element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_hP14_186_ab_bc_b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5468', '1.3401961', '0.55315574', '0.82683114', '0.55579836', '0.33848546', '0.16994112', '0.27480827'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.55315574] [0.33333333 0.66666667 0.82683114] [0.33333333 0.66666667 0.55579836] [0.16994112 0.83005888 0.27480827] [0.33333333 0.66666667 0.33848546]] spacegroup = 186 cell = [[5.5468, 0, 0], [-2.7734, 4.8036697097115, 0], [0, 0, 7.4338]] ========================================= Step Time Energy fmax BFGS: 0 13:24:23 -169.575665 11.3439 BFGS: 1 13:24:23 -171.337982 4.4875 BFGS: 2 13:24:23 -172.189318 1.8470 BFGS: 3 13:24:23 -172.300887 1.0578 BFGS: 4 13:24:23 -172.401322 0.5004 BFGS: 5 13:24:23 -172.420446 0.3556 BFGS: 6 13:24:23 -172.428770 0.3331 BFGS: 7 13:24:23 -172.436580 0.3898 BFGS: 8 13:24:23 -172.444439 0.3938 BFGS: 9 13:24:23 -172.453634 0.3583 BFGS: 10 13:24:23 -172.465755 0.4346 BFGS: 11 13:24:23 -172.481581 0.4720 BFGS: 12 13:24:23 -172.496218 0.5168 BFGS: 13 13:24:23 -172.513806 0.5354 BFGS: 14 13:24:23 -172.530872 0.5426 BFGS: 15 13:24:23 -172.545708 0.5452 BFGS: 16 13:24:23 -172.563978 0.5470 BFGS: 17 13:24:23 -172.581680 0.5493 BFGS: 18 13:24:23 -172.600618 0.5528 BFGS: 19 13:24:23 -172.618769 0.5574 BFGS: 20 13:24:23 -172.637209 0.5629 BFGS: 21 13:24:23 -172.655810 0.5808 BFGS: 22 13:24:23 -172.674059 0.5999 BFGS: 23 13:24:23 -172.693025 0.6180 BFGS: 24 13:24:23 -172.711096 0.6356 BFGS: 25 13:24:23 -172.728055 0.6530 BFGS: 26 13:24:23 -172.743935 0.6690 BFGS: 27 13:24:23 -172.760871 0.6771 BFGS: 28 13:24:23 -172.778825 0.6764 BFGS: 29 13:24:23 -172.794769 0.6637 BFGS: 30 13:24:23 -172.818718 0.6420 BFGS: 31 13:24:23 -172.843214 0.6681 BFGS: 32 13:24:23 -172.869944 0.6874 BFGS: 33 13:24:23 -172.898495 0.7004 BFGS: 34 13:24:23 -172.928270 0.7075 BFGS: 35 13:24:23 -172.959035 0.7093 BFGS: 36 13:24:23 -172.990924 0.7055 BFGS: 37 13:24:23 -173.025756 0.6955 BFGS: 38 13:24:23 -173.060139 0.6787 BFGS: 39 13:24:23 -173.096786 0.6631 BFGS: 40 13:24:23 -173.131459 0.6489 BFGS: 41 13:24:23 -173.172106 0.6186 BFGS: 42 13:24:23 -173.213824 0.5630 BFGS: 43 13:24:23 -173.258656 0.4726 BFGS: 44 13:24:23 -173.295565 0.4212 BFGS: 45 13:24:23 -173.303116 0.3966 BFGS: 46 13:24:23 -173.305758 0.3908 BFGS: 47 13:24:23 -173.308083 0.3848 BFGS: 48 13:24:23 -173.310276 0.3920 BFGS: 49 13:24:23 -173.312232 0.4035 BFGS: 50 13:24:23 -173.313032 0.4119 BFGS: 51 13:24:23 -173.313525 0.4176 BFGS: 52 13:24:23 -173.313777 0.4204 BFGS: 53 13:24:23 -173.313981 0.4213 BFGS: 54 13:24:23 -173.314035 0.4207 BFGS: 55 13:24:23 -173.314065 0.4195 BFGS: 56 13:24:23 -173.314096 0.4188 BFGS: 57 13:24:23 -173.314100 0.4179 BFGS: 58 13:24:23 -173.314104 0.4178 BFGS: 59 13:24:23 -173.314101 0.4173 BFGS: 60 13:24:23 -173.314134 0.4170 BFGS: 61 13:24:23 -173.314118 0.4161 BFGS: 62 13:24:23 -173.314170 0.4149 BFGS: 63 13:24:23 -173.314275 0.4127 BFGS: 64 13:24:23 -173.314585 0.4090 BFGS: 65 13:24:23 -173.315362 0.4025 BFGS: 66 