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 15:07:06 -428.949459 0.492284 BFGS: 1 15:07:07 -429.001325 0.387707 BFGS: 2 15:07:07 -429.038710 0.298048 BFGS: 3 15:07:07 -429.047788 0.272735 BFGS: 4 15:07:07 -429.058776 0.253866 BFGS: 5 15:07:07 -429.070961 0.240001 BFGS: 6 15:07:08 -429.097813 0.265300 BFGS: 7 15:07:08 -429.125363 0.324851 BFGS: 8 15:07:08 -429.153910 0.346237 BFGS: 9 15:07:08 -429.182480 0.342204 BFGS: 10 15:07:08 -429.209981 0.320620 BFGS: 11 15:07:08 -429.235433 0.287004 BFGS: 12 15:07:08 -429.258118 0.244803 BFGS: 13 15:07:08 -429.277525 0.196557 BFGS: 14 15:07:08 -429.293001 0.154387 BFGS: 15 15:07:08 -429.304685 0.199334 BFGS: 16 15:07:08 -429.312914 0.241577 BFGS: 17 15:07:08 -429.318778 0.278974 BFGS: 18 15:07:08 -429.323689 0.292411 BFGS: 19 15:07:08 -429.335717 0.292364 BFGS: 20 15:07:08 -429.348345 0.259082 BFGS: 21 15:07:08 -429.357822 0.233661 BFGS: 22 15:07:08 -429.366338 0.243723 BFGS: 23 15:07:08 -429.374878 0.251281 BFGS: 24 15:07:08 -429.384468 0.259244 BFGS: 25 15:07:08 -429.394772 0.267313 BFGS: 26 15:07:08 -429.403976 0.271943 BFGS: 27 15:07:08 -429.413492 0.275126 BFGS: 28 15:07:08 -429.423025 0.278670 BFGS: 29 15:07:08 -429.432535 0.280723 BFGS: 30 15:07:08 -429.442161 0.280520 BFGS: 31 15:07:08 -429.451892 0.278350 BFGS: 32 15:07:09 -429.461600 0.274731 BFGS: 33 15:07:09 -429.471289 0.269644 BFGS: 34 15:07:09 -429.480918 0.262828 BFGS: 35 15:07:09 -429.490517 0.254777 BFGS: 36 15:07:09 -429.499976 0.245719 BFGS: 37 15:07:09 -429.509269 0.235112 BFGS: 38 15:07:09 -429.518461 0.223338 BFGS: 39 15:07:09 -429.527361 0.211148 BFGS: 40 15:07:09 -429.535970 0.198296 BFGS: 41 15:07:09 -429.544209 0.183553 BFGS: 42 15:07:09 -429.552126 0.172372 BFGS: 43 15:07:09 -429.559730 0.159153 BFGS: 44 15:07:09 -429.566711 0.143969 BFGS: 45 15:07:09 -429.573094 0.127006 BFGS: 46 15:07:09 -429.578723 0.108460 BFGS: 47 15:07:09 -429.583567 0.088263 BFGS: 48 15:07:10 -429.587517 0.066387 BFGS: 49 15:07:10 -429.590510 0.047607 BFGS: 50 15:07:10 -429.592422 0.046103 BFGS: 51 15:07:10 -429.593113 0.040562 BFGS: 52 15:07:10 -429.593650 0.029315 BFGS: 53 15:07:10 -429.594123 0.022008 BFGS: 54 15:07:10 -429.594246 0.024699 BFGS: 55 15:07:10 -429.594285 0.025290 BFGS: 56 15:07:10 -429.594317 0.026303 BFGS: 57 15:07:10 -429.594382 0.026075 BFGS: 58 15:07:10 -429.594479 0.025319 BFGS: 59 15:07:10 -429.594615 0.022563 BFGS: 60 15:07:10 -429.594815 0.021797 BFGS: 61 15:07:10 -429.595164 0.020211 BFGS: 62 15:07:11 -429.595578 0.013110 BFGS: 63 15:07:11 -429.595862 0.006038 BFGS: 64 15:07:11 -429.595937 0.002613 BFGS: 65 15:07:11 -429.595944 0.000566 BFGS: 66 15:07:11 -429.595944 0.000111 BFGS: 67 15:07:11 -429.595944 0.000029 BFGS: 68 15:07:11 -429.595944 0.000019 BFGS: 69 15:07:11 -429.595944 0.000006 BFGS: 70 15:07:11 -429.595944 0.000001 BFGS: 71 15:07:11 -429.595944 0.000000 BFGS: 72 15:07:11 -429.595944 0.000000 BFGS: 73 15:07:11 -429.595944 0.000000 Minimization converged after 73 steps. Maximum force component: 5.6066730000012285e-09 eV/Angstrom Maximum stress component: 