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 15:58:51 -438.728649 1.849416 BFGS: 1 15:58:52 -439.649924 0.871086 BFGS: 2 15:58:52 -439.959257 0.557790 BFGS: 3 15:58:52 -439.990545 0.493887 BFGS: 4 15:58:52 -440.006409 0.468204 BFGS: 5 15:58:52 -440.039103 0.428616 BFGS: 6 15:58:52 -440.079655 0.427811 BFGS: 7 15:58:52 -440.120859 0.479386 BFGS: 8 15:58:52 -440.162312 0.486615 BFGS: 9 15:58:52 -440.202683 0.464019 BFGS: 10 15:58:52 -440.240801 0.423039 BFGS: 11 15:58:52 -440.275833 0.370506 BFGS: 12 15:58:52 -440.307284 0.311349 BFGS: 13 15:58:52 -440.334962 0.248760 BFGS: 14 15:58:52 -440.358826 0.202417 BFGS: 15 15:58:52 -440.379053 0.187974 BFGS: 16 15:58:52 -440.395915 0.168079 BFGS: 17 15:58:52 -440.409873 0.142615 BFGS: 18 15:58:52 -440.421623 0.120245 BFGS: 19 15:58:52 -440.432205 0.132858 BFGS: 20 15:58:52 -440.443146 0.149908 BFGS: 21 15:58:52 -440.456394 0.168784 BFGS: 22 15:58:52 -440.474299 0.175798 BFGS: 23 15:58:52 -440.490027 0.184869 BFGS: 24 15:58:52 -440.504513 0.152566 BFGS: 25 15:58:52 -440.512564 0.142810 BFGS: 26 15:58:53 -440.519379 0.152224 BFGS: 27 15:58:53 -440.526105 0.152439 BFGS: 28 15:58:53 -440.530964 0.144114 BFGS: 29 15:58:53 -440.534691 0.133159 BFGS: 30 15:58:53 -440.538939 0.130705 BFGS: 31 15:58:53 -440.544556 0.125497 BFGS: 32 15:58:53 -440.549154 0.113472 BFGS: 33 15:58:53 -440.552008 0.111645 BFGS: 34 15:58:53 -440.554299 0.111476 BFGS: 35 15:58:53 -440.557792 0.109473 BFGS: 36 15:58:53 -440.563760 0.100476 BFGS: 37 15:58:53 -440.569263 0.103617 BFGS: 38 15:58:53 -440.574600 0.120426 BFGS: 39 15:58:53 -440.579940 0.126590 BFGS: 40 15:58:53 -440.585243 0.124574 BFGS: 41 15:58:53 -440.590431 0.115771 BFGS: 42 15:58:53 -440.595405 0.100852 BFGS: 43 15:58:53 -440.600000 0.080139 BFGS: 44 15:58:53 -440.604029 0.069662 BFGS: 45 15:58:54 -440.607194 0.059598 BFGS: 46 15:58:54 -440.608722 0.047513 BFGS: 47 15:58:54 -440.609430 0.040370 BFGS: 48 15:58:54 -440.610211 0.032123 BFGS: 49 15:58:54 -440.610516 0.030919 BFGS: 50 15:58:54 -440.610803 0.032044 BFGS: 51 15:58:54 -440.611055 0.034071 BFGS: 52 15:58:54 -440.611268 0.035644 BFGS: 53 15:58:54 -440.611435 0.035783 BFGS: 54 15:58:54 -440.611646 0.034572 BFGS: 55 15:58:54 -440.611968 0.031557 BFGS: 56 15:58:54 -440.612377 0.026922 BFGS: 57 15:58:54 -440.612734 0.023229 BFGS: 58 15:58:54 -440.612969 0.020522 BFGS: 59 15:58:54 -440.613146 0.019493 BFGS: 60 15:58:54 -440.613333 0.018157 BFGS: 61 15:58:54 -440.613530 0.015650 BFGS: 62 15:58:55 -440.613694 0.015129 BFGS: 63 15:58:55 -440.613799 0.010079 BFGS: 64 15:58:55 -440.613857 0.008835 BFGS: 65 15:58:55 -440.613896 0.007613 BFGS: 66 15:58:55 -440.613938 0.008949 BFGS: 67 15:58:55 -440.614002 0.010436 BFGS: 68 15:58:55 -440.614094 0.010526 BFGS: 69 15:58:55 -440.614183 