element(s): ['Ca', 'H'] AFLOW prototype label: AB2_hP6_194_c_ad Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.799', '1.4002895'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'H', 'H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0. 0. 0. ] [0.33333333 0.66666667 0.75 ]] spacegroup = 194 cell = [[3.799, 0, 0], [-1.8995, 3.2900305089771, 0], [0, 0, 5.3197]] ========================================= Step Time Energy fmax BFGS: 0 13:25:06 -10.995154 0.3845 BFGS: 1 13:25:06 -10.997255 0.3809 BFGS: 2 13:25:06 -11.015520 0.3493 BFGS: 3 13:25:06 -11.032290 0.3193 BFGS: 4 13:25:06 -11.047644 0.2909 BFGS: 5 13:25:06 -11.061655 0.2641 BFGS: 6 13:25:06 -11.074399 0.2390 BFGS: 7 13:25:06 -11.085956 0.2156 BFGS: 8 13:25:06 -11.096406 0.1939 BFGS: 9 13:25:06 -11.105830 0.1740 BFGS: 10 13:25:07 -11.114306 0.1559 BFGS: 11 13:25:07 -11.121909 0.1394 BFGS: 12 13:25:07 -11.128714 0.1247 BFGS: 13 13:25:07 -11.134792 0.1115 BFGS: 14 13:25:07 -11.140213 0.1000 BFGS: 15 13:25:07 -11.145048 0.0900 BFGS: 16 13:25:07 -11.149366 0.0815 BFGS: 17 13:25:07 -11.153237 0.0745 BFGS: 18 13:25:07 -11.156732 0.0691 BFGS: 19 13:25:07 -11.159931 0.0651 BFGS: 20 13:25:07 -11.162917 0.0627 BFGS: 21 13:25:07 -11.165777 0.0619 BFGS: 22 13:25:07 -11.168593 0.0781 BFGS: 23 13:25:07 -11.171428 0.0959 BFGS: 24 13:25:07 -11.174376 0.1140 BFGS: 25 13:25:07 -11.177530 0.1318 BFGS: 26 13:25:07 -11.180980 0.1486 BFGS: 27 13:25:07 -11.184776 0.1631 BFGS: 28 13:25:07 -11.188903 0.1738 BFGS: 29 13:25:07 -11.193053 0.1786 BFGS: 30 13:25:07 -11.197014 0.1748 BFGS: 31 13:25:07 -11.200504 0.1586 BFGS: 32 13:25:07 -11.203139 0.1221 BFGS: 33 13:25:07 -11.204579 0.0752 BFGS: 34 13:25:07 -11.206427 0.0511 BFGS: 35 13:25:07 -11.209993 0.0379 BFGS: 36 13:25:07 -11.212339 0.0264 BFGS: 37 13:25:07 -11.213766 0.0135 BFGS: 38 13:25:07 -11.214314 0.0030 BFGS: 39 13:25:07 -11.214318 0.0006 BFGS: 40 13:25:07 -11.214318 0.0001 BFGS: 41 13:25:07 -11.214318 0.0000 BFGS: 42 13:25:07 -11.214318 0.0000 BFGS: 43 13:25:07 -11.214318 0.0000 Minimization converged after 43 steps. Maximum force component: 6.499247430075219e-32 eV/Angstrom Maximum stress component: 5.238859351566334e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'H', 'H', 'H', 'H'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [9.99999997e-01 3.33333361e-09 4.76841022e-62] [9.99999997e-01 3.33333361e-09 5.00000000e-01] [3.33333330e-01 6.66666670e-01 7.50000000e-01] [6.66666663e-01 3.33333337e-01 2.50000000e-01]] cellpar = Cell([[3.834775228865922, -1.020929402139528e-17, 1.0495115553515847e-37], [-1.917387614432961, 3.3210127660011732, -1.0125590632060693e-37], [-5.9387911654569e-38, -4.416415477031092e-36, 6.525251591243169]]) forces = [[ 1.57557513e-32 -4.19464215e-50 4.31207623e-70] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.42539235e-32 -5.67115363e-32 2.59151971e-69] [-6.49924743e-32 5.79907439e-32 1.67562366e-33]] stress = [ 5.23885935e-11 5.23885935e-11 3.45344849e-11 1.51677578e-33 -4.14021773e-47 -1.77517525e-26] energy per atom = -1.8322232498673543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0