element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_oI20_74_e_eg_a Parameter names: ['a', 'b/a', 'c/a', 'z2', 'z3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1015', '1.4095854', '1.0039792', '0.50154772', '0.038821765', '0.98017833'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.25 0.50154772] [0. 0.25 0.03882177] [0.25 0.98017833 0.25 ] [0. 0. 0. ]] spacegroup = 74 cell = [[5.1015, 0, 0], [0, 7.191, 0], [0, 0, 5.1218]] ========================================= Step Time Energy fmax BFGS: 0 10:48:39 -98.041827 6.7056 BFGS: 1 10:48:39 -99.158197 6.5348 BFGS: 2 10:48:39 -100.273750 6.3930 BFGS: 3 10:48:40 -101.388581 6.2530 BFGS: 4 10:48:40 -102.511447 6.1305 BFGS: 5 10:48:40 -103.643467 6.0100 BFGS: 6 10:48:40 -104.785314 5.8920 BFGS: 7 10:48:41 -105.935279 5.7842 BFGS: 8 10:48:41 -107.092515 5.6876 BFGS: 9 10:48:41 -108.253258 5.6028 BFGS: 10 10:48:41 -109.415344 5.5293 BFGS: 11 10:48:42 -110.576870 5.4675 BFGS: 12 10:48:42 -111.736140 5.4169 BFGS: 13 10:48:42 -112.891960 5.3764 BFGS: 14 10:48:42 -114.043848 5.3440 BFGS: 15 10:48:43 -115.192902 5.3217 BFGS: 16 10:48:44 -116.342327 5.3053 BFGS: 17 10:48:44 -117.497755 5.2131 BFGS: 18 10:48:44 -118.689589 5.1783 BFGS: 19 10:48:44 -119.932100 5.1665 BFGS: 20 10:48:44 -121.235557 5.1678 BFGS: 21 10:48:44 -122.615878 5.1042 BFGS: 22 10:48:44 -124.141951 5.6549 BFGS: 23 10:48:45 -126.358214 5.0934 BFGS: 24 10:48:45 -126.300980 2.7845 BFGS: 25 10:48:45 -126.588503 2.1513 BFGS: 26 10:48:45 -126.764410 3.2116 BFGS: 27 10:48:45 -126.874704 0.8351 BFGS: 28 10:48:45 -126.951457 0.5694 BFGS: 29 10:48:45 -127.020255 0.6113 BFGS: 30 10:48:45 -127.079987 0.5774 BFGS: 31 10:48:45 -127.132462 0.5141 BFGS: 32 10:48:46 -127.178306 0.4414 BFGS: 33 10:48:46 -127.217683 0.3667 BFGS: 34 10:48:46 -127.250397 0.3291 BFGS: 35 10:48:46 -127.275861 0.3164 BFGS: 36 10:48:46 -127.293075 0.2813 BFGS: 37 10:48:46 -127.300809 0.3002 BFGS: 38 10:48:46 -127.304009 0.2321 BFGS: 39 10:48:46 -127.312959 0.5860 BFGS: 40 10:48:46 -127.319636 0.6733 BFGS: 41 10:48:46 -127.333549 0.7095 BFGS: 42 10:48:46 -127.348008 0.6902 BFGS: 43 10:48:46 -127.362588 0.6453 BFGS: 44 10:48:46 -127.376918 0.6022 BFGS: 45 10:48:47 -127.390726 0.5708 BFGS: 46 10:48:47 -127.403806 0.5290 BFGS: 47 10:48:47 -127.415981 0.4789 BFGS: 48 10:48:47 -127.427089 0.4219 BFGS: 49 10:48:47 -127.436975 0.3586 BFGS: 50 10:48:48 -127.445489 0.2897 BFGS: 51 10:48:48 -127.452484 0.2156 BFGS: 52 10:48:48 -127.457812 0.1367 BFGS: 53 10:48:48 -127.461323 0.0639 BFGS: 54 10:48:48 -127.462868 0.0971 BFGS: 55 10:48:49 -127.463173 0.0860 BFGS: 56 10:48:49 -127.463730 0.0328 BFGS: 57 10:48:49 -127.463783 0.0367 BFGS: 58 10:48:49 -127.463888 0.0365 BFGS: 59 10:48:50 -127.464067 0.0293 BFGS: 60 10:48:50 -127.464422 0.0280 BFGS: 61 10:48:50 -127.464911 0.0366 BFGS: 62 10:48:50 -127.465334 0.0371 BFGS: 63 10:48:51 -127.465519 0.0255 BFGS: 64 10:48:51 -127.465556 0.0102 BFGS: 65 10:48:51 -127.465563 0.0027 BFGS: 66 10:48:51 -127.465563 0.0004 BFGS: 67 10:48:51 -127.465564 0.0001 BFGS: 68 10:48:51 -127.465564 0.0000 BFGS: 69 10:48:52 -127.465564 0.0000 BFGS: 70 10:48:52 -127.465564 0.0000 BFGS: 71 10:48:52 -127.465564 0.0000 BFGS: 72 10:48:52 -127.465564 0.0000 BFGS: 73 10:48:52 -127.465564 0.0000 Minimization converged after 73 steps. Maximum force component: 4.2515064049762876e-09 eV/Angstrom Maximum stress component: 2.754500382159968e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.50000000e-01 4.85835894e-01] [0.00000000e+00 7.50000000e-01 5.14164106e-01] [5.00000000e-01 7.50000000e-01 9.85835894e-01] [5.00000000e-01 2.50000000e-01 1.41641061e-02] [6.75908983e-36 2.50000000e-01 1.10539322e-01] [2.20225825e-38 7.50000000e-01 8.89460678e-01] [5.00000000e-01 7.50000000e-01 6.10539322e-01] [5.00000000e-01 2.50000000e-01 3.89460678e-01] [2.50000000e-01 9.49545354e-01 2.50000000e-01] [7.50000000e-01 5.50454646e-01 2.50000000e-01] [7.50000000e-01 4.49545354e-01 7.50000000e-01] [2.50000000e-01 5.04546459e-02 7.50000000e-01] [7.50000000e-01 5.04546459e-02 7.50000000e-01] [2.50000000e-01 4.49545354e-01 7.50000000e-01] [2.50000000e-01 5.50454646e-01 2.50000000e-01] [7.50000000e-01 9.49545354e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.21007021e-52 5.00000000e-01]] cellpar = Cell([[5.380046275894369, 3.4841551379687346e-36, 0.0], [-6.192461600537179e-36, 7.558483593666475, 0.0], [0.0, 0.0, 5.686315192779209]]) forces = [[-2.65256761e-31 -1.49064805e-30 4.25150640e-09] [ 3.97885141e-31 1.49064805e-30 -4.25150640e-09] [-2.65256761e-31 -1.71782111e-67 4.25150640e-09] [ 3.97885141e-31 2.57673167e-67 -4.25150640e-09] [ 3.31570951e-32 -2.08690727e-29 -2.24236413e-09] [ 4.97356427e-32 3.22091458e-68 2.24236413e-09] [ 0.00000000e+00 0.00000000e+00 -2.24236413e-09] [ 0.00000000e+00 0.00000000e+00 2.24236413e-09] [-1.56588066e-45 1.91130507e-09 0.00000000e+00] [-1.69764327e-29 -1.91130507e-09 -8.97142350e-29] [-1.56588066e-45 1.91130507e-09 0.00000000e+00] [ 9.33703799e-29 -1.91130507e-09 7.17713880e-29] [ 1.56588066e-45 -1.91130507e-09 0.00000000e+00] [ 1.16712975e-29 1.91130507e-09 7.17713880e-29] [ 1.56588066e-45 -1.91130507e-09 -2.87085552e-28] [-9.33703799e-29 1.91130507e-09 -7.17713880e-29] [ 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 4.32626506e-11 -1.20941912e-11 2.75450038e-10 0.00000000e+00 0.00000000e+00 -3.10384289e-31] energy per atom = -6.271847894828462 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0