0.008343 BFGS: 70 15:58:55 -440.614229 0.007477 BFGS: 71 15:58:55 -440.614244 0.005902 BFGS: 72 15:58:55 -440.614252 0.003947 BFGS: 73 15:58:55 -440.614259 0.002994 BFGS: 74 15:58:55 -440.614264 0.002464 BFGS: 75 15:58:55 -440.614265 0.002150 BFGS: 76 15:58:55 -440.614266 0.002062 BFGS: 77 15:58:55 -440.614267 0.002030 BFGS: 78 15:58:55 -440.614268 0.002017 BFGS: 79 15:58:55 -440.614268 0.002002 BFGS: 80 15:58:55 -440.614269 0.001968 BFGS: 81 15:58:55 -440.614270 0.001898 BFGS: 82 15:58:55 -440.614271 0.001762 BFGS: 83 15:58:56 -440.614272 0.001924 BFGS: 84 15:58:56 -440.614274 0.002061 BFGS: 85 15:58:56 -440.614275 0.001859 BFGS: 86 15:58:56 -440.614276 0.001150 BFGS: 87 15:58:56 -440.614277 0.000845 BFGS: 88 15:58:56 -440.614277 0.000864 BFGS: 89 15:58:57 -440.614278 0.000866 BFGS: 90 15:58:57 -440.614279 0.001001 BFGS: 91 15:58:58 -440.614280 0.001119 BFGS: 92 15:58:58 -440.614280 0.001033 BFGS: 93 15:58:59 -440.614281 0.000754 BFGS: 94 15:58:59 -440.614281 0.000594 BFGS: 95 15:59:00 -440.614281 0.000486 BFGS: 96 15:59:00 -440.614281 0.000358 BFGS: 97 15:59:01 -440.614281 0.000233 BFGS: 98 15:59:02 -440.614281 0.000113 BFGS: 99 15:59:02 -440.614281 0.000072 BFGS: 100 15:59:03 -440.614281 0.000056 BFGS: 101 15:59:03 -440.614281 0.000053 BFGS: 102 15:59:04 -440.614281 0.000054 BFGS: 103 15:59:05 -440.614281 0.000072 BFGS: 104 15:59:05 -440.614281 0.000088 BFGS: 105 15:59:05 -440.614281 0.000085 BFGS: 106 15:59:06 -440.614281 0.000086 BFGS: 107 15:59:07 -440.614281 0.000065 BFGS: 108 15:59:07 -440.614281 0.000043 BFGS: 109 15:59:07 -440.614281 0.000037 BFGS: 110 15:59:07 -440.614281 0.000040 BFGS: 111 15:59:08 -440.614281 0.000049 BFGS: 112 15:59:09 -440.614281 0.000053 BFGS: 113 15:59:09 -440.614281 0.000051 BFGS: 114 15:59:10 -440.614281 0.000040 BFGS: 115 15:59:11 -440.614281 0.000027 BFGS: 116 15:59:12 -440.614281 0.000014 BFGS: 117 15:59:13 -440.614281 0.000012 BFGS: 118 15:59:13 -440.614281 0.000005 BFGS: 119 15:59:14 -440.614281 0.000001 BFGS: 120 15:59:15 -440.614281 0.000000 BFGS: 121 15:59:16 -440.614281 0.000000 BFGS: 122 15:59:16 -440.614281 0.000000 BFGS: 123 15:59:17 -440.614281 0.000000 BFGS: 124 15:59:17 -440.614281 0.000000 BFGS: 125 15:59:17 -440.614281 0.000000 BFGS: 126 15:59:17 -440.614281 0.000000 Minimization converged after 126 steps. Maximum force component: 5.946131906298112e-09 eV/Angstrom Maximum stress component: 3.0631022637311446e-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 6.57136059e-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([[7.040812224607789, -1.3731658812301627e-18, -0.0838993781877748], [-2.4029707762466856e-18, 12.438516107763734, 1.4474587992650864e-18], [-3.596922175965049, 1.4261634954913948e-18, 6.2403000119274195]]) forces = [[ 1.59736027e-10 