element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP36_60_3d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', '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: ['8.8081', '1.2141438', '0.55606771', '0.72451015', '0.80771218', '0.040369478', '0.12906703', '0.60498374', '0.30737472', '0.045011411', '0.89406112', '0.36137916', '0.95104446', '0.22077286', '0.084386976', '0.05596462'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80771218 0.04036948 0.12906703] [0.60498374 0.30737472 0.04501141] [0.89406112 0.36137916 0.95104446] [0. 0.72451015 0.25 ] [0.22077286 0.08438698 0.05596462]] spacegroup = 60 cell = [[8.8081, 0, 0], [0, 10.6943, 0], [0, 0, 4.8979]] ========================================= Step Time Energy fmax BFGS: 0 17:03:55 -238.003467 1.556923 BFGS: 1 17:03:55 -238.496501 1.120340 BFGS: 2 17:03:55 -239.094777 0.615868 BFGS: 3 17:03:55 -239.279468 0.657142 BFGS: 4 17:03:55 -239.429284 0.659357 BFGS: 5 17:03:56 -239.543971 0.518408 BFGS: 6 17:03:56 -239.647930 0.451125 BFGS: 7 17:03:56 -239.749535 0.408040 BFGS: 8 17:03:57 -239.824856 0.376060 BFGS: 9 17:03:57 -239.903193 0.433368 BFGS: 10 17:03:57 -239.980809 0.396432 BFGS: 11 17:03:58 -240.044906 0.298675 BFGS: 12 17:03:58 -240.091923 0.232732 BFGS: 13 17:03:58 -240.113712 0.205702 BFGS: 14 17:03:59 -240.134472 0.177297 BFGS: 15 17:03:59 -240.158112 0.218966 BFGS: 16 17:03:59 -240.183739 0.236486 BFGS: 17 17:04:00 -240.202262 0.199907 BFGS: 18 17:04:00 -240.211482 0.147560 BFGS: 19 17:04:00 -240.215374 0.141025 BFGS: 20 17:04:00 -240.217557 0.128386 BFGS: 21 17:04:00 -240.218703 0.120076 BFGS: 22 17:04:00 -240.219573 0.115334 BFGS: 23 17:04:00 -240.221116 0.110245 BFGS: 24 17:04:01 -240.224093 0.108132 BFGS: 25 17:04:01 -240.228927 0.126210 BFGS: 26 17:04:01 -240.233606 0.102361 BFGS: 27 17:04:01 -240.238001 0.079528 BFGS: 28 17:04:02 -240.242012 0.087775 BFGS: 29 17:04:02 -240.246236 0.099118 BFGS: 30 17:04:02 -240.251287 0.118386 BFGS: 31 17:04:03 -240.256478 0.121519 BFGS: 32 17:04:03 -240.261202 0.103153 BFGS: 33 17:04:03 -240.264737 0.065444 BFGS: 34 17:04:04 -240.266205 0.026307 BFGS: 35 17:04:04 -240.266377 0.026107 BFGS: 36 17:04:04 -240.266769 0.026545 BFGS: 37 17:04:04 -240.267228 0.039824 BFGS: 38 17:04:05 -240.268761 0.071731 BFGS: 39 17:04:05 -240.271879 0.107325 BFGS: 40 17:04:05 -240.275154 0.120519 BFGS: 41 17:04:06 -240.278410 0.121190 BFGS: 42 17:04:06 -240.281614 0.114668 BFGS: 43 17:04:06 -240.284650 0.103381 BFGS: 44 17:04:07 -240.287393 0.088863 BFGS: 45 17:04:07 -240.289740 0.072230 BFGS: 46 17:04:07 -240.291620 0.054324 BFGS: 47 17:04:08 -240.292986 0.035787 BFGS: 48 