element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_64_cdef_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0872', '1.1380403', '0.99722687', '0.80695955', '0.38246013', '0.33281708', '0.38665552', '0.67313992', '0.13368165', '0.59041421'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.80695955 0. 0. ] [0.25 0.38246013 0.25 ] [0. 0.33281708 0.38665552] [0.67313992 0.13368165 0.59041421]] spacegroup = 64 cell = [[9.0872, 0, 0], [0, 10.3416, 0], [0, 0, 9.062]] ========================================= Step Time Energy fmax BFGS: 0 09:09:11 -428.949459 0.4923 BFGS: 1 09:09:11 -429.001325 0.3877 BFGS: 2 09:09:11 -429.038710 0.2980 BFGS: 3 09:09:11 -429.047788 0.2727 BFGS: 4 09:09:11 -429.058776 0.2539 BFGS: 5 09:09:11 -429.070961 0.2400 BFGS: 6 09:09:11 -429.097813 0.2653 BFGS: 7 09:09:11 -429.125363 0.3249 BFGS: 8 09:09:11 -429.153910 0.3462 BFGS: 9 09:09:11 -429.182480 0.3422 BFGS: 10 09:09:11 -429.209981 0.3206 BFGS: 11 09:09:11 -429.235433 0.2870 BFGS: 12 09:09:11 -429.258118 0.2448 BFGS: 13 09:09:11 -429.277525 0.1966 BFGS: 14 09:09:11 -429.293001 0.1544 BFGS: 15 09:09:11 -429.304685 0.1993 BFGS: 16 09:09:11 -429.312914 0.2416 BFGS: 17 09:09:11 -429.318778 0.2790 BFGS: 18 09:09:11 -429.323689 0.2924 BFGS: 19 09:09:11 -429.335717 0.2924 BFGS: 20 09:09:11 -429.348345 0.2591 BFGS: 21 09:09:11 -429.357822 0.2337 BFGS: 22 09:09:11 -429.366338 0.2437 BFGS: 23 09:09:11 -429.374878 0.2513 BFGS: 24 09:09:11 -429.384468 0.2592 BFGS: 25 09:09:11 -429.394772 0.2673 BFGS: 26 09:09:11 -429.403976 0.2719 BFGS: 27 09:09:11 -429.413492 0.2751 BFGS: 28 09:09:11 -429.423025 0.2787 BFGS: 29 09:09:11 -429.432535 0.2807 BFGS: 30 09:09:11 -429.442161 0.2805 BFGS: 31 09:09:11 -429.451892 0.2783 BFGS: 32 09:09:11 -429.461600 0.2747 BFGS: 33 09:09:11 -429.471289 0.2696 BFGS: 34 09:09:11 -429.480918 0.2628 BFGS: 35 09:09:11 -429.490517 0.2548 BFGS: 36 09:09:11 -429.499976 0.2457 BFGS: 37 09:09:11 -429.509269 0.2351 BFGS: 38 09:09:11 -429.518461 0.2233 BFGS: 39 09:09:11 -429.527361 0.2111 BFGS: 40 09:09:11 -429.535970 0.1983 BFGS: 41 09:09:11 -429.544209 0.1836 BFGS: 42 09:09:11 -429.552126 0.1724 BFGS: 43 09:09:11 -429.559730 0.1592 BFGS: 44 09:09:11 -429.566711 0.1440 BFGS: 45 09:09:11 -429.573094 0.1270 BFGS: 46 09:09:11 -429.578723 0.1085 BFGS: 47 09:09:11 -429.583567 0.0883 BFGS: 48 09:09:11 -429.587517 0.0664 BFGS: 49 09:09:11 -429.590510 0.0476 BFGS: 50 09:09:11 -429.592422 0.0461 BFGS: 51 09:09:11 -429.593113 0.0406 BFGS: 52 09:09:11 -429.593650 0.0293 BFGS: 53 09:09:11 -429.594123 0.0220 BFGS: 54 09:09:11 -429.594246 0.0247 BFGS: 55 09:09:11 -429.594285 0.0253 BFGS: 56 09:09:11 -429.594317 0.0263 BFGS: 57 09:09:11 -429.594382 0.0261 BFGS: 58 09:09:11 -429.594479 0.0253 BFGS: 59 