2.405391421164351e-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 4.84925141e-37] [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 2.71235526e-35] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 4.40539225e-35] [8.40391935e-01 8.58840431e-17 0.00000000e+00] [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 0.00000000e+00] [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([[9.134556093286, 7.40674935713311e-38, 0.0], [-3.142035373138376e-36, 9.908792453218382, 0.0], [0.0, 0.0, 8.92488338907063]]) forces = [[-2.25184193e-31 -2.93124712e-30 -1.76012290e-30] [-2.25184193e-31 -1.22135297e-30 -1.76012290e-30] [-2.25184193e-31 -1.95416475e-30 -5.50038405e-31] [ 4.50368387e-31 3.65180938e-69 -6.05042246e-31] [-2.25184193e-31 2.07630004e-30 8.80061449e-31] [-2.81480242e-31 9.77082373e-31 -9.90069130e-31] [-4.50368387e-31 2.44270593e-30 -4.40030724e-31] [ 4.50368387e-31 2.93124712e-30 -1.10007681e-30] [-1.66385627e-09 4.88541187e-31 1.10007681e-31] [ 1.66385627e-09 -1.95416475e-30 0.00000000e+00] [-1.66385627e-09 9.77082373e-31 1.65011522e-31] [ 1.66385627e-09 -9.77082373e-31 0.00000000e+00] [ 1.66385627e-09 -4.88541187e-31 -1.10007681e-31] [-1.66385627e-09 9.77082373e-31 0.00000000e+00] [ 1.66385627e-09 -1.95416475e-30 0.00000000e+00] [-1.66385627e-09 9.77082373e-31 0.00000000e+00] [-4.50368387e-31 -6.76333456e-10 0.00000000e+00] [ 2.25184193e-31 6.76333456e-10 -6.60046086e-31] [-4.50368387e-31 -6.76333456e-10 0.00000000e+00] [-2.14462423e-46 6.76333456e-10 -4.40030724e-31] [ 4.50368387e-31 6.76333456e-10 3.85026884e-31] [ 2.14462423e-46 -6.76333456e-10 0.00000000e+00] [ 2.25184193e-31 6.76333456e-10 3.30023043e-31] [ 2.14462423e-46 -6.76333456e-10 0.00000000e+00] [ 5.53743494e-48 -1.74629777e-11 -1.42829515e-09] [-5.53743494e-48 1.74629777e-11 -1.42829515e-09] [ 5.53743494e-48 -1.74629777e-11 1.42829515e-09] [-5.53743494e-48 1.74629777e-11 1.42829515e-09] [ 5.53743494e-48 -1.74629777e-11 -1.42829515e-09] [-5.53743494e-48 1.74629777e-11 -1.42829515e-09] [ 5.53743494e-48 -1.74629777e-11 1.42829515e-09] [-5.53743494e-48 1.74629777e-11 1.42829515e-09] [-5.60667300e-09 4.84038069e-09 3.61491770e-09] [ 5.60667300e-09 -4.84038069e-09 3.61491770e-09] [ 5.60667300e-09 4.84038069e-09 -3.61491770e-09] [-5.60667300e-09 -4.84038069e-09 -3.61491770e-09] [-5.60667300e-09 4.84038069e-09 3.61491770e-09] [ 5.60667300e-09 -4.84038069e-09 3.61491770e-09] [ 5.60667300e-09 4.84038069e-09 -3.61491770e-09] [-5.60667300e-09 -4.84038069e-09 -3.61491770e-09] [ 5.60667300e-09 -4.84038069e-09 -3.61491770e-09] [-5.60667300e-09 4.84038069e-09 -3.61491770e-09] [-5.60667300e-09 -4.84038069e-09 3.61491770e-09] [ 5.60667300e-09 4.84038069e-09 3.61491770e-09] [ 5.60667300e-09 -4.84038069e-09 -3.61491770e-09] [-5.60667300e-09 4.84038069e-09 -3.61491770e-09] [-5.60667300e-09 -4.84038069e-09 3.61491770e-09] [ 5.60667300e-09 4.84038069e-09 3.61491770e-09]] stress = [ 2.40539142e-10 -1.48026990e-10 1.74443341e-10 0.00000000e+00 0.00000000e+00 -4.35774947e-33] energy per atom = -8.949915497875784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0