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 16:13:24 -99.688056 1.629759 BFGS: 1 16:13:25 -99.840931 1.608877 BFGS: 2 16:13:25 -100.124891 1.555816 BFGS: 3 16:13:25 -100.363607 1.493981 BFGS: 4 16:13:25 -100.566684 1.424791 BFGS: 5 16:13:25 -100.741983 1.349667 BFGS: 6 16:13:25 -100.895504 1.269963 BFGS: 7 16:13:25 -101.031605 1.186928 BFGS: 8 16:13:25 -101.153355 1.101685 BFGS: 9 16:13:25 -101.262888 1.015223 BFGS: 10 16:13:25 -101.361703 0.928403 BFGS: 11 16:13:26 -101.450892 0.841968 BFGS: 12 16:13:26 -101.531302 0.756552 BFGS: 13 16:13:26 -101.603656 0.672693 BFGS: 14 16:13:27 -101.668623 0.590848 BFGS: 15 16:13:27 -101.726876 0.511410 BFGS: 16 16:13:27 -101.779122 0.434723 BFGS: 17 16:13:28 -101.826121 0.361098 BFGS: 18 16:13:28 -101.868706 0.290830 BFGS: 19 16:13:28 -101.907799 0.266773 BFGS: 20 16:13:28 -101.944522 0.257107 BFGS: 21 16:13:29 -101.979233 0.250683 BFGS: 22 16:13:29 -102.012870 0.248238 BFGS: 23 16:13:29 -102.046435 0.250623 BFGS: 24 16:13:29 -102.081007 0.258747 BFGS: 25 16:13:30 -102.117784 0.278571 BFGS: 26 16:13:30 -102.158138 0.295436 BFGS: 27 16:13:30 -102.203698 0.324825 BFGS: 28 16:13:30 -102.256404 0.360990 BFGS: 29 16:13:30 -102.318477 0.401891 BFGS: 30 16:13:30 -102.392181 0.443353 BFGS: 31 16:13:31 -102.478897 0.476437 BFGS: 32 16:13:31 -102.576561 0.488044 BFGS: 33 16:13:31 -102.676154 0.454486 BFGS: 34 16:13:32 -102.764385 0.333774 BFGS: 35 16:13:32 -102.824482 0.201078 BFGS: 36 16:13:32 -102.855648 0.125842 BFGS: 37 16:13:32 -102.861486 0.116775 BFGS: 38 16:13:32 -102.869730 0.100612 BFGS: 39 16:13:33 -102.872972 0.096405 BFGS: 40 16:13:33 -102.874013 0.099318 BFGS: 41 16:13:34 -102.874557 0.103393 BFGS: 42 16:13:34 -102.875589 0.112825 BFGS: 43 16:13:34 -102.877035 0.126829 BFGS: 44 16:13:34 -102.879151 0.145628 BFGS: 45 16:13:35 -102.882503 0.169010 BFGS: 46 16:13:35 -102.886943 0.189803 BFGS: 47 16:13:36 -102.892069 0.207005 BFGS: 48 16:13:36 -102.897741 0.221795 BFGS: 49 16:13:36 -102.903861 0.235887 BFGS: 50 16:13:36 -102.910367 0.256573 BFGS: 51 16:13:37 -102.917215 0.275536 BFGS: 52 16:13:37 -102.924369 0.292875 BFGS: 53 16:13:37 -102.931800 0.308640 BFGS: 54 16:13:37 -102.939480 0.322855 BFGS: 55 16:13:38 -102.947385 0.335530 BFGS: 56 16:13:38 -102.955493 0.346669 BFGS: 57 16:13:38 -102.963780 0.356275 BFGS: 58 16:13:39 -102.972225 0.364346 BFGS: 59 16:13:39 -102.980808 0.370880 BFGS: 60 16:13:39 -102.989505 0.375873 BFGS: 61 16:13:39 -102.998296 0.379322 BFGS: 62 16:13:39 -103.007158 0.381222 BFGS: 63 16:13:40 -103.016069 0.381566 BFGS: 64 16:13:40 -103.025004 0.380346 BFGS: 65 16:13:40 -103.033941 0.377555 BFGS: 66 16:13:40 -103.042853 0.373182 BFGS: 67 16:13:41 -103.051713 0.367212 BFGS: 68 16:13:41 -103.060494 0.359629 BFGS: 69 16:13:41 -103.069165 0.350412 BFGS: 70 16:13:42 -103.077695 0.339535 BFGS: 71 16:13:42 -103.086050 0.326965 BFGS: 72 16:13:42 -103.094194 0.312659 BFGS: 73 16:13:42 -103.102086 0.296563 BFGS: 74 16:13:42 -103.109684 0.278607 BFGS: 75 16:13:43 -103.116941 0.258695 BFGS: 76 16:13:43 -103.123804 0.236699 BFGS: 77 16:13:43 -103.130214 0.212440 BFGS: 78 16:13:43 -103.136101 0.185651 BFGS: 79 16:13:43 -103.141384 0.155917 BFGS: 80 16:13:44 -103.145960 0.122513 BFGS: 81 16:13:44 -103.149694 0.083941 BFGS: 82 16:13:44 -103.152359 0.035773 