5.94613191e-09 -8.70477655e-10] [-1.59736027e-10 5.94613191e-09 8.70477655e-10] [-1.59736027e-10 -5.94613191e-09 8.70477655e-10] [ 1.59736027e-10 -5.94613191e-09 -8.70477655e-10] [ 8.48080776e-10 -1.74058604e-09 -3.70412505e-09] [-8.48080776e-10 -1.74058604e-09 3.70412505e-09] [-8.48080776e-10 1.74058604e-09 3.70412505e-09] [ 8.48080776e-10 1.74058604e-09 -3.70412505e-09] [-1.72771943e-09 2.61667392e-09 5.86355545e-09] [ 1.72771943e-09 2.61667392e-09 -5.86355545e-09] [ 1.72771943e-09 -2.61667392e-09 -5.86355545e-09] [-1.72771943e-09 -2.61667392e-09 5.86355545e-09] [-1.33466738e-09 -2.10542343e-09 5.31616571e-09] [ 1.33466738e-09 -2.10542343e-09 -5.31616571e-09] [ 1.33466738e-09 2.10542343e-09 -5.31616571e-09] [-1.33466738e-09 2.10542343e-09 5.31616571e-09] [-6.73123068e-10 2.74227240e-09 -3.52114040e-09] [ 6.73123068e-10 2.74227240e-09 3.52114040e-09] [ 6.73123068e-10 -2.74227240e-09 3.52114040e-09] [-6.73123068e-10 -2.74227240e-09 -3.52114040e-09] [ 1.15079754e-09 -5.87223513e-09 8.29922293e-11] [-1.15079754e-09 -5.87223513e-09 -8.29922293e-11] [-1.15079754e-09 5.87223513e-09 -8.29922293e-11] [ 1.15079754e-09 5.87223513e-09 8.29922293e-11] [-1.20271158e-09 9.10292147e-10 -1.34414719e-09] [ 1.20271158e-09 9.10292147e-10 1.34414719e-09] [ 1.20271158e-09 -9.10292147e-10 1.34414719e-09] [-1.20271158e-09 -9.10292147e-10 -1.34414719e-09] [-3.73666062e-09 -8.28489999e-10 3.66062360e-09] [ 3.73666062e-09 -8.28489999e-10 -3.66062360e-09] [ 3.73666062e-09 8.28489999e-10 -3.66062360e-09] [-3.73666062e-09 8.28489999e-10 3.66062360e-09] [ 3.79113517e-09 -5.90530735e-10 2.01118232e-10] [-3.79113517e-09 -5.90530735e-10 -2.01118232e-10] [-3.79113517e-09 5.90530735e-10 -2.01118232e-10] [ 3.79113517e-09 5.90530735e-10 2.01118232e-10] [ 1.85041886e-09 2.17852969e-09 -1.89635897e-09] [-1.85041886e-09 2.17852969e-09 1.89635897e-09] [-1.85041886e-09 -2.17852969e-09 1.89635897e-09] [ 1.85041886e-09 -2.17852969e-09 -1.89635897e-09] [-2.39627416e-09 2.91305287e-09 4.39833353e-09] [ 2.39627416e-09 2.91305287e-09 -4.39833353e-09] [ 2.39627416e-09 -2.91305287e-09 -4.39833353e-09] [-2.39627416e-09 -2.91305287e-09 4.39833353e-09] [-6.40846212e-10 -1.66899856e-09 4.08724526e-09] [ 6.40846212e-10 -1.66899856e-09 -4.08724526e-09] [ 6.40846212e-10 1.66899856e-09 -4.08724526e-09] [-6.40846212e-10 1.66899856e-09 4.08724526e-09]] stress = [ 3.06310226e-11 1.58144046e-11 2.38056834e-12 2.21317671e-30 2.54270461e-11 -3.58983654e-30] energy per atom = -9.179464195422119 =============================================== ==== 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 15:59:32 -424.452890 3.362513 BFGS: 1 15:59:32 -425.177934 2.388940 BFGS: 2 15:59:32 -425.591635 1.097849 BFGS: 3 15:59:32 -425.733193 0.878276 BFGS: 4 15:59:33 -425.817152 0.555623 