17:04:08 -240.293815 0.025187 BFGS: 49 17:04:09 -240.294105 0.024512 BFGS: 50 17:04:09 -240.294122 0.024245 BFGS: 51 17:04:09 -240.294321 0.022760 BFGS: 52 17:04:10 -240.294559 0.022301 BFGS: 53 17:04:10 -240.295027 0.028383 BFGS: 54 17:04:10 -240.295573 0.032576 BFGS: 55 17:04:10 -240.296204 0.031237 BFGS: 56 17:04:11 -240.296900 0.031090 BFGS: 57 17:04:11 -240.297873 0.043809 BFGS: 58 17:04:11 -240.299009 0.047451 BFGS: 59 17:04:11 -240.300197 0.042284 BFGS: 60 17:04:12 -240.301261 0.028798 BFGS: 61 17:04:12 -240.301824 0.011712 BFGS: 62 17:04:12 -240.301886 0.004423 BFGS: 63 17:04:12 -240.301897 0.001561 BFGS: 64 17:04:13 -240.301897 0.001637 BFGS: 65 17:04:13 -240.301897 0.001681 BFGS: 66 17:04:13 -240.301898 0.001770 BFGS: 67 17:04:14 -240.301899 0.001861 BFGS: 68 17:04:14 -240.301901 0.002020 BFGS: 69 17:04:14 -240.301905 0.002785 BFGS: 70 17:04:14 -240.301910 0.002730 BFGS: 71 17:04:14 -240.301914 0.001436 BFGS: 72 17:04:14 -240.301915 0.000316 BFGS: 73 17:04:14 -240.301915 0.000023 BFGS: 74 17:04:14 -240.301915 0.000005 BFGS: 75 17:04:14 -240.301915 0.000002 BFGS: 76 17:04:14 -240.301915 0.000000 BFGS: 77 17:04:15 -240.301915 0.000000 BFGS: 78 17:04:15 -240.301915 0.000000 BFGS: 79 17:04:15 -240.301915 0.000000 Minimization converged after 79 steps. Maximum force component: 8.374874345016757e-09 eV/Angstrom Maximum stress component: 6.091493261228515e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.44909501e-01 2.91105433e-02 1.28398191e-01] [6.55090499e-01 4.70889457e-01 6.28398191e-01] [1.55090499e-01 2.91105433e-02 3.71601809e-01] [3.44909501e-01 4.70889457e-01 8.71601809e-01] [1.55090499e-01 9.70889457e-01 8.71601809e-01] [3.44909501e-01 5.29110543e-01 3.71601809e-01] [8.44909501e-01 9.70889457e-01 6.28398191e-01] [6.55090499e-01 5.29110543e-01 1.28398191e-01] [5.80009924e-01 2.98101307e-01 1.35904274e-02] [9.19990076e-01 2.01898693e-01 5.13590427e-01] [4.19990076e-01 2.98101307e-01 4.86409573e-01] [8.00099239e-02 2.01898693e-01 9.86409573e-01] [4.19990076e-01 7.01898693e-01 9.86409573e-01] [8.00099239e-02 7.98101307e-01 4.86409573e-01] [5.80009924e-01 7.01898693e-01 5.13590427e-01] [9.19990076e-01 7.98101307e-01 1.35904274e-02] [8.71025977e-01 3.71080410e-01 9.05037762e-01] [6.28974023e-01 1.28919590e-01 4.05037762e-01] [1.28974023e-01 3.71080410e-01 5.94962238e-01] [3.71025977e-01 1.28919590e-01 9.49622376e-02] [1.28974023e-01 6.28919590e-01 9.49622376e-02] [3.71025977e-01 8.71080410e-01 5.94962238e-01] [8.71025977e-01 6.28919590e-01 4.05037762e-01] [6.28974023e-01 8.71080410e-01 9.05037762e-01] [2.26899457e-33 7.14556388e-01 2.50000000e-01] [5.00000000e-01 