element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_cI40_204_ab_g_c Parameter names: ['a', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2168', '0.2596722', '0.76000304'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0. 0.2596722 0.76000304] [0.25 0.25 0.25 ]] spacegroup = 204 cell = [[7.2168, 0, 0], [0, 7.2168, 0], [0, 0, 7.2168]] ========================================= Step Time Energy fmax BFGS: 0 14:17:31 -359.777709 7.6026 BFGS: 1 14:17:31 -361.081941 7.5135 BFGS: 2 14:17:32 -362.338687 7.4195 BFGS: 3 14:17:32 -363.556319 7.3207 BFGS: 4 14:17:32 -364.740157 7.2174 BFGS: 5 14:17:33 -365.893704 7.1097 BFGS: 6 14:17:33 -367.019310 6.9975 BFGS: 7 14:17:34 -368.118554 6.8809 BFGS: 8 14:17:34 -369.192478 6.7599 BFGS: 9 14:17:35 -370.241733 6.6343 BFGS: 10 14:17:35 -371.266683 6.5042 BFGS: 11 14:17:36 -372.267471 6.3695 BFGS: 12 14:17:36 -373.244065 6.2300 BFGS: 13 14:17:36 -374.196299 6.0857 BFGS: 14 14:17:37 -375.123889 5.9364 BFGS: 15 14:17:37 -376.026462 5.7822 BFGS: 16 14:17:38 -376.904452 5.6380 BFGS: 17 14:17:38 -377.757708 5.4735 BFGS: 18 14:17:38 -378.584436 5.3037 BFGS: 19 14:17:38 -379.383999 5.1283 BFGS: 20 14:17:38 -380.155713 4.9474 BFGS: 21 14:17:39 -380.898850 4.7607 BFGS: 22 14:17:39 -381.612643 4.5682 BFGS: 23 14:17:39 -382.296796 4.3891 BFGS: 24 14:17:39 -382.951548 4.1846 BFGS: 25 14:17:40 -383.574566 3.9738 BFGS: 26 14:17:41 -384.166213 3.7762 BFGS: 27 14:17:41 -384.726470 3.5526 BFGS: 28 14:17:42 -385.252117 3.3222 BFGS: 29 14:17:43 -385.742177 3.0856 BFGS: 30 14:17:43 -386.195644 2.8413 BFGS: 31 14:17:43 -386.611387 2.5898 BFGS: 32 14:17:44 -386.988301 2.3309 BFGS: 33 14:17:45 -387.325251 2.0645 BFGS: 34 14:17:45 -387.622122 1.8030 BFGS: 35 14:17:46 -387.877474 1.5210 BFGS: 36 14:17:46 -388.089267 1.2309 BFGS: 37 14:17:46 -388.256215 0.9325 BFGS: 38 14:17:46 -388.376986 0.6256 BFGS: 39 14:17:47 -388.450188 0.3100 BFGS: 40 14:17:47 -388.474333 0.0195 BFGS: 41 14:17:48 -388.474450 0.0176 BFGS: 42 14:17:48 -388.474742 0.0079 BFGS: 43 14:17:49 -388.474798 0.0049 BFGS: 44 14:17:50 -388.474806 0.0009 BFGS: 45 14:17:50 -388.474806 0.0008 BFGS: 46 14:17:50 -388.474807 0.0007 BFGS: 47 14:17:51 -388.474808 0.0012 BFGS: 48 14:17:52 -388.474809 0.0011 BFGS: 49 14:17:52 -388.474809 0.0004 BFGS: 50 14:17:53 -388.474809 0.0001 BFGS: 51 14:17:53 -388.474809 0.0000 BFGS: 52 14:17:53 -388.474809 0.0000 BFGS: 53 14:17:54 -388.474809 0.0000 BFGS: 54 14:17:55 -388.474809 0.0000 Minimization converged after 54 steps. Maximum force component: 4.278022608052891e-11 eV/Angstrom Maximum stress component: 5.100768062288407e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.65458977e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.21819659e-53 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.21819659e-53 0.00000000e+00] [3.65458977e-53 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.88125014e-37 2.50000000e-01 7.50000000e-01] [5.42196769e-37 7.50000000e-01 7.50000000e-01] [0.00000000e+00 2.50000000e-01 2.50000000e-01] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [7.50000000e-01 1.58936632e-37 2.50000000e-01] [7.50000000e-01 1.36467547e-37 7.50000000e-01] [2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 1.76018034e-39 7.50000000e-01] [2.50000000e-01 7.50000000e-01 5.43911032e-37] [7.50000000e-01 7.50000000e-01 6.00542921e-37] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[6.856356185138031, -5.179395927074345e-37, 0.0], [5.645920549372785e-37, 6.856356185138031, 0.0], [0.0, 0.0, 6.856356185138031]]) forces = [[ 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] [ 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] [ 2.22754724e-48 2.70511374e-11 4.27802261e-11] [-2.22754724e-48 -2.70511374e-11 4.27802261e-11] [ 2.22754724e-48 2.70511374e-11 -4.27802261e-11] [-2.22754724e-48 -2.70511374e-11 -4.27802261e-11] [ 4.27802261e-11 -3.23168346e-48 2.70511374e-11] [ 4.27802261e-11 -3.23168346e-48 -2.70511374e-11] [-4.27802261e-11 3.23168346e-48 2.70511374e-11] [-4.27802261e-11 3.23168346e-48 -2.70511374e-11] [ 2.70511374e-11 4.27802261e-11 0.00000000e+00] [-2.70511374e-11 4.27802261e-11 0.00000000e+00] [ 2.70511374e-11 -4.27802261e-11 0.00000000e+00] [-2.70511374e-11 -4.27802261e-11 0.00000000e+00] [ 2.22754724e-48 2.70511374e-11 4.27802261e-11] [-2.22754724e-48 -2.70511374e-11 4.27802261e-11] [ 2.22754724e-48 2.70511374e-11 -4.27802261e-11] [-2.22754724e-48 -2.70511374e-11 -4.27802261e-11] [ 4.27802261e-11 -3.23168346e-48 2.70511374e-11] [ 4.27802261e-11 -3.23168346e-48 -2.70511374e-11] [-4.27802261e-11 3.23168346e-48 2.70511374e-11] [-4.27802261e-11 3.23168346e-48 -2.70511374e-11] [ 2.70511374e-11 4.27802261e-11 0.00000000e+00] [-2.70511374e-11 4.27802261e-11 0.00000000e+00] [ 2.70511374e-11 -4.27802261e-11 0.00000000e+00] [-2.70511374e-11 -4.27802261e-11 0.00000000e+00] [ 6.70454844e-30 7.21161513e-29 -1.58655533e-28] [-9.73568042e-29 -4.24809204e-29 -8.29335740e-29] [-7.57219589e-29 -3.60580756e-30 1.42570251e-28] [ 6.80314474e-29 -5.09602022e-29 4.98897281e-29] [ 1.80290378e-29 -7.87643590e-29 1.45809843e-28] [ 2.32687269e-29 9.01451891e-29 9.11029817e-29] [ 9.65680338e-29 -4.20301944e-29 -1.00962612e-28] [-5.40871135e-29 5.04813059e-29 -1.11780034e-28]] stress = [5.10076806e-11 5.10076806e-11 5.10076806e-11 0.00000000e+00 0.00000000e+00 7.30447510e-64] energy per atom = -9.711870223174344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_cI40_204_ab_g_c, 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.