BFGS: 5 15:59:33 -425.945949 0.542923 BFGS: 6 15:59:34 -426.049590 0.535904 BFGS: 7 15:59:35 -426.137079 0.600668 BFGS: 8 15:59:36 -426.221908 0.567627 BFGS: 9 15:59:36 -426.310188 0.547822 BFGS: 10 15:59:36 -426.403038 0.620585 BFGS: 11 15:59:37 -426.500271 0.692997 BFGS: 12 15:59:37 -426.599574 0.749863 BFGS: 13 15:59:37 -426.696864 0.791816 BFGS: 14 15:59:37 -426.797505 0.806493 BFGS: 15 15:59:37 -426.911076 0.785448 BFGS: 16 15:59:37 -427.030332 0.726341 BFGS: 17 15:59:38 -427.144345 0.659643 BFGS: 18 15:59:38 -427.250501 0.644292 BFGS: 19 15:59:38 -427.348741 0.659038 BFGS: 20 15:59:38 -427.440119 0.687758 BFGS: 21 15:59:38 -427.525640 0.702033 BFGS: 22 15:59:38 -427.606457 0.706441 BFGS: 23 15:59:39 -427.683679 0.703524 BFGS: 24 15:59:39 -427.758086 0.695168 BFGS: 25 15:59:39 -427.830166 0.683143 BFGS: 26 15:59:39 -427.900349 0.666484 BFGS: 27 15:59:39 -427.968872 0.646670 BFGS: 28 15:59:40 -428.035949 0.624114 BFGS: 29 15:59:40 -428.101763 0.598607 BFGS: 30 15:59:40 -428.166173 0.570657 BFGS: 31 15:59:40 -428.229177 0.539721 BFGS: 32 15:59:40 -428.290749 0.507561 BFGS: 33 15:59:40 -428.350650 0.506785 BFGS: 34 15:59:41 -428.408919 0.516123 BFGS: 35 15:59:41 -428.465489 0.521371 BFGS: 36 15:59:41 -428.520531 0.521912 BFGS: 37 15:59:41 -428.573624 0.518029 BFGS: 38 15:59:41 -428.624867 0.510771 BFGS: 39 15:59:41 -428.674383 0.500242 BFGS: 40 15:59:41 -428.722137 0.486991 BFGS: 41 15:59:41 -428.768207 0.470880 BFGS: 42 15:59:41 -428.812755 0.451644 BFGS: 43 15:59:41 -428.855762 0.429647 BFGS: 44 15:59:42 -428.897205 0.404587 BFGS: 45 15:59:42 -428.937170 0.377640 BFGS: 46 15:59:42 -428.976001 0.348568 BFGS: 47 15:59:42 -429.013861 0.337972 BFGS: 48 15:59:42 -429.050880 0.337461 BFGS: 49 15:59:42 -429.087080 0.335403 BFGS: 50 15:59:42 -429.122598 0.332077 BFGS: 51 15:59:42 -429.157440 0.327030 BFGS: 52 15:59:42 -429.191753 0.320557 BFGS: 53 15:59:42 -429.225472 0.312548 BFGS: 54 15:59:42 -429.258650 0.303649 BFGS: 55 15:59:42 -429.291377 0.293913 BFGS: 56 15:59:42 -429.323614 0.283239 BFGS: 57 15:59:43 -429.355289 0.271541 BFGS: 58 15:59:43 -429.386471 0.258540 BFGS: 59 15:59:43 -429.417303 0.245074 BFGS: 60 15:59:43 -429.447734 0.237017 BFGS: 61 15:59:43 -429.477771 0.231950 BFGS: 62 15:59:43 -429.507466 0.235865 BFGS: 63 15:59:43 -429.536743 0.261683 BFGS: 64 15:59:43 -429.566033 0.287178 BFGS: 65 15:59:43 -429.595400 0.311156 BFGS: 66 15:59:43 -429.624820 0.332800 BFGS: 67 15:59:43 -429.654520 0.350920 BFGS: 68 15:59:44 -429.684711 0.364389 BFGS: 69 15:59:44 -429.716437 0.371047 BFGS: 70 15:59:44 -429.750379 0.366594 BFGS: 71 15:59:44 -429.786605 0.343101 BFGS: 72 15:59:44 -429.819590 0.311171 BFGS: 73 15:59:44 -429.857623 0.271549 BFGS: 74 15:59:44 -429.899454 0.228991 BFGS: 75 15:59:44 -429.924341 