 BFGS: 59 16:45:10 -429.417303 0.2451 BFGS: 60 16:45:10 -429.447734 0.2370 BFGS: 61 16:45:10 -429.477771 0.2320 BFGS: 62 16:45:11 -429.507466 0.2359 BFGS: 63 16:45:11 -429.536743 0.2617 BFGS: 64 16:45:11 -429.566033 0.2872 BFGS: 65 16:45:12 -429.595400 0.3112 BFGS: 66 16:45:12 -429.624820 0.3328 BFGS: 67 16:45:13 -429.654520 0.3509 BFGS: 68 16:45:13 -429.684711 0.3644 BFGS: 69 16:45:13 -429.716437 0.3710 BFGS: 70 16:45:14 -429.750379 0.3666 BFGS: 71 16:45:14 -429.786605 0.3431 BFGS: 72 16:45:14 -429.819590 0.3112 BFGS: 73 16:45:14 -429.857623 0.2715 BFGS: 74 16:45:15 -429.899454 0.2290 BFGS: 75 16:45:15 -429.924341 0.2465 BFGS: 76 16:45:15 -429.939523 0.2492 BFGS: 77 16:45:15 -429.952856 0.2479 BFGS: 78 16:45:15 -429.965284 0.2438 BFGS: 79 16:45:16 -429.977246 0.2381 BFGS: 80 16:45:16 -429.988819 0.2311 BFGS: 81 16:45:16 -430.000128 0.2238 BFGS: 82 16:45:16 -430.011156 0.2157 BFGS: 83 16:45:17 -430.022071 0.2156 BFGS: 84 16:45:17 -430.032916 0.2180 BFGS: 85 16:45:17 -430.043633 0.2201 BFGS: 86 16:45:18 -430.054326 0.2218 BFGS: 87 16:45:18 -430.064940 0.2230 BFGS: 88 16:45:20 -430.075560 0.2235 BFGS: 89 16:45:21 -430.086198 0.2235 BFGS: 90 16:45:21 -430.096874 0.2233 BFGS: 91 16:45:22 -430.107630 0.2228 BFGS: 92 16:45:22 -430.118624 0.2216 BFGS: 93 16:45:22 -430.129739 0.2192 BFGS: 94 16:45:23 -430.140942 0.2158 BFGS: 95 16:45:23 -430.152244 0.2114 BFGS: 96 16:45:23 -430.163639 0.2119 BFGS: 97 16:45:23 -430.175065 0.2139 BFGS: 98 16:45:23 -430.186497 0.2159 BFGS: 99 16:45:23 -430.197934 0.2181 BFGS: 100 16:45:24 -430.209428 0.2204 BFGS: 101 16:45:24 -430.220906 0.2226 BFGS: 102 16:45:24 -430.232879 0.2230 BFGS: 103 16:45:24 -430.245827 0.2206 BFGS: 104 16:45:25 -430.259404 0.2161 BFGS: 105 16:45:25 -430.272179 0.2061 BFGS: 106 16:45:25 -430.283997 0.1849 BFGS: 107 16:45:26 -430.294975 0.1468 BFGS: 108 16:45:26 -430.305170 0.1186 BFGS: 109 16:45:26 -430.314144 0.1133 BFGS: 110 16:45:26 -430.320042 0.1329 BFGS: 111 16:45:27 -430.324435 0.1421 BFGS: 112 16:45:29 -430.329541 0.1317 BFGS: 113 16:45:29 -430.334319 0.1116 BFGS: 114 16:45:30 -430.338657 0.0971 BFGS: 115 16:45:30 -430.343147 0.0886 BFGS: 116 16:45:31 -430.347496 0.0873 BFGS: 117 16:45:32 -430.351874 0.1018 BFGS: 118 16:45:32 -430.356461 0.0974 BFGS: 119 16:45:32 -430.361707 0.0849 BFGS: 120 16:45:32 -430.365789 0.0763 BFGS: 121 16:45:32 -430.368646 0.0857 BFGS: 122 16:45:33 -430.370795 0.0565 BFGS: 123 16:45:33 -430.372726 0.0538 BFGS: 124 16:45:33 -430.374230 0.0458 BFGS: 125 16:45:33 -430.375322 0.0493 BFGS: 126 16:45:34 -430.376331 0.0528 BFGS: 127 16:45:34 -430.377535 0.0522 