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_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_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 10:48:38 -295.358099 0.9143 BFGS: 1 10:48:38 -295.463263 0.8199 BFGS: 2 10:48:38 -295.793127 0.5485 BFGS: 3 10:48:38 -296.012810 0.4559 BFGS: 4 10:48:38 -296.138342 0.3906 BFGS: 5 10:48:38 -296.182641 0.2930 BFGS: 6 10:48:38 -296.185421 0.2752 BFGS: 7 10:48:38 -296.198149 0.1713 BFGS: 8 10:48:38 -296.205971 0.1751 BFGS: 9 10:48:38 -296.211099 0.0872 BFGS: 10 10:48:38 -296.212204 0.0596 BFGS: 11 10:48:38 -296.212573 0.0397 BFGS: 12 10:48:38 -296.212832 0.0379 BFGS: 13 10:48:38 -296.213057 0.0372 BFGS: 14 10:48:38 -296.213259 0.0381 BFGS: 15 10:48:38 -296.213364 0.0386 BFGS: 16 10:48:38 -296.213562 0.0372 BFGS: 17 10:48:39 -296.213846 0.0424 BFGS: 18 10:48:39 -296.214219 0.0400 BFGS: 19 10:48:39 -296.214413 0.0186 BFGS: 20 10:48:39 -296.214464 0.0162 BFGS: 21 10:48:39 -296.214460 0.0158 BFGS: 22 10:48:39 -296.214466 0.0146 BFGS: 23 10:48:39 -296.214478 0.0118 BFGS: 24 10:48:39 -296.214534 0.0138 BFGS: 25 10:48:39 -296.214558 0.0113 BFGS: 26 10:48:39 -296.214574 0.0045 BFGS: 27 10:48:39 -296.214571 0.0006 BFGS: 28 10:48:39 -296.214572 0.0001 BFGS: 29 10:48:39 -296.214572 0.0000 BFGS: 30 10:48:39 -296.214602 0.0000 BFGS: 31 10:48:39 -296.214572 0.0000 BFGS: 32 10:48:39 -296.214572 0.0000 BFGS: 33 10:48:39 -296.214578 0.0000 BFGS: 34 10:48:39 -296.214578 0.0000 BFGS: 35 10:48:39 -296.214579 0.0000 BFGS: 36 10:48:39 -296.214610 0.0000 BFGS: 37 10:48:39 -296.214564 0.0000 BFGS: 38 10:48:39 -296.214561 0.0000 BFGS: 39 10:48:39 -296.214578 0.0000 BFGS: 40 10:48:39 -296.214569 0.0000 BFGS: 41 10:48:39 -296.214572 0.0000 BFGS: 42 10:48:39 -296.214574 0.0000 BFGS: 43 10:48:39 -296.214563 0.0000 BFGS: 44 10:48:40 -296.214619 0.0000 BFGS: 45 10:48:40 -296.214578 0.0000 BFGS: 46 10:48:40 -296.214600 0.0000 BFGS: 47 10:48:40 -296.214598 0.0000 BFGS: 48 10:48:40 -296.214609 0.0000 BFGS: 49 10:48:40 -296.214605 0.0000 BFGS: 50 10:48:40 -296.214566 0.0000 BFGS: 51 10:48:40 -296.214570 0.0000 BFGS: 52 10:48:40 -296.214572 0.0000 BFGS: 53 10:48:40 -296.214573 0.0000 BFGS: 54 10:48:40 -296.214568 0.0000 BFGS: 55 10:48:40 -296.214571 0.0000 BFGS: 56 10:48:40 -296.214600 0.0000 BFGS: 57 10:48:40 -296.214564 0.0000 BFGS: 58 10:48:40 -296.214562 0.0000 BFGS: 59 10:48:40 -296.214575 0.0000 BFGS: 60 10:48:40 -296.214567 0.0000 BFGS: 61 10:48:40 -296.214573 0.0000 BFGS: 62 10:48:40 -296.214573 0.0000 BFGS: 63 10:48:40 -296.214600 0.0000 BFGS: 64 10:48:40 -296.214571 0.0000 BFGS: 65 10:48:40 -296.214579 0.0000 BFGS: 66 10:48:40 -296.214571 0.0000 BFGS: 67 10:48:40 -296.214569 0.0000 BFGS: 68 10:48:40 -296.214571 0.0000 BFGS: 69 10:48:40 -296.214566 0.0000 BFGS: 70 10:48:41 -296.214567 0.0000 BFGS: 71 10:48:41 -296.214567 0.0000 BFGS: 72 10:48:41 -296.214567 0.0000 BFGS: 73 10:48:41 -296.214567 0.0000 BFGS: 74 10:48:41 -296.214567 0.0000 BFGS: 75 10:48:41 -296.214567 0.0000 BFGS: 76 10:48:41 -296.214567 0.0000 BFGS: 77 10:48:41 -296.214567 0.0000 BFGS: 78 10:48:41 -296.214567 0.0000 BFGS: 79 10:48:41 -296.214567 0.0000 Minimization converged after 79 steps. Maximum force component: 5.95899160571456e-09 eV/Angstrom Maximum stress component: 1.0465511301669682e-09 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 = [[1.25598581e-36 2.50000000e-01 5.00000000e-01] [8.22696248e-36 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 1.00000000e+00] [5.00000000e-01 2.50000000e-01 7.88866750e-11] [5.05469902e-37 2.50000000e-01 1.00000000e+00] [0.00000000e+00 7.50000000e-01 4.50137705e-11] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 2.05919726e-11 2.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.00000000e+00 7.50000000e-01] [7.50000000e-01 1.00000000e+00 7.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.05919726e-11 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.10211962e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.046972066208107, -1.2024231884696884e-36, 0.0], [-4.110857217927592e-37, 7.137496305823264, 0.0], [0.0, 0.0, 5.046972069517323]]) forces = [[ 0.00000000e+00 0.00000000e+00 5.95899161e-09] [ 5.06702273e-69 -8.79764343e-32 -5.95899161e-09] [-2.08120948e-53 -4.39882172e-32 5.95899161e-09] [ 0.00000000e+00 0.00000000e+00 -5.95899161e-09] [ 0.00000000e+00 0.00000000e+00 -9.42151981e-11] [ 5.06702273e-69 -8.79764343e-32 9.42151981e-11] [ 1.77345795e-68 -3.07917520e-31 -9.42151981e-11] [ 0.00000000e+00 0.00000000e+00 9.42151981e-11] [ 5.34368953e-22 -1.98194454e-09 1.33592238e-21] [ 6.67961191e-22 1.98194454e-09 0.00000000e+00] [ 6.67961191e-22 -1.98194454e-09 1.33592238e-22] [-1.33592238e-22 1.98194454e-09 1.20233015e-21] [-5.34368953e-22 1.98194454e-09 -1.06873791e-21] [-6.67961191e-22 -1.98194454e-09 0.00000000e+00] [ 6.67961191e-22 1.98194454e-09 -9.35145668e-22] [-6.67961191e-22 -1.98194454e-09 -1.33592238e-22] [ 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 = [-1.04655113e-09 1.59438841e-10 8.71033622e-10 0.00000000e+00 0.00000000e+00 -1.36868546e-33] energy per atom = -14.810728347661783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_oI20_74_e_eg_a, while relaxed is AB3C_cP5_221_a_c_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.