0.246493 BFGS: 76 15:59:45 -429.939523 0.249211 BFGS: 77 15:59:46 -429.952856 0.247909 BFGS: 78 15:59:46 -429.965284 0.243801 BFGS: 79 15:59:47 -429.977246 0.238052 BFGS: 80 15:59:47 -429.988819 0.231145 BFGS: 81 15:59:48 -430.000128 0.223789 BFGS: 82 15:59:48 -430.011156 0.215745 BFGS: 83 15:59:49 -430.022071 0.215589 BFGS: 84 15:59:49 -430.032916 0.217966 BFGS: 85 15:59:50 -430.043633 0.220054 BFGS: 86 15:59:51 -430.054326 0.221766 BFGS: 87 15:59:51 -430.064940 0.222965 BFGS: 88 15:59:52 -430.075560 0.223517 BFGS: 89 15:59:53 -430.086198 0.223474 BFGS: 90 15:59:53 -430.096874 0.223289 BFGS: 91 15:59:54 -430.107630 0.222848 BFGS: 92 15:59:54 -430.118624 0.221578 BFGS: 93 15:59:55 -430.129739 0.219223 BFGS: 94 15:59:55 -430.140942 0.215786 BFGS: 95 15:59:56 -430.152244 0.211360 BFGS: 96 15:59:56 -430.163639 0.211905 BFGS: 97 15:59:57 -430.175065 0.213949 BFGS: 98 15:59:58 -430.186497 0.215936 BFGS: 99 15:59:58 -430.197934 0.218063 BFGS: 100 15:59:58 -430.209428 0.220424 BFGS: 101 15:59:58 -430.220906 0.222592 BFGS: 102 15:59:58 -430.232879 0.222960 BFGS: 103 15:59:58 -430.245827 0.220564 BFGS: 104 15:59:58 -430.259404 0.216149 BFGS: 105 15:59:58 -430.272179 0.206081 BFGS: 106 15:59:58 -430.283997 0.184935 BFGS: 107 15:59:58 -430.294975 0.146843 BFGS: 108 15:59:58 -430.305170 0.118646 BFGS: 109 15:59:58 -430.314144 0.113273 BFGS: 110 15:59:58 -430.320042 0.132881 BFGS: 111 15:59:59 -430.324435 0.142095 BFGS: 112 15:59:59 -430.329541 0.131709 BFGS: 113 15:59:59 -430.334319 0.111620 BFGS: 114 15:59:59 -430.338657 0.097145 BFGS: 115 15:59:59 -430.343147 0.088626 BFGS: 116 15:59:59 -430.347496 0.087291 BFGS: 117 15:59:59 -430.351874 0.101847 BFGS: 118 15:59:59 -430.356461 0.097385 BFGS: 119 15:59:59 -430.361707 0.084916 BFGS: 120 15:59:59 -430.365789 0.076325 BFGS: 121 15:59:59 -430.368646 0.085699 BFGS: 122 15:59:59 -430.370795 0.056502 BFGS: 123 15:59:59 -430.372726 0.053754 BFGS: 124 15:59:59 -430.374230 0.045793 BFGS: 125 15:59:59 -430.375322 0.049335 BFGS: 126 15:59:59 -430.376331 0.052754 BFGS: 127 15:59:59 -430.377535 0.052169 BFGS: 128 15:59:59 -430.378883 0.047135 BFGS: 129 16:00:00 -430.380138 0.056039 BFGS: 130 16:00:00 -430.381278 0.052320 BFGS: 131 16:00:00 -430.382443 0.049013 BFGS: 132 16:00:00 -430.383673 0.054912 BFGS: 133 16:00:00 -430.384861 0.055762 BFGS: 134 16:00:00 -430.385935 0.052906 BFGS: 135 16:00:00 -430.386918 0.039214 BFGS: 136 16:00:00 -430.387799 0.031381 BFGS: 137 16:00:00 -430.388489 0.037136 BFGS: 138 16:00:00 -430.388998 0.034441 BFGS: 139 16:00:00 -430.389361 0.023930 BFGS: 140 16:00:00 -430.389621 0.020451 BFGS: 141 16:00:01 -430.389808 0.018293 BFGS: 142 16:00:01 -430.389952 0.017680 BFGS: 143 16:00:01 -430.390090 0.021164 BFGS: 144 16:00:02 -430.390253 0.024213 BFGS: 145 