BFGS: 83 16:13:44 -103.153351 0.024425 BFGS: 84 16:13:44 -103.154357 0.021930 BFGS: 85 16:13:45 -103.155063 0.015709 BFGS: 86 16:13:45 -103.155243 0.008417 BFGS: 87 16:13:45 -103.155273 0.004482 BFGS: 88 16:13:46 -103.155283 0.002860 BFGS: 89 16:13:46 -103.155289 0.001255 BFGS: 90 16:13:46 -103.155291 0.000483 BFGS: 91 16:13:47 -103.155291 0.000015 BFGS: 92 16:13:47 -103.155291 0.000001 BFGS: 93 16:13:47 -103.155291 0.000000 BFGS: 94 16:13:47 -103.155291 0.000000 BFGS: 95 16:13:48 -103.155291 0.000000 Minimization converged after 95 steps. Maximum force component: 2.4671549398820306e-09 eV/Angstrom Maximum stress component: 1.0463230292410483e-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 = [[9.36947492e-32 1.63238948e-31 3.06760589e-01] [6.66666667e-01 3.33333333e-01 6.40093923e-01] [3.33333333e-01 6.66666667e-01 9.73427256e-01] [1.00000000e+00 1.00000000e+00 6.93239411e-01] [6.66666667e-01 3.33333333e-01 2.65727441e-02] [3.33333333e-01 6.66666667e-01 3.59906077e-01] [7.28497888e-01 7.61180483e-01 2.86383744e-01] [2.38819517e-01 9.67317405e-01 2.86383744e-01] [3.26825952e-02 2.71502112e-01 2.86383744e-01] [3.95164555e-01 9.45138166e-02 6.19717077e-01] [9.05486183e-01 3.00650738e-01 6.19717077e-01] [6.99349262e-01 6.04835445e-01 6.19717077e-01] [6.18312215e-02 4.27847150e-01 9.53050411e-01] [5.72152850e-01 6.33984071e-01 9.53050411e-01] [3.66015929e-01 9.38168779e-01 9.53050411e-01] [2.71502112e-01 2.38819517e-01 7.13616256e-01] [7.61180483e-01 3.26825952e-02 7.13616256e-01] [9.67317405e-01 7.28497888e-01 7.13616256e-01] [9.38168779e-01 5.72152850e-01 4.69495895e-02] [4.27847150e-01 3.66015929e-01 4.69495895e-02] [6.33984071e-01 6.18312215e-02 4.69495895e-02] [6.04835445e-01 9.05486183e-01 3.80282923e-01] [9.45138166e-02 6.99349262e-01 3.80282923e-01] [3.00650738e-01 3.95164555e-01 3.80282923e-01]] cellpar = Cell([[10.462784650900597, 1.738860848843513e-12, 8.722304593412074e-17], [-5.231392325451813, 9.06103730200495, 9.377708171245751e-18], [4.968359809943878e-17, 2.541110029547915e-15, 6.5752460289642825]]) forces = [[-1.31802455e-26 -6.74107428e-25 -1.74428621e-09] [-1.31802169e-26 -6.74107379e-25 -1.74428621e-09] [-1.31802169e-26 -6.74107379e-25 -1.74428621e-09] [ 1.31801595e-26 6.74107478e-25 1.74428621e-09] [ 1.31801640e-26 6.74107470e-25 1.74428621e-09] [ 1.31801022e-26 6.74107577e-25 1.74428621e-09] [ 9.46467583e-10 -2.30238182e-09 -3.75315753e-10] [ 1.52068736e-09 1.97085588e-09 -3.75315753e-10] [-2.46715494e-09 3.31525941e-10 -3.75315753e-10] [ 9.46467583e-10 -2.30238182e-09 -3.75315753e-10] [ 1.52068736e-09 1.97085588e-09 -3.75315753e-10] [-2.46715494e-09 3.31525941e-10 -3.75315753e-10] [ 9.46467583e-10 -2.30238182e-09 -3.75315753e-10] [ 1.52068736e-09 1.97085588e-09 -3.75315753e-10] [-2.46715494e-09 3.31525941e-10 -3.75315753e-10] [-9.46467583e-10 2.30238182e-09 3.75315753e-10] [-1.52068736e-09 -1.97085588e-09 3.75315753e-10] [ 2.46715494e-09 -3.31525941e-10 3.75315753e-10] [-9.46467583e-10 2.30238182e-09 3.75315753e-10] [-1.52068736e-09 -1.97085588e-09 3.75315753e-10] [ 2.46715494e-09 -3.31525941e-10 3.75315753e-10] [-9.46467583e-10 2.30238182e-09 3.75315753e-10] [-1.52068736e-09 -1.97085588e-09 3.75315753e-10] [ 2.46715494e-09 -3.31525941e-10 3.75315753e-10]] stress = [ 6.30243312e-12 6