element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_33_2a_a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.097', '1.3947224', '1.0023936', '0.9872638', '0.45381962', '0.29653077', '0.84060886', '0.79860566', '0.45389665', '0.95649465', '0.37519346', '0.99958257'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.9872638 0.45381962 0.29653077] [0.84060886 0.79860566 0.45389665] [0.95649465 0.37519346 0.99958257]] spacegroup = 33 cell = [[5.097, 0, 0], [0, 7.1089, 0], [0, 0, 5.1092]] ========================================= Step Time Energy fmax BFGS: 0 15:15:56 -78.548141 0.456341 BFGS: 1 15:15:56 -78.558705 0.463481 BFGS: 2 15:15:56 -78.586356 0.909808 BFGS: 3 15:15:56 -78.609521 0.358403 BFGS: 4 15:15:56 -78.645319 0.284235 BFGS: 5 15:15:56 -78.673809 0.281952 BFGS: 6 15:15:56 -78.696629 0.398832 BFGS: 7 15:15:56 -78.722385 0.490233 BFGS: 8 15:15:56 -78.749432 0.553077 BFGS: 9 15:15:56 -78.779474 0.605026 BFGS: 10 15:15:56 -78.809378 0.547829 BFGS: 11 15:15:56 -78.838792 0.543902 BFGS: 12 15:15:56 -78.868842 0.491294 BFGS: 13 15:15:56 -78.896763 0.428561 BFGS: 14 15:15:56 -78.920197 0.339158 BFGS: 15 15:15:56 -78.935997 0.256885 BFGS: 16 15:15:56 -78.948667 0.241698 BFGS: 17 15:15:56 -78.958378 0.270234 BFGS: 18 15:15:56 -78.972626 0.738941 BFGS: 19 15:15:56 -78.976485 0.259879 BFGS: 20 15:15:56 -78.987555 0.349252 BFGS: 21 15:15:57 -78.768167 13.773406 BFGS: 22 15:15:57 -79.002225 0.416486 BFGS: 23 15:15:57 -79.006650 0.489293 BFGS: 24 15:15:57 -79.017879 0.375857 BFGS: 25 15:15:57 -79.021895 0.335558 BFGS: 26 15:15:57 -79.027018 0.383699 BFGS: 27 15:15:57 -79.032937 0.453634 BFGS: 28 15:15:57 -79.037138 0.449530 BFGS: 29 15:15:57 -79.041988 0.342266 BFGS: 30 15:15:57 -79.043913 0.138245 BFGS: 31 15:15:57 -79.044558 0.059809 BFGS: 32 15:15:57 -79.037165 0.498749 BFGS: 33 15:15:57 -79.045078 0.149708 BFGS: 34 15:15:57 -79.045373 0.115440 BFGS: 35 15:15:57 -79.047248 0.056570 BFGS: 36 15:15:57 -79.047309 0.039939 BFGS: 37 15:15:57 -79.047288 0.031558 BFGS: 38 15:15:57 -79.047282 0.036976 BFGS: 39 15:15:57 -79.047324 0.044390 BFGS: 40 15:15:57 -79.047484 0.048589 BFGS: 41 15:15:57 -79.047868 0.044104 BFGS: 42 15:15:57 -79.048391 0.035166 BFGS: 43 15:15:57 -79.048797 0.018400 BFGS: 44 15:15:57 -79.048977 0.012122 BFGS: 45 15:15:57 -79.049050 0.014973 BFGS: 46 15:15:57 -79.049107 0.020333 BFGS: 47 15:15:57 -79.049124 0.016841 BFGS: 48 15:15:57 -79.049107 0.007208 BFGS: 49 15:15:57 -79.049094 0.002857 BFGS: 50 15:15:57 -79.049090 0.003598 BFGS: 51 15:15:57 -79.049087 0.004397 BFGS: 52 15:15:57 -79.049083 0.007473 BFGS: 53 15:15:57 -79.049083 0.009628 BFGS: 54 15:15:57 -79.049087 0.007328 BFGS: 55 15:15:57 -79.049093 0.002595 BFGS: 56 15:15:57 -79.049095 0.000318 BFGS: 57 15:15:57 -79.049096 0.000011 BFGS: 58 15:15:57 -79.049096 0.000001 BFGS: 59 15:15:57 -79.049096 0.000001 BFGS: 60 15:15:57 -79.049096 0.000000 BFGS: 61 15:15:57 -79.049096 0.000000 BFGS: 62 15:15:57 -79.049096 0.000000 Minimization converged after 62 steps. Maximum force component: 1.5181709374584084e-09 eV/Angstrom Maximum stress component: 5.0103128615700964e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[9.66981614e-01 4.31745202e-01 3.19203564e-01] [3.30183862e-02 5.68254798e-01 8.19203564e-01] [4.66981614e-01 6.82547980e-02 3.19203564e-01] [5.33018386e-01 9.31745202e-01 8.19203564e-01] [8.70775980e-01 8.20097209e-01 4.30475160e-01] [1.29224020e-01 1.79902791e-01 9.30475160e-01] [3.70775980e-01 6.79902791e-01 4.30475160e-01] [6.29224020e-01 3.20097209e-01 9.30475160e-01] [9.42361822e-01 3.74583795e-01 3.31266022e-04] [5.76381780e-02 6.25416205e-01 5.00331266e-01] [4.42361822e-01 1.25416205e-01 3.31266022e-04] [5.57638178e-01 8.74583795e-01 5.00331266e-01]] cellpar = Cell([4.88194255090425, 6.56085088770489, 4.898406102133607]) forces = [[ 1.68103934e-10 4.92555240e-10 1.07119184e-10] [-1.68103934e-10 -4.92555240e-10 1.07119184e-10] [ 1.68103934e-10 -4.92555240e-10 1.07119184e-10] [-1.68103934e-10 4.92555240e-10 1.07119184e-10] [-1.35986436e-10 1.32035147e-10 1.24732057e-10] [ 1.35986436e-10 -1.32035147e-10 1.24732057e-10] [-1.35986436e-10 -1.32035147e-10 1.24732057e-10] [ 1.35986436e-10 1.32035147e-10 1.24732057e-10] [ 1.39855428e-10 1.51817094e-09 -2.31852600e-10] [-1.39855428e-10 -1.51817094e-09 -2.31852600e-10] [ 1.39855428e-10 -1.51817094e-09 -2.31852600e-10] [-1.39855428e-10 1.51817094e-09 -2.31852600e-10]] stress = [-3.41544627e-11 6.34923579e-12 5.01031286e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.491418008900426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0