element(s): ['Ge'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.987862', '0.59467082', '0.28459834', '0.97083447', '0.27554619', '0.46752457'] model name: SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0. 0. 0.28459834] [0.73286606 0.77044384 0.23796841]] spacegroup = 148 cell = [[9.9879, 0, 0], [-4.99395, 8.6497751304586, 0], [0, 0, 5.9395]] ========================================= Step Time Energy fmax BFGS: 0 16:06:20 -99.688056 1.6298 BFGS: 1 16:06:20 -99.840931 1.6089 BFGS: 2 16:06:20 -100.124891 1.5558 BFGS: 3 16:06:20 -100.363607 1.4940 BFGS: 4 16:06:20 -100.566684 1.4248 BFGS: 5 16:06:20 -100.741983 1.3497 BFGS: 6 16:06:20 -100.895504 1.2700 BFGS: 7 16:06:20 -101.031605 1.1869 BFGS: 8 16:06:20 -101.153355 1.1017 BFGS: 9 16:06:20 -101.262888 1.0152 BFGS: 10 16:06:20 -101.361703 0.9284 BFGS: 11 16:06:20 -101.450892 0.8420 BFGS: 12 16:06:20 -101.531302 0.7566 BFGS: 13 16:06:20 -101.603656 0.6727 BFGS: 14 16:06:20 -101.668623 0.5908 BFGS: 15 16:06:20 -101.726876 0.5114 BFGS: 16 16:06:20 -101.779122 0.4347 BFGS: 17 16:06:20 -101.826121 0.3611 BFGS: 18 16:06:20 -101.868706 0.2908 BFGS: 19 16:06:20 -101.907799 0.2668 BFGS: 20 16:06:20 -101.944522 0.2571 BFGS: 21 16:06:20 -101.979233 0.2507 BFGS: 22 16:06:20 -102.012870 0.2482 BFGS: 23 16:06:20 -102.046435 0.2506 BFGS: 24 16:06:20 -102.081007 0.2587 BFGS: 25 16:06:20 -102.117784 0.2786 BFGS: 26 16:06:20 -102.158138 0.2954 BFGS: 27 16:06:20 -102.203698 0.3248 BFGS: 28 16:06:20 -102.256404 0.3610 BFGS: 29 16:06:20 -102.318477 0.4019 BFGS: 30 16:06:20 -102.392181 0.4434 BFGS: 31 16:06:20 -102.478897 0.4764 BFGS: 32 16:06:20 -102.576561 0.4880 BFGS: 33 16:06:20 -102.676154 0.4545 BFGS: 34 16:06:20 -102.764385 0.3338 BFGS: 35 16:06:20 -102.824482 0.2011 BFGS: 36 16:06:20 -102.855648 0.1258 BFGS: 37 16:06:20 -102.861486 0.1168 BFGS: 38 16:06:20 -102.869730 0.1006 BFGS: 39 16:06:20 -102.872972 0.0964 BFGS: 40 16:06:20 -102.874013 0.0993 BFGS: 41 16:06:20 -102.874557 0.1034 BFGS: 42 16:06:20 -102.875589 0.1128 BFGS: 43 16:06:20 -102.877035 0.1268 BFGS: 44 16:06:20 -102.879151 0.1456 BFGS: 45 16:06:20 -102.882503 0.1690 BFGS: 46 16:06:20 -102.886943 0.1898 BFGS: 47 16:06:20 -102.892069 0.2070 BFGS: 48 16:06:20 -102.897741 0.2218 BFGS: 49 16:06:20 -102.903861 0.2359 BFGS: 50 16:06:20 -102.910367 0.2566 BFGS: 51 16:06:20 -102.917215 0.2755 BFGS: 52 16:06:20 -102.924369 0.2929 BFGS: 53 16:06:20 -102.931800 0.3086 BFGS: 54 16:06:20 -102.939480 0.3229 BFGS: 55 16:06:20 -102.947385 0.3355 BFGS: 56 16:06:20 -102.955493 0.3467 BFGS: 57 16:06:20 -102.963780 0.3563 BFGS: 58 16:06:20 -102.972225 0.3643 BFGS: 59 16:06:20 -102.980808 0.3709 BFGS: 60 16:06:20 -102.989505 0.3759 BFGS: 61 16:06:20 -102.998296 0.3793 BFGS: 62 16:06:20 -103.007158 0.3812 BFGS: 63 16:06:20 -103.016069 0.3816 BFGS: 64 16:06:20 -103.025004 0.3803 BFGS: 65 16:06:20 -103.033941 0.3776 BFGS: 66 16:06:20 -103.042853 0.3732 BFGS: 67 16:06:20 -103.051713 0.3672 BFGS: 68 16:06:20 -103.060494 0.3596 BFGS: 69 16:06:20 -103.069165 0.3504 BFGS: 70 16:06:20 -103.077695 0.3395 BFGS: 71 16:06:20 -103.086050 0.3270 BFGS: 72 16:06:20 -103.094194 0.3127 BFGS: 73 16:06:20 -103.102086 0.2966 BFGS: 74 16:06:20 -103.109684 0.2786 BFGS: 75 16:06:20 -103.116941 0.2587 BFGS: 76 16:06:20 -103.123804 0.2367 BFGS: 77 16:06:20 -103.130214 0.2124 BFGS: 78 16:06:20 -103.136101 0.1857 BFGS: 79 16:06:20 -103.141384 0.1559 BFGS: 80 16:06:20 -103.145960 0.1225 BFGS: 81 16:06:20 -103.149694 0.0839 BFGS: 82 16:06:20 -103.152359 0.0358 BFGS: 83 16:06:20 -103.153351 0.0244 BFGS: 84 16:06:20 -103.154357 0.0219 BFGS: 85 16:06:20 -103.155063 0.0157 BFGS: 86 16:06:20 -103.155243 0.0084 BFGS: 87 16:06:20 -103.155273 0.0045 BFGS: 88 16:06:20 -103.155283 0.0029 BFGS: 89 16:06:20 -103.155289 0.0013 BFGS: 90 16:06:20 -103.155291 0.0005 BFGS: 91 16:06:20 -103.155291 0.0000 BFGS: 92 16:06:20 -103.155291 0.0000 BFGS: 93 16:06:20 -103.155291 0.0000 BFGS: 94 16:06:20 -103.155291 0.0000 BFGS: 95 16:06:20 -103.155291 0.0000 Minimization converged after 95 steps. Maximum force component: 2.4671624986481027e-09 eV/Angstrom Maximum stress component: 1.046323171724033e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0. 0. 0.30676059] [0.66666667 0.33333333 0.64009392] [0.33333333 0.66666667 0.97342726] [1. 1. 0.69323941] [0.66666667 0.33333333 0.02657274] [0.33333333 0.66666667 0.35990608] [0.72849789 0.76118048 0.28638374] [0.23881952 0.9673174 0.28638374] [0.0326826 0.27150211 0.28638374] [0.39516455 0.09451382 0.61971708] [0.90548618 0.30065074 0.61971708] [0.69934926 0.60483545 0.61971708] [0.06183122 0.42784715 0.95305041] [0.57215285 0.63398407 0.95305041] [0.36601593 0.93816878 0.95305041] [0.27150211 0.23881952 0.71361626] [0.76118048 0.0326826 0.71361626] [0.9673174 0.72849789 0.71361626] [0.93816878 0.57215285 0.04694959] [0.42784715 0.36601593 0.04694959] [0.63398407 0.06183122 0.04694959] [0.60483545 0.90548618 0.38028292] [0.09451382 0.69934926 0.38028292] [0.30065074 0.39516455 0.38028292]] cellpar = Cell([[10.462784650900609, -3.5540601761616273e-14, 8.722304593481978e-17], [-5.23139232545027, 9.061037302005829, 9.377708170944639e-18], [4.96835980994452e-17, 2.5411100295479373e-15, 6.575246028964282]]) forces = [[-1.31807200e-26 -6.74108193e-25 -1.74428831e-09] [-1.31800608e-26 -6.74108094e-25 -1.74428831e-09] [-1.31800035e-26 -6.74108193e-25 -1.74428831e-09] [ 1.31796023e-26 6.74108094e-25 1.74428831e-09] [ 1.31794303e-26 6.74108789e-25 1.74428831e-09] [ 1.31793730e-26 6.74108888e-25 1.74428831e-09] [ 9.46474385e-10 -2.30238662e-09 -3.75317893e-10] [ 1.52068811e-09 1.97086417e-09 -3.75317893e-10] [-2.46716250e-09 3.31522451e-10 -3.75317893e-10] [ 9.46474385e-10 -2.30238662e-09 -3.75317893e-10] [ 1.52068811e-09 1.97086417e-09 -3.75317893e-10] [-2.46716250e-09 3.31522451e-10 -3.75317893e-10] [ 9.46474385e-10 -2.30238662e-09 -3.75317893e-10] [ 1.52068811e-09 1.97086417e-09 -3.75317893e-10] [-2.46716250e-09 3.31522451e-10 -3.75317893e-10] [-9.46474385e-10 2.30238662e-09 3.75317893e-10] [-1.52068811e-09 -1.97086417e-09 3.75317893e-10] [ 2.46716250e-09 -3.31522451e-10 3.75317893e-10] [-9.46474385e-10 2.30238662e-09 3.75317893e-10] [-1.52068811e-09 -1.97086417e-09 3.75317893e-10] [ 2.46716250e-09 -3.31522451e-10 3.75317893e-10] [-9.46474385e-10 2.30238662e-09 3.75317893e-10] [-1.52068811e-09 -1.97086417e-09 3.75317893e-10] [ 2.46716250e-09 -3.31522451e-10 3.75317893e-10]] stress = [ 6.30242422e-12 6.30242422e-12 -1.04632317e-10 -3.01306330e-26 -8.98113573e-27 -4.10889082e-27] energy per atom = 0.6074449088779007 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0