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 12:18:47 -99.688056 1.629759 BFGS: 1 12:18:47 -99.840931 1.608877 BFGS: 2 12:18:47 -100.124891 1.555816 BFGS: 3 12:18:47 -100.363607 1.493981 BFGS: 4 12:18:48 -100.566684 1.424791 BFGS: 5 12:18:48 -100.741983 1.349667 BFGS: 6 12:18:48 -100.895504 1.269963 BFGS: 7 12:18:48 -101.031605 1.186928 BFGS: 8 12:18:48 -101.153355 1.101685 BFGS: 9 12:18:48 -101.262888 1.015223 BFGS: 10 12:18:48 -101.361703 0.928403 BFGS: 11 12:18:48 -101.450892 0.841968 BFGS: 12 12:18:49 -101.531302 0.756552 BFGS: 13 12:18:49 -101.603656 0.672693 BFGS: 14 12:18:49 -101.668623 0.590848 BFGS: 15 12:18:49 -101.726876 0.511410 BFGS: 16 12:18:49 -101.779122 0.434723 BFGS: 17 12:18:49 -101.826121 0.361098 BFGS: 18 12:18:49 -101.868706 0.290830 BFGS: 19 12:18:49 -101.907799 0.266773 BFGS: 20 12:18:50 -101.944522 0.257107 BFGS: 21 12:18:50 -101.979233 0.250683 BFGS: 22 12:18:50 -102.012870 0.248238 BFGS: 23 12:18:50 -102.046435 0.250623 BFGS: 24 12:18:50 -102.081007 0.258747 BFGS: 25 12:18:50 -102.117784 0.278571 BFGS: 26 12:18:50 -102.158138 0.295436 BFGS: 27 12:18:50 -102.203698 0.324825 BFGS: 28 12:18:51 -102.256404 0.360990 BFGS: 29 12:18:51 -102.318477 0.401891 BFGS: 30 12:18:51 -102.392181 0.443353 BFGS: 31 12:18:51 -102.478897 0.476437 BFGS: 32 12:18:51 -102.576561 0.488044 BFGS: 33 12:18:51 -102.676154 0.454486 BFGS: 34 12:18:51 -102.764385 0.333774 BFGS: 35 12:18:51 -102.824482 0.201078 BFGS: 36 12:18:52 -102.855648 0.125842 BFGS: 37 12:18:52 -102.861486 0.116775 BFGS: 38 12:18:52 -102.869730 0.100612 BFGS: 39 12:18:52 -102.872972 0.096405 BFGS: 40 12:18:52 -102.874013 0.099318 BFGS: 41 12:18:52 -102.874557 0.103393 BFGS: 42 12:18:52 -102.875589 0.112825 BFGS: 43 12:18:52 -102.877035 0.126829 BFGS: 44 12:18:52 -102.879151 0.145628 BFGS: 45 12:18:53 -102.882503 0.169010 BFGS: 46 12:18:53 -102.886943 0.189803 BFGS: 47 12:18:53 -102.892069 0.207005 BFGS: 48 12:18:53 -102.897741 0.221795 BFGS: 49 12:18:53 -102.903861 0.235887 BFGS: 50 12:18:53 -102.910367 0.256573 BFGS: 51 12:18:53 -102.917215 0.275536 BFGS: 52 12:18:53 -102.924369 0.292875 BFGS: 53 12:18:54 -102.931800 0.308640 BFGS: 54 12:18:54 -102.939480 0.322855 BFGS: 55 12:18:54 -102.947385 0.335530 BFGS: 56 12:18:54 -102.955493 0.346669 BFGS: 57 12:18:54 -102.963780 0.356275 BFGS: 58 12:18:54 -102.972225 0.364346 BFGS: 59 12:18:54 -102.980808 0.370880 BFGS: 60 12:18:55 -102.989505 0.375873 BFGS: 61 12:18:55 -102.998296 0.379322 BFGS: 62 12:18:55 -103.007158 0.381222 BFGS: 63 12:18:55 -103.016069 0.381566 BFGS: 64 12:18:55 -103.025004 0.380346 BFGS: 65 12:18:55 -103.033941 0.377555 BFGS: 66 12:18:55 -103.042853 0.373182 BFGS: 67 12:18:55 -103.051713 0.367212 BFGS: 68 12:18:56 -103.060494 0.359629 BFGS: 69 12:18:56 -103.069165 0.350412 BFGS: 70 12:18:56 -103.077695 0.339535 BFGS: 71 12:18:56 -103.086050 0.326965 BFGS: 72 12:18:56 -103.094194 0.312659 BFGS: 73 12:18:56 -103.102086 0.296563 BFGS: 74 12:18:56 -103.109684 0.278607 BFGS: 75 12:18:56 -103.116941 0.258695 BFGS: 76 12:18:57 -103.123804 0.236699 BFGS: 77 12:18:57 -103.130214 0.212440 BFGS: 78 12:18:57 -103.136101 0.185651 BFGS: 79 12:18:57 -103.141384 0.155917 BFGS: 80 12:18:57 -103.145960 0.122513 BFGS: 81 12:18:57 -103.149694 0.083941 BFGS: 82 12:18:57 -103.152359 0.035773 BFGS: 83 12:18:57 -103.153351 0.024425 BFGS: 84 12:18:58 -103.154357 0.021930 BFGS: 85 12:18:58 -103.155063 0.015709 BFGS: 86 12:18:58 -103.155243 0.008417 BFGS: 87 12:18:58 -103.155273 0.004482 BFGS: 88 12:18:58 -103.155283 0.002860 BFGS: 89 12:18:58 -103.155289 0.001255 BFGS: 90 12:18:59 -103.155291 0.000483 BFGS: 91 12:18:59 -103.155291 0.000015 BFGS: 92 12:18:59 -103.155291 0.000001 BFGS: 93 12:18:59 -103.155291 0.000000 BFGS: 94 12:18:59 -103.155291 0.000000 BFGS: 95 12:18:59 -103.155291 0.000000 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