7.85443612e-01 7.50000000e-01] [0.00000000e+00 2.85443612e-01 7.50000000e-01] [5.00000000e-01 2.14556388e-01 2.50000000e-01] [1.89366802e-01 8.50550408e-02 7.66480733e-02] [3.10633198e-01 4.14944959e-01 5.76648073e-01] [8.10633198e-01 8.50550408e-02 4.23351927e-01] [6.89366802e-01 4.14944959e-01 9.23351927e-01] [8.10633198e-01 9.14944959e-01 9.23351927e-01] [6.89366802e-01 5.85055041e-01 4.23351927e-01] [1.89366802e-01 9.14944959e-01 5.76648073e-01] [3.10633198e-01 5.85055041e-01 7.66480733e-02]] cellpar = Cell([[8.623614168056696, -1.7891961484585975e-35, 0.0], [1.2700440929708948e-35, 10.785528859693464, 0.0], [0.0, 0.0, 5.036672106066539]]) forces = [[ 5.41089704e-10 -1.41659821e-09 2.00759788e-10] [-5.41089704e-10 1.41659821e-09 2.00759788e-10] [-5.41089704e-10 -1.41659821e-09 -2.00759788e-10] [ 5.41089704e-10 1.41659821e-09 -2.00759788e-10] [-5.41089704e-10 1.41659821e-09 -2.00759788e-10] [ 5.41089704e-10 -1.41659821e-09 -2.00759788e-10] [ 5.41089704e-10 1.41659821e-09 2.00759788e-10] [-5.41089704e-10 -1.41659821e-09 2.00759788e-10] [ 1.96821528e-09 3.06307583e-09 -1.69739917e-09] [-1.96821528e-09 -3.06307583e-09 -1.69739917e-09] [-1.96821528e-09 3.06307583e-09 1.69739917e-09] [ 1.96821528e-09 -3.06307583e-09 1.69739917e-09] [-1.96821528e-09 -3.06307583e-09 1.69739917e-09] [ 1.96821528e-09 3.06307583e-09 1.69739917e-09] [ 1.96821528e-09 -3.06307583e-09 -1.69739917e-09] [-1.96821528e-09 3.06307583e-09 -1.69739917e-09] [ 1.41783497e-09 -7.98112625e-10 -1.61036207e-09] [-1.41783497e-09 7.98112625e-10 -1.61036207e-09] [-1.41783497e-09 -7.98112625e-10 1.61036207e-09] [ 1.41783497e-09 7.98112625e-10 1.61036207e-09] [-1.41783497e-09 7.98112625e-10 1.61036207e-09] [ 1.41783497e-09 -7.98112625e-10 1.61036207e-09] [ 1.41783497e-09 7.98112625e-10 -1.61036207e-09] [-1.41783497e-09 -7.98112625e-10 -1.61036207e-09] [-9.86178780e-45 -8.37487435e-09 9.93308429e-31] [ 1.06294251e-31 8.37487435e-09 0.00000000e+00] [ 9.86178780e-45 8.37487435e-09 1.11747198e-30] [-9.86178780e-45 -8.37487435e-09 -4.34572438e-31] [ 2.56603940e-09 4.38109211e-09 4.99694830e-10] [-2.56603940e-09 -4.38109211e-09 4.99694830e-10] [-2.56603940e-09 4.38109211e-09 -4.99694830e-10] [ 2.56603940e-09 -4.38109211e-09 -4.99694830e-10] [-2.56603940e-09 -4.38109211e-09 -4.99694830e-10] [ 2.56603940e-09 4.38109211e-09 -4.99694830e-10] [ 2.56603940e-09 -4.38109211e-09 4.99694830e-10] [-2.56603940e-09 4.38109211e-09 4.99694830e-10]] stress = [ 6.09149326e-11 5.84041817e-11 -8.54167218e-12 0.00000000e+00 0.00000000e+00 -4.24072075e-33] energy per atom = -6.675053182934129 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0