element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_4_4a_2a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2306', '1.6197377', '0.99137766', '60.8125', '0.33360293', '0.24919048', '0.33280637', '0.52288072', '0.97272721', '0.064105141', '0.021899298', '0.98999827', '0.56484657', '0.52072699', '0.034510076', '0.56501465', '0.34868982', '0.061711359', '0.37970523', '0.31750856', '0.4367626', '0.28690918'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.66719363 0.24919048 0.33360293] [0.93589486 0.97272721 0.52288072] [0.43515343 0.98999827 0.0218993 ] [0.43498535 0.03451008 0.52072699] [0.62029477 0.06171136 0.34868982] [0.71309082 0.4367626 0.31750856]] spacegroup = 4 cell = [[5.1855, 0, 0], [0, 8.4722, 0], [-2.5508025461603, 0, 4.5664628248243]] ========================================= Step Time Energy fmax BFGS: 0 02:36:34 -107.597604 0.6359 BFGS: 1 02:36:34 -107.611963 0.6151 BFGS: 2 02:36:34 -107.649761 0.4963 BFGS: 3 02:36:34 -107.681789 0.5754 BFGS: 4 02:36:34 -107.713067 0.4827 BFGS: 5 02:36:34 -107.742713 0.4633 BFGS: 6 02:36:34 -107.770803 0.4269 BFGS: 7 02:36:34 -107.798737 0.4147 BFGS: 8 02:36:34 -107.828267 0.4669 BFGS: 9 02:36:34 -107.860174 0.5410 BFGS: 10 02:36:34 -107.893499 0.5933 BFGS: 11 02:36:34 -107.928016 0.6278 BFGS: 12 02:36:34 -107.963550 0.6501 BFGS: 13 02:36:34 -108.000320 0.6575 BFGS: 14 02:36:34 -108.038140 0.6818 BFGS: 15 02:36:34 -108.077397 0.7120 BFGS: 16 02:36:34 -108.116962 0.7726 BFGS: 17 02:36:34 -108.157270 0.8311 BFGS: 18 02:36:34 -108.200614 0.8850 BFGS: 19 02:36:34 -108.250772 0.9290 BFGS: 20 02:36:34 -108.306795 0.9337 BFGS: 21 02:36:34 -108.367730 0.8553 BFGS: 22 02:36:34 -108.436430 0.6045 BFGS: 23 02:36:34 -108.483788 0.6157 BFGS: 24 02:36:34 -108.506303 0.5886 BFGS: 25 02:36:34 -108.536049 0.4964 BFGS: 26 02:36:34 -108.568426 0.5079 BFGS: 27 02:36:34 -108.599221 0.5498 BFGS: 28 02:36:34 -108.630937 0.5633 BFGS: 29 02:36:34 -108.663382 0.5744 BFGS: 30 02:36:34 -108.696839 0.5869 BFGS: 31 02:36:34 -108.730661 0.5876 BFGS: 32 02:36:34 -108.764614 0.5787 BFGS: 33 02:36:34 -108.798490 0.5600 BFGS: 34 02:36:34 -108.832193 0.5615 BFGS: 35 02:36:34 -108.864661 0.5566 BFGS: 36 02:36:34 -108.895879 0.5379 BFGS: 37 02:36:34 -108.925110 0.5035 BFGS: 38 02:36:34 -108.951552 0.4488 BFGS: 39 02:36:34 -108.974606 0.3654 BFGS: 40 02:36:34 -108.992671 0.2706 BFGS: 41 02:36:34 -109.001366 0.2714 BFGS: 42 02:36:34 -109.014726 0.2236 BFGS: 43 02:36:34 -109.026444 0.2360 BFGS: 44 02:36:34 -109.034251 0.2682 BFGS: 45 02:36:34 -109.041281 0.2713 BFGS: 46 02:36:34 -109.050319 0.2770 BFGS: 47 02:36:34 -109.061793 0.2646 BFGS: 48 02:36:34 -109.073034 0.2559 BFGS: 49 02:36:34 -109.084310 0.2951 BFGS: 50 02:36:34 -109.097120 0.2829 BFGS: 51 02:36:34 -109.110153 0.2813 BFGS: 52 02:36:34 -109.122491 0.2554 BFGS: 53 02:36:34 -109.133104 0.2227 BFGS: 54 02:36:34 -109.141799 0.1493 BFGS: 55 02:36:34 -109.145153 0.1511 BFGS: 56 02:36:34 -109.148645 0.1695 BFGS: 57 02:36:34 -109.152847 0.1916 BFGS: 58 02:36:34 -109.160040 0.2735 BFGS: 59 02:36:34 -109.170168 0.2685 BFGS: 60 02:36:34 -109.179688 0.1890 BFGS: 61 02:36:34 -109.184967 0.1827 BFGS: 62 02:36:34 -109.188762 0.1402 BFGS: 63 02:36:34 -109.193837 0.1813 BFGS: 64 02:36:34 -109.201103 0.2042 BFGS: 65 02:36:34 -109.209300 0.1779 BFGS: 66 02:36:34 -109.215043 0.1704 BFGS: 67 02:36:34 -109.218684 0.1350 BFGS: 68 02:36:34 -109.221672 0.1204 BFGS: 69 02:36:34 -109.224633 0.1214 BFGS: 70 02:36:34 -109.226971 0.0930 BFGS: 71 02:36:34 -109.228730 0.0915 BFGS: 72 02:36:34 -109.230271 0.0964 BFGS: 73 02:36:34 -109.231715 0.0900 BFGS: 74 02:36:34 -109.232966 0.0648 BFGS: 75 02:36:34 -109.233568 0.0297 BFGS: 76 02:36:34 -109.233726 0.0177 BFGS: 77 02:36:34 -109.233756 0.0081 BFGS: 78 02:36:34 -109.233762 0.0028 BFGS: 79 02:36:34 -109.233763 0.0012 BFGS: 80 02:36:34 -109.233763 0.0009 BFGS: 81 02:36:34 -109.233763 0.0008 BFGS: 82 02:36:34 -109.233763 0.0007 BFGS: 83 02:36:34 -109.233763 0.0006 BFGS: 84 02:36:34 -109.233763 0.0008 BFGS: 85 02:36:34 -109.233763 0.0008 BFGS: 86 02:36:34 -109.233763 0.0006 BFGS: 87 02:36:34 -109.233763 0.0002 BFGS: 88 02:36:34 -109.233763 0.0001 BFGS: 89 02:36:34 -109.233763 0.0000 BFGS: 90 02:36:34 -109.233763 0.0000 BFGS: 91 02:36:34 -109.233763 0.0000 BFGS: 92 02:36:34 -109.233763 0.0000 BFGS: 93 02:36:34 -109.233763 0.0000 BFGS: 94 02:36:34 -109.233763 0.0000 BFGS: 95 02:36:34 -109.233763 0.0000 BFGS: 96 02:36:34 -109.233763 0.0000 Minimization converged after 96 steps. Maximum force component: 6.694478318913787e-09 eV/Angstrom Maximum stress component: 1.9238036968132622e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[6.37605502e-01 2.49149999e-01 2.75211005e-01] [3.62394498e-01 7.49149999e-01 7.24788995e-01] [8.30999445e-01 9.37545669e-01 4.17675348e-01] [1.69000555e-01 4.37545669e-01 5.82324652e-01] [2.27629507e-01 9.99149999e-01 1.28832866e-10] [7.72370493e-01 4.99149999e-01 1.00000000e+00] [4.13324097e-01 6.07543294e-02 5.82324652e-01] [5.86675903e-01 5.60754329e-01 4.17675348e-01] [5.25290176e-01 6.34916794e-02 3.19575023e-01] [4.74709824e-01 5.63491679e-01 6.80424977e-01] [7.94284847e-01 4.34808319e-01 3.19575023e-01] [2.05715153e-01 9.34808319e-01 6.80424977e-01]] cellpar = Cell([[4.636627881527439, -2.6613389841107395e-19, -0.023355377250182996], [-1.1166425082883132e-19, 7.895261865661977, 2.351267445028604e-17], [-2.296581646042451, 1.2907473898996175e-17, 4.3260830978386515]]) forces = [[ 1.17192740e-09 6.69447832e-09 -1.67281861e-09] [-1.17192740e-09 6.69447832e-09 1.67281861e-09] [-6.51038019e-09 -1.87637441e-09 -3.06761408e-09] [ 6.51038019e-09 -1.87637441e-09 3.06761408e-09] [-1.27786711e-09 -1.03158769e-09 -5.67988933e-09] [ 1.27786711e-09 -1.03158769e-09 5.67988933e-09] [ 1.73118757e-10 -3.50027377e-09 3.75401834e-09] [-1.73118757e-10 -3.50027377e-09 -3.75401834e-09] [ 1.97043631e-09 -2.13526842e-09 4.36031028e-09] [-1.97043631e-09 -2.13526842e-09 -4.36031028e-09] [-2.46829352e-09 1.84902786e-09 -6.50658537e-10] [ 2.46829352e-09 1.84902786e-09 6.50658537e-10]] stress = [-1.49064398e-10 -5.06963901e-11 -5.88680222e-11 -2.03117020e-30 -1.92380370e-10 3.02173527e-31] energy per atom = -9.102813612051884 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_4_4a_2a, while relaxed is A2B_oC24_20_abc_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.