13:24:23 -173.317394 0.3908 BFGS: 67 13:24:23 -173.322715 0.5764 BFGS: 68 13:24:23 -173.335916 0.8587 BFGS: 69 13:24:23 -173.365952 1.1238 BFGS: 70 13:24:23 -173.400712 1.2444 BFGS: 71 13:24:23 -173.431576 1.2507 BFGS: 72 13:24:23 -173.463927 1.1525 BFGS: 73 13:24:23 -173.494690 0.9421 BFGS: 74 13:24:23 -173.519491 0.5854 BFGS: 75 13:24:23 -173.529150 0.1150 BFGS: 76 13:24:23 -173.529799 0.0427 BFGS: 77 13:24:23 -173.529986 0.0019 BFGS: 78 13:24:23 -173.529989 0.0004 BFGS: 79 13:24:23 -173.529998 0.0000 BFGS: 80 13:24:23 -173.529992 0.0000 BFGS: 81 13:24:23 -173.529992 0.0000 BFGS: 82 13:24:23 -173.529995 0.0000 BFGS: 83 13:24:23 -173.529991 0.0000 BFGS: 84 13:24:23 -173.529996 0.0000 BFGS: 85 13:24:23 -173.529990 0.0000 BFGS: 86 13:24:23 -173.529994 0.0000 BFGS: 87 13:24:23 -173.529993 0.0000 BFGS: 88 13:24:23 -173.529995 0.0000 BFGS: 89 13:24:23 -173.529995 0.0000 BFGS: 90 13:24:23 -173.529994 0.0000 BFGS: 91 13:24:23 -173.529995 0.0000 BFGS: 92 13:24:23 -173.529995 0.0000 BFGS: 93 13:24:23 -173.529995 0.0000 BFGS: 94 13:24:23 -173.529995 0.0000 Minimization converged after 94 steps. Maximum force component: 6.1460305015045595e-09 eV/Angstrom Maximum stress component: 7.360026170901906e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[0.00000000e+00 3.02572752e-34 5.06457369e-01] [0.00000000e+00 0.00000000e+00 6.45736908e-03] [3.33333333e-01 6.66666667e-01 9.27792830e-01] [6.66666667e-01 3.33333333e-01 4.27792830e-01] [3.33333333e-01 6.66666667e-01 5.77456883e-01] [6.66666667e-01 3.33333333e-01 7.74568831e-02] [1.85516981e-01 8.14483019e-01 2.49194984e-01] [1.85516981e-01 3.71033963e-01 2.49194984e-01] [6.28966037e-01 8.14483019e-01 2.49194984e-01] [8.14483019e-01 1.85516981e-01 7.49194984e-01] [8.14483019e-01 6.28966037e-01 7.49194984e-01] [3.71033963e-01 1.85516981e-01 7.49194984e-01] [3.33333333e-01 6.66666667e-01 3.39402545e-01] [6.66666667e-01 3.33333333e-01 8.39402545e-01]] cellpar = Cell([[5.826556266166446, 6.74129158366478e-18, -1.7371095440957388e-36], [-2.913278133083223, 5.045945743079556, -2.962027247027875e-36], [4.04514009095302e-37, 1.151351861573575e-35, 6.462128802592036]]) forces = [[-6.93290876e-47 -1.97328578e-45 -1.10753517e-09] [-6.93290876e-47 -1.97328578e-45 -1.10753517e-09] [ 2.57046100e-23 -4.45216906e-23 -1.90422377e-09] [ 2.57046100e-23 -4.45216906e-23 -1.90422377e-09] [-2.82750710e-22 1.33565072e-22 1.50110931e-11] [ 2.57046100e-22 -8.90433811e-23 1.50110931e-11] [ 5.32261855e-09 -3.07301525e-09 -2.23406449e-10] [ 6.07630906e-23 6.14603050e-09 -2.23406449e-10] [-5.32261855e-09 -3.07301525e-09 -2.23406449e-10] [-5.32261855e-09 3.07301525e-09 -2.23406449e-10] [-2.76370292e-22 -6.14603050e-09 -2.23406449e-10] [ 5.32261855e-09 3.07301525e-09 -2.23406449e-10] [-5.14092201e-23 8.90433811e-23 3.66696954e-09] [-5.14092201e-23 8.90433811e-23 3.66696954e-09]] stress = [ 7.36002617e-10 7.36002617e-10 -5.58321350e-11 -4.53610939e-33 -8.72974659e-34 1.44796622e-25] energy per atom = -12.394999609850714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0