element(s): ['C'] AFLOW prototype label: A_hP12_194_e2f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971'] model name: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.18686753] [0.33333333 0.66666667 0.52076763] [0.33333333 0.66666667 0.6450971 ]] spacegroup = 194 cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]] ========================================= Step Time Energy fmax BFGS: 0 16:48:01 -95.764819 0.515810 BFGS: 1 16:48:01 -95.779409 0.476021 BFGS: 2 16:48:01 -95.810698 0.303546 BFGS: 3 16:48:01 -95.815060 0.249689 BFGS: 4 16:48:02 -95.823442 0.119898 BFGS: 5 16:48:02 -95.826603 0.060477 BFGS: 6 16:48:02 -95.827518 0.055143 BFGS: 7 16:48:02 -95.827712 0.050824 BFGS: 8 16:48:03 -95.827997 0.055097 BFGS: 9 16:48:03 -95.828455 0.053637 BFGS: 10 16:48:03 -95.829040 0.039708 BFGS: 11 16:48:04 -95.829475 0.037270 BFGS: 12 16:48:04 -95.829659 0.025052 BFGS: 13 16:48:04 -95.829710 0.010704 BFGS: 14 16:48:04 -95.829723 0.003745 BFGS: 15 16:48:05 -95.829726 0.001300 BFGS: 16 16:48:05 -95.829726 0.000438 BFGS: 17 16:48:05 -95.829726 0.000333 BFGS: 18 16:48:05 -95.829726 0.000158 BFGS: 19 16:48:06 -95.829726 0.000029 BFGS: 20 16:48:06 -95.829726 0.000006 BFGS: 21 16:48:06 -95.829726 0.000000 BFGS: 22 16:48:07 -95.829726 0.000000 BFGS: 23 16:48:07 -95.829726 0.000000 Minimization converged after 23 steps. Maximum force component: 1.8854764672032297e-09 eV/Angstrom Maximum stress component: 2.1076294037909524e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.19922712e-35 0.00000000e+00 1.86043966e-01] [0.00000000e+00 6.88191522e-35 6.86043966e-01] [0.00000000e+00 7.10604781e-35 8.13956034e-01] [2.08036234e-34 0.00000000e+00 3.13956034e-01] [3.33333333e-01 6.66666667e-01 5.21125627e-01] [6.66666667e-01 3.33333333e-01 2.11256272e-02] [6.66666667e-01 3.33333333e-01 4.78874373e-01] [3.33333333e-01 6.66666667e-01 9.78874373e-01] [3.33333333e-01 6.66666667e-01 6.46376905e-01] [6.66666667e-01 3.33333333e-01 1.46376905e-01] [6.66666667e-01 3.33333333e-01 3.53623095e-01] [3.33333333e-01 6.66666667e-01 8.53623095e-01]] cellpar = Cell([[2.5126292281777576, -1.4960609923294369e-18, 3.2751322491237488e-37], [-1.2563146140888788, 2.176000741893225, 6.185119931238085e-37], [1.8415879514865606e-36, 3.625826263022455e-36, 12.284491014879054]]) forces = [[ 9.29116391e-32 -8.94042664e-32 1.88547647e-09] [-4.12940618e-32 3.57617066e-32 1.88547647e-09] [-4.12940618e-32 -5.56482808e-46 -1.88547647e-09] [ 5.67793350e-32 8.94042664e-33 -1.88547647e-09] [-4.12940618e-32 -1.43046826e-31 7.88705175e-11] [-3.20028979e-31 1.25165973e-31 7.88705175e-11] [ 4.12940618e-32 1.43046826e-31 -7.88705175e-11] [ 6.19410927e-32 3.57617066e-32 -7.88705175e-11] [-2.06470309e-32 -1.43046826e-31 -7.19326586e-10] [-8.25881236e-32 1.43046826e-31 -7.19326586e-10] [-2.89058433e-31 1.07285120e-31 7.19326586e-10] [ 6.19410927e-32 2.12275801e-46 7.19326586e-10]] stress = [-5.64463492e-11 -5.64463492e-11 -2.10762940e-10 -6.20961056e-32 -3.94008274e-32 5.01880157e-27] energy per atom = -0.6720852541717939 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0