09:09:11 -429.594615 0.0226 BFGS: 60 09:09:11 -429.594815 0.0218 BFGS: 61 09:09:11 -429.595164 0.0202 BFGS: 62 09:09:11 -429.595578 0.0131 BFGS: 63 09:09:11 -429.595862 0.0060 BFGS: 64 09:09:11 -429.595937 0.0026 BFGS: 65 09:09:11 -429.595944 0.0006 BFGS: 66 09:09:11 -429.595944 0.0001 BFGS: 67 09:09:11 -429.595944 0.0000 BFGS: 68 09:09:11 -429.595944 0.0000 BFGS: 69 09:09:11 -429.595944 0.0000 BFGS: 70 09:09:12 -429.595944 0.0000 BFGS: 71 09:09:12 -429.595944 0.0000 BFGS: 72 09:09:12 -429.595944 0.0000 BFGS: 73 09:09:12 -429.595944 0.0000 Minimization converged after 73 steps. Maximum force component: 5.606641227673404e-09 eV/Angstrom Maximum stress component: 2.405380803507821e-10 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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 7.75999235e-36] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.20413426e-36] [8.40391935e-01 8.58840431e-17 7.26246583e-37] [1.59608065e-01 5.00000000e-01 5.00000000e-01] [3.40391935e-01 5.00000000e-01 0.00000000e+00] [6.59608065e-01 8.58840431e-17 5.00000000e-01] [1.59608065e-01 8.58840431e-17 0.00000000e+00] [8.40391935e-01 5.00000000e-01 5.00000000e-01] [6.59608065e-01 5.00000000e-01 7.07845046e-37] [3.40391935e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 3.92848583e-01 2.50000000e-01] [7.50000000e-01 1.07151417e-01 7.50000000e-01] [7.50000000e-01 8.92848583e-01 2.50000000e-01] [2.50000000e-01 6.07151417e-01 7.50000000e-01] [7.50000000e-01 6.07151417e-01 7.50000000e-01] [2.50000000e-01 8.92848583e-01 2.50000000e-01] [2.50000000e-01 1.07151417e-01 7.50000000e-01] [7.50000000e-01 3.92848583e-01 2.50000000e-01] [1.00000000e+00 3.13923806e-01 3.69690076e-01] [1.00000000e+00 1.86076194e-01 8.69690076e-01] [1.00000000e+00 8.13923806e-01 1.30309924e-01] [1.00000000e+00 6.86076194e-01 6.30309924e-01] [5.00000000e-01 8.13923806e-01 3.69690076e-01] [5.00000000e-01 6.86076194e-01 8.69690076e-01] [5.00000000e-01 3.13923806e-01 1.30309924e-01] [5.00000000e-01 1.86076194e-01 6.30309924e-01] [6.65090864e-01 1.37478886e-01 5.96040018e-01] [3.34909136e-01 3.62521114e-01 9.60400183e-02] [3.34909136e-01 6.37478886e-01 9.03959982e-01] [6.65090864e-01 8.62521114e-01 4.03959982e-01] [1.65090864e-01 6.37478886e-01 5.96040018e-01] [8.34909136e-01 8.62521114e-01 9.60400183e-02] [8.34909136e-01 1.37478886e-01 9.03959982e-01] [1.65090864e-01 3.62521114e-01 4.03959982e-01] [3.34909136e-01 8.62521114e-01 4.03959982e-01] [6.65090864e-01 6.37478886e-01 9.03959982e-01] [6.65090864e-01 3.62521114e-01 9.60400183e-02] [3.34909136e-01 1.37478886e-01 5.96040018e-01] [8.34909136e-01 3.62521114e-01 4.03959982e-01] [1.65090864e-01 1.37478886e-01 9.03959982e-01] [1.65090864e-01 8.62521114e-01 9.60400183e-02] [8.34909136e-01 