BFGS: 128 16:45:35 -430.378883 0.0471 BFGS: 129 16:45:35 -430.380138 0.0560 BFGS: 130 16:45:35 -430.381278 0.0523 BFGS: 131 16:45:35 -430.382443 0.0490 BFGS: 132 16:45:35 -430.383673 0.0549 BFGS: 133 16:45:35 -430.384861 0.0558 BFGS: 134 16:45:36 -430.385935 0.0529 BFGS: 135 16:45:36 -430.386918 0.0392 BFGS: 136 16:45:36 -430.387799 0.0314 BFGS: 137 16:45:36 -430.388489 0.0371 BFGS: 138 16:45:37 -430.388998 0.0344 BFGS: 139 16:45:37 -430.389361 0.0239 BFGS: 140 16:45:37 -430.389621 0.0205 BFGS: 141 16:45:37 -430.389808 0.0183 BFGS: 142 16:45:37 -430.389952 0.0177 BFGS: 143 16:45:37 -430.390090 0.0212 BFGS: 144 16:45:38 -430.390253 0.0242 BFGS: 145 16:45:38 -430.390442 0.0258 BFGS: 146 16:45:38 -430.390631 0.0253 BFGS: 147 16:45:39 -430.390817 0.0232 BFGS: 148 16:45:39 -430.391006 0.0204 BFGS: 149 16:45:39 -430.391204 0.0188 BFGS: 150 16:45:40 -430.391398 0.0200 BFGS: 151 16:45:41 -430.391584 0.0237 BFGS: 152 16:45:42 -430.391771 0.0218 BFGS: 153 16:45:42 -430.391970 0.0160 BFGS: 154 16:45:42 -430.392185 0.0227 BFGS: 155 16:45:43 -430.392419 0.0262 BFGS: 156 16:45:43 -430.392671 0.0219 BFGS: 157 16:45:44 -430.392920 0.0161 BFGS: 158 16:45:44 -430.393131 0.0153 BFGS: 159 16:45:45 -430.393316 0.0163 BFGS: 160 16:45:46 -430.393503 0.0191 BFGS: 161 16:45:46 -430.393712 0.0195 BFGS: 162 16:45:47 -430.393921 0.0207 BFGS: 163 16:45:47 -430.394092 0.0179 BFGS: 164 16:45:48 -430.394214 0.0116 BFGS: 165 16:45:49 -430.394294 0.0082 BFGS: 166 16:45:49 -430.394340 0.0052 BFGS: 167 16:45:49 -430.394362 0.0061 BFGS: 168 16:45:50 -430.394377 0.0050 BFGS: 169 16:45:50 -430.394391 0.0049 BFGS: 170 16:45:50 -430.394404 0.0040 BFGS: 171 16:45:50 -430.394412 0.0028 BFGS: 172 16:45:50 -430.394417 0.0027 BFGS: 173 16:45:50 -430.394421 0.0027 BFGS: 174 16:45:51 -430.394428 0.0040 BFGS: 175 16:45:51 -430.394439 0.0058 BFGS: 176 16:45:51 -430.394458 0.0080 BFGS: 177 16:45:51 -430.394479 0.0082 BFGS: 178 16:45:51 -430.394495 0.0055 BFGS: 179 16:45:51 -430.394503 0.0026 BFGS: 180 16:45:51 -430.394506 0.0019 BFGS: 181 16:45:51 -430.394508 0.0016 BFGS: 182 16:45:51 -430.394508 0.0013 BFGS: 183 16:45:51 -430.394509 0.0009 BFGS: 184 16:45:51 -430.394509 0.0006 BFGS: 185 16:45:52 -430.394509 0.0005 BFGS: 186 16:45:52 -430.394509 0.0005 BFGS: 187 16:45:52 -430.394509 0.0005 BFGS: 188 16:45:52 -430.394510 0.0005 BFGS: 189 16:45:52 -430.394510 0.0006 BFGS: 190 16:45:53 -430.394510 0.0006 BFGS: 191 16:45:53 -430.394510 0.0006 BFGS: 192 16:45:53 -430.394510 0.0006 BFGS: 193 16:45:53 -430.394510 0.0007 BFGS: 194 16:45:54 -430.394511 0.0009 BFGS: 195 16:45:54 -430.394511 