16:00:02 -430.390442 0.025829 BFGS: 146 16:00:02 -430.390631 0.025305 BFGS: 147 16:00:02 -430.390817 0.023155 BFGS: 148 16:00:03 -430.391006 0.020438 BFGS: 149 16:00:03 -430.391204 0.018807 BFGS: 150 16:00:03 -430.391398 0.019958 BFGS: 151 16:00:04 -430.391584 0.023741 BFGS: 152 16:00:04 -430.391771 0.021785 BFGS: 153 16:00:04 -430.391970 0.015985 BFGS: 154 16:00:04 -430.392185 0.022738 BFGS: 155 16:00:04 -430.392419 0.026168 BFGS: 156 16:00:05 -430.392671 0.021918 BFGS: 157 16:00:05 -430.392920 0.016126 BFGS: 158 16:00:05 -430.393131 0.015264 BFGS: 159 16:00:05 -430.393316 0.016332 BFGS: 160 16:00:05 -430.393503 0.019086 BFGS: 161 16:00:06 -430.393712 0.019489 BFGS: 162 16:00:06 -430.393921 0.020702 BFGS: 163 16:00:06 -430.394092 0.017908 BFGS: 164 16:00:06 -430.394214 0.011568 BFGS: 165 16:00:07 -430.394294 0.008233 BFGS: 166 16:00:08 -430.394340 0.005206 BFGS: 167 16:00:09 -430.394362 0.006134 BFGS: 168 16:00:10 -430.394377 0.004987 BFGS: 169 16:00:10 -430.394391 0.004890 BFGS: 170 16:00:11 -430.394404 0.004041 BFGS: 171 16:00:12 -430.394412 0.002803 BFGS: 172 16:00:13 -430.394417 0.002708 BFGS: 173 16:00:13 -430.394421 0.002708 BFGS: 174 16:00:14 -430.394428 0.004041 BFGS: 175 16:00:14 -430.394439 0.005841 BFGS: 176 16:00:15 -430.394458 0.008047 BFGS: 177 16:00:15 -430.394479 0.008154 BFGS: 178 16:00:16 -430.394495 0.005490 BFGS: 179 16:00:17 -430.394503 0.002558 BFGS: 180 16:00:17 -430.394506 0.001854 BFGS: 181 16:00:18 -430.394508 0.001558 BFGS: 182 16:00:18 -430.394508 0.001331 BFGS: 183 16:00:18 -430.394509 0.000885 BFGS: 184 16:00:19 -430.394509 0.000563 BFGS: 185 16:00:19 -430.394509 0.000518 BFGS: 186 16:00:21 -430.394509 0.000539 BFGS: 187 16:00:22 -430.394509 0.000543 BFGS: 188 16:00:23 -430.394510 0.000530 BFGS: 189 16:00:23 -430.394510 0.000551 BFGS: 190 16:00:23 -430.394510 0.000594 BFGS: 191 16:00:23 -430.394510 0.000624 BFGS: 192 16:00:23 -430.394510 0.000612 BFGS: 193 16:00:24 -430.394510 0.000684 BFGS: 194 16:00:25 -430.394511 0.000871 BFGS: 195 16:00:25 -430.394511 0.000783 BFGS: 196 16:00:25 -430.394511 0.000464 BFGS: 197 16:00:26 -430.394511 0.000266 BFGS: 198 16:00:26 -430.394511 0.000123 BFGS: 199 16:00:27 -430.394511 0.000050 BFGS: 200 16:00:27 -430.394511 0.000016 BFGS: 201 16:00:27 -430.394511 0.000005 BFGS: 202 16:00:28 -430.394511 0.000002 BFGS: 203 16:00:28 -430.394511 0.000000 BFGS: 204 16:00:28 -430.394511 0.000000 BFGS: 205 16:00:29 -430.394511 0.000000 BFGS: 206 16:00:29 -430.394511 0.000000 BFGS: 207 16:00:29 -430.394511 0.000000 Minimization converged after 207 steps. Maximum force component: 6.456896713738723e-09 eV/Angstrom Maximum stress component: 5.958772462402909e-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([[7.7388659733222465, -4.37105740470662e-18, -0.29448855357321163], [-7.510935543821451e-18, 