6.37478886e-01 5.96040018e-01]] cellpar = Cell([[9.134556093285994, 6.020725289197562e-37, 0.0], [4.5723341234634955e-36, 9.908792453218384, 0.0], [0.0, 0.0, 8.924883389070633]]) forces = [[-3.15257871e-30 2.44270593e-30 -1.76012290e-30] [-3.60294709e-30 -2.59537505e-30 0.00000000e+00] [-2.25184193e-30 -9.77082373e-31 0.00000000e+00] [-1.80147355e-30 1.95416475e-30 0.00000000e+00] [-1.80147355e-30 -3.90832949e-30 0.00000000e+00] [ 2.70221032e-30 9.77082373e-31 -1.76012290e-30] [ 2.19554589e-30 1.95416475e-30 1.54010754e-30] [-9.00736774e-31 1.22135297e-31 1.76012290e-30] [-1.66386919e-09 9.77082373e-31 0.00000000e+00] [ 1.66386919e-09 1.09668157e-46 4.40030724e-31] [-1.66386919e-09 4.88541187e-31 0.00000000e+00] [ 1.66386919e-09 1.09668157e-46 0.00000000e+00] [ 1.66386919e-09 1.09668157e-46 -8.80061449e-31] [-1.66386919e-09 -1.09668157e-46 4.40030724e-31] [ 1.66386919e-09 -4.88541187e-31 -8.80061449e-31] [-1.66386919e-09 -1.09668157e-46 8.80061449e-31] [-3.12079102e-46 -6.76312572e-10 0.00000000e+00] [ 9.00736774e-31 6.76312572e-10 1.76012290e-30] [-3.12079102e-46 -6.76312572e-10 -3.52024579e-30] [-9.00736774e-31 6.76312572e-10 1.76012290e-30] [ 6.75552580e-31 6.76312572e-10 8.80061449e-31] [-3.12079102e-46 -6.76312572e-10 0.00000000e+00] [ 3.12079102e-46 6.76312572e-10 2.64018435e-30] [-3.12079102e-46 -6.76312572e-10 0.00000000e+00] [-8.06539240e-48 -1.74786657e-11 -1.42830339e-09] [ 8.06539240e-48 1.74786657e-11 -1.42830339e-09] [-8.06539240e-48 -1.74786657e-11 1.42830339e-09] [ 8.06539240e-48 1.74786657e-11 1.42830339e-09] [-8.06539240e-48 -1.74786657e-11 -1.42830339e-09] [ 8.06539240e-48 1.74786657e-11 -1.42830339e-09] [-8.06539240e-48 -1.74786657e-11 1.42830339e-09] [ 8.06539240e-48 1.74786657e-11 1.42830339e-09] [-5.60664123e-09 4.84039369e-09 3.61488856e-09] [ 5.60664123e-09 -4.84039369e-09 3.61488856e-09] [ 5.60664123e-09 4.84039369e-09 -3.61488856e-09] [-5.60664123e-09 -4.84039369e-09 -3.61488856e-09] [-5.60664123e-09 4.84039369e-09 3.61488856e-09] [ 5.60664123e-09 -4.84039369e-09 3.61488856e-09] [ 5.60664123e-09 4.84039369e-09 -3.61488856e-09] [-5.60664123e-09 -4.84039369e-09 -3.61488856e-09] [ 5.60664123e-09 -4.84039369e-09 -3.61488856e-09] [-5.60664123e-09 4.84039369e-09 -3.61488856e-09] [-5.60664123e-09 -4.84039369e-09 3.61488856e-09] [ 5.60664123e-09 4.84039369e-09 3.61488856e-09] [ 5.60664123e-09 -4.84039369e-09 -3.61488856e-09] [-5.60664123e-09 4.84039369e-09 -3.61488856e-09] [-5.60664123e-09 -4.84039369e-09 3.61488856e-09] [ 5.60664123e-09 4.84039369e-09 3.61488856e-09]] stress = [ 2.40538080e-10 -1.48026712e-10 1.74443342e-10 0.00000000e+00 0.00000000e+00 -1.91369937e-46] energy per atom = -8.949915497875779 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0