0.0008 BFGS: 196 16:45:54 -430.394511 0.0005 BFGS: 197 16:45:55 -430.394511 0.0003 BFGS: 198 16:45:55 -430.394511 0.0001 BFGS: 199 16:45:56 -430.394511 0.0000 BFGS: 200 16:45:56 -430.394511 0.0000 BFGS: 201 16:45:56 -430.394511 0.0000 BFGS: 202 16:45:56 -430.394511 0.0000 BFGS: 203 16:45:57 -430.394511 0.0000 BFGS: 204 16:45:57 -430.394511 0.0000 BFGS: 205 16:45:57 -430.394511 0.0000 BFGS: 206 16:45:58 -430.394511 0.0000 BFGS: 207 16:45:58 -430.394511 0.0000 Minimization converged after 207 steps. Maximum force component: 6.455730512729682e-09 eV/Angstrom Maximum stress component: 5.958393159028874e-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 = [[0.28213592 0.27672115 0.03411282] [0.71786408 0.77672115 0.46588718] [0.71786408 0.72327885 0.96588718] [0.28213592 0.22327885 0.53411282] [0.50996264 0.38880112 0.76890068] [0.49003736 0.88880112 0.73109932] [0.49003736 0.61119888 0.23109932] [0.50996264 0.11119888 0.26890068] [0.87240195 0.3914557 0.33580287] [0.12759805 0.8914557 0.16419713] [0.12759805 0.6085443 0.66419713] [0.87240195 0.1085443 0.83580287] [0.57663441 0.32411489 0.00918817] [0.42336559 0.82411489 0.49081183] [0.42336559 0.67588511 0.99081183] [0.57663441 0.17588511 0.50918817] [0.84081278 0.37365696 0.55772051] [0.15918722 0.87365696 0.94227949] [0.15918722 0.62634304 0.44227949] [0.84081278 0.12634304 0.05772051] [0.26610246 0.48001274 0.96414756] [0.73389754 0.98001274 0.53585244] [0.73389754 0.51998726 0.03585244] [0.26610246 0.01998726 0.46414756] [0.46049069 0.40020302 0.53705336] [0.53950931 0.90020302 0.96294664] [0.53950931 0.59979698 0.46294664] [0.46049069 0.09979698 0.03705336] [0.13300188 0.36101193 0.18556998] [0.86699812 0.86101193 0.31443002] [0.86699812 0.63898807 0.81443002] [0.13300188 0.13898807 0.68556998] [0.49384536 0.36932455 0.08356999] [0.50615464 0.86932455 0.41643001] [0.50615464 0.63067545 0.91643001] [0.49384536 0.13067545 0.58356999] [0.49414542 0.36652534 0.43573415] [0.50585458 0.86652534 0.06426585] [0.50585458 0.63347466 0.56426585] [0.49414542 0.13347466 0.93573415] [0.73064575 0.39427591 0.9924341 ] [0.26935425 0.89427591 0.5075659 ] [0.26935425 0.60572409 0.0075659 ] [0.73064575 0.10572409 0.4924341 ] [0.27562182 0.35507136 0.54561872] [0.72437818 0.85507136 0.95438128] [0.72437818 0.64492864 0.45438128] [0.27562182 0.14492864 0.04561872]] cellpar = Cell([[7.738865973322243, -3.795089466708175e-18, -0.29448855357348785], [-6.344689875514685e-18, 12.103716486858517, 6.172457023869537e-18], [-10.8049600995647, 8.055301453024358e-18, 6.6599786858093895]]) forces = [[-1.13714279e-09 1.88683784e-09 1.60393635e-09] [ 1.13714279e-09 1.88683784e-09 -1.60393635e-09] [ 1.13714279e-09 -1.88683784e-09 -1.60393635e-09] [-1.13714279e-09 -1.88683784e-09 1.60393635e-09] [-2.11711361e-09 -1.01873655e-09 -1.01630094e-09] [ 2.11711361e-09 -1.01873655e-09 1.01630094e-09] [ 2.11711361e-09 1.01873655e-09 1.01630094e-09] [-2.11711361e-09 1.01873655e-09 -1.01630094e-09] [-1.20996336e-09 2.40325767e-09 8.30350285e-10] [ 1.20996336e-09 2.40325767e-09 -8.30350285e-10] [ 1.20996336e-09 -2.40325767e-09 -8.30350285e-10] [-1.20996336e-09 -2.40325767e-09 8.30350285e-10] [ 6.97896526e-10 4.91806040e-10 -2.72415810e-09] [-6.97896526e-10 4.91806040e-10 2.72415810e-09] [-6.97896526e-10 -4.91806040e-10 2.72415810e-09] [ 6.97896526e-10 -4.91806040e-10 -2.72415810e-09] [ 4.87817514e-09 -1.17836345e-09 3.53032841e-09] [-4.87817514e-09 -1.17836345e-09 -3.53032841e-09] [-4.87817514e-09 1.17836345e-09 -3.53032841e-09] [ 4.87817514e-09 1.17836345e-09 3.53032841e-09] [ 8.90887610e-10 -8.60474032e-10 3.54457939e-10] [-8.90887610e-10 -8.60474032e-10 -3.54457939e-10] [-8.90887610e-10 8.60474032e-10 -3.54457939e-10] [ 8.90887610e-10 8.60474032e-10 3.54457939e-10] [-1.46734195e-10 1.48311780e-09 -1.58208081e-09] [ 1.46734195e-10 1.48311780e-09 1.58208081e-09] [ 1.46734195e-10 -1.48311780e-09 1.58208081e-09] [-1.46734195e-10 -1.48311780e-09 -1.58208081e-09] [ 1.15248333e-09 -1.08544704e-09 1.94848563e-09] [-1.15248333e-09 -1.08544704e-09 -1.94848563e-09] [-1.15248333e-09 1.08544704e-09 -1.94848563e-09] [ 1.15248333e-09 1.08544704e-09 1.94848563e-09] [ 2.62314119e-09 -6.71728229e-10 1.57200212e-10] [-2.62314119e-09 -6.71728229e-10 -1.57200212e-10] [-2.62314119e-09 6.71728229e-10 -1.57200212e-10] [ 2.62314119e-09 6.71728229e-10 1.57200212e-10] [-6.45573051e-09 -1.11289244e-09 -4.64290649e-09] [ 6.45573051e-09 -1.11289244e-09 4.64290649e-09] [ 6.45573051e-09 1.11289244e-09 4.64290649e-09] [-6.45573051e-09 1.11289244e-09 -4.64290649e-09] [ 1.86540910e-09 2.16457996e-09 -9.52694560e-10] [-1.86540910e-09 2.16457996e-09 9.52694560e-10] [-1.86540910e-09 -2.16457996e-09 9.52694560e-10] [ 1.86540910e-09 -2.16457996e-09 -9.52694560e-10] [ 1.17564584e-09 -7.72254607e-10 1.07584542e-09] [-1.17564584e-09 -7.72254607e-10 -1.07584542e-09] [-1.17564584e-09 7.72254607e-10 -1.07584542e-09] [ 1.17564584e-09 7.72254607e-10 1.07584542e-09]] stress = [-2.41958685e-12 5.95839316e-11 -5.27243539e-12 -5.59565819e-29 -1.54776471e-11 -4.53373124e-29] energy per atom = -8.966552312379106 =============================================== 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