12.10371648685852, 3.1907092339923905e-17], [-10.804960099564925, 2.1189771790476528e-17, 6.659978685809004]]) forces = [[-1.13726803e-09 1.88683580e-09 1.60393067e-09] [ 1.13726803e-09 1.88683580e-09 -1.60393067e-09] [ 1.13726803e-09 -1.88683580e-09 -1.60393067e-09] [-1.13726803e-09 -1.88683580e-09 1.60393067e-09] [-2.11717493e-09 -1.01863809e-09 -1.01620584e-09] [ 2.11717493e-09 -1.01863809e-09 1.01620584e-09] [ 2.11717493e-09 1.01863809e-09 1.01620584e-09] [-2.11717493e-09 1.01863809e-09 -1.01620584e-09] [-1.20989322e-09 2.40328974e-09 8.30815170e-10] [ 1.20989322e-09 2.40328974e-09 -8.30815170e-10] [ 1.20989322e-09 -2.40328974e-09 -8.30815170e-10] [-1.20989322e-09 -2.40328974e-09 8.30815170e-10] [ 6.98405025e-10 4.91883201e-10 -2.72430237e-09] [-6.98405025e-10 4.91883201e-10 2.72430237e-09] [-6.98405025e-10 -4.91883201e-10 2.72430237e-09] [ 6.98405025e-10 -4.91883201e-10 -2.72430237e-09] [ 4.87900310e-09 -1.17829073e-09 3.53068233e-09] [-4.87900310e-09 -1.17829073e-09 -3.53068233e-09] [-4.87900310e-09 1.17829073e-09 -3.53068233e-09] [ 4.87900310e-09 1.17829073e-09 3.53068233e-09] [ 8.90442630e-10 -8.59494968e-10 3.54453374e-10] [-8.90442630e-10 -8.59494968e-10 -3.54453374e-10] [-8.90442630e-10 8.59494968e-10 -3.54453374e-10] [ 8.90442630e-10 8.59494968e-10 3.54453374e-10] [-1.46264931e-10 1.48308099e-09 -1.58231087e-09] [ 1.46264931e-10 1.48308099e-09 1.58231087e-09] [ 1.46264931e-10 -1.48308099e-09 1.58231087e-09] [-1.46264931e-10 -1.48308099e-09 -1.58231087e-09] [ 1.15232728e-09 -1.08536027e-09 1.94797802e-09] [-1.15232728e-09 -1.08536027e-09 -1.94797802e-09] [-1.15232728e-09 1.08536027e-09 -1.94797802e-09] [ 1.15232728e-09 1.08536027e-09 1.94797802e-09] [ 2.62323434e-09 -6.71949274e-10 1.57150226e-10] [-2.62323434e-09 -6.71949274e-10 -1.57150226e-10] [-2.62323434e-09 6.71949274e-10 -1.57150226e-10] [ 2.62323434e-09 6.71949274e-10 1.57150226e-10] [-6.45689671e-09 -1.11282850e-09 -4.64271045e-09] [ 6.45689671e-09 -1.11282850e-09 4.64271045e-09] [ 6.45689671e-09 1.11282850e-09 4.64271045e-09] [-6.45689671e-09 1.11282850e-09 -4.64271045e-09] [ 1.86491559e-09 2.16493217e-09 -9.52244647e-10] [-1.86491559e-09 2.16493217e-09 9.52244647e-10] [-1.86491559e-09 -2.16493217e-09 9.52244647e-10] [ 1.86491559e-09 -2.16493217e-09 -9.52244647e-10] [ 1.17557666e-09 -7.72254788e-10 1.07548751e-09] [-1.17557666e-09 -7.72254788e-10 -1.07548751e-09] [-1.17557666e-09 7.72254788e-10 -1.07548751e-09] [ 1.17557666e-09 7.72254788e-10 1.07548751e-09]] stress = [-2.42362830e-12 5.95877246e-11 -5.28039255e-12 -6.62461517e-29 -1.54803199e-11 -5.36765015e-29] energy per atom = -8.966552312379116 =============================================== 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