element(s): ['Ge'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1602', '0.55650944'] model name: EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[5.1602, 0, 0], [0, 5.1602, 0], [0, 0, 2.8717]] ========================================= Step Time Energy fmax BFGS: 0 16:23:09 -21.917396 4.505957 BFGS: 1 16:23:09 -22.087231 2.509462 BFGS: 2 16:23:09 -22.228377 2.323662 BFGS: 3 16:23:09 -22.370098 2.569737 BFGS: 4 16:23:09 -22.535444 3.306903 BFGS: 5 16:23:09 -22.740820 4.237164 BFGS: 6 16:23:09 -22.974449 4.894056 BFGS: 7 16:23:09 -23.202872 4.854709 BFGS: 8 16:23:09 -23.381294 3.781876 BFGS: 9 16:23:09 -23.472370 2.167221 BFGS: 10 16:23:09 -23.498294 2.260986 BFGS: 11 16:23:09 -23.588700 2.147849 BFGS: 12 16:23:09 -23.697588 2.814611 BFGS: 13 16:23:09 -23.885886 3.017889 BFGS: 14 16:23:09 -24.067419 2.953498 BFGS: 15 16:23:09 -24.238983 2.851411 BFGS: 16 16:23:09 -24.401258 2.787431 BFGS: 17 16:23:09 -24.555644 2.770657 BFGS: 18 16:23:09 -24.702605 2.781507 BFGS: 19 16:23:09 -24.841157 2.787078 BFGS: 20 16:23:09 -24.968976 2.743714 BFGS: 21 16:23:09 -25.083023 2.588459 BFGS: 22 16:23:09 -25.180755 2.211798 BFGS: 23 16:23:09 -25.257231 1.418670 BFGS: 24 16:23:09 -25.291375 0.419200 BFGS: 25 16:23:09 -25.295649 0.098424 BFGS: 26 16:23:09 -25.295943 0.012076 BFGS: 27 16:23:09 -25.295947 0.000324 BFGS: 28 16:23:09 -25.295947 0.000104 BFGS: 29 16:23:09 -25.295947 0.000002 BFGS: 30 16:23:09 -25.295947 0.000000 BFGS: 31 16:23:09 -25.295947 0.000000 Minimization converged after 31 steps. Maximum force component: 1.8131139579248466e-31 eV/Angstrom Maximum stress component: 3.164345649874432e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[1.33501017e-32 3.55976749e-33 1.44416448e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 7.20109489e-34 7.50000000e-01]] cellpar = Cell([[5.883891192436767, -3.410271175263959e-36, -2.6013458234192753e-36], [1.0380133061860284e-34, 5.883891192436768, -4.025643569601449e-18], [9.366095080407161e-36, -3.2628174925167472e-18, 3.048986261660641]]) forces = [[-1.08786837e-31 -4.53278489e-32 8.22098752e-33] [-3.62622792e-32 1.81311396e-31 9.39541431e-33] [ 3.62622792e-32 9.06556979e-33 -6.20248600e-51] [-1.44659683e-66 -8.15901281e-32 -2.34885358e-33]] stress = [ 3.16434565e-12 3.16434565e-12 7.21198355e-13 1.03302270e-29 -9.12565396e-48 -4.15875368e-63] energy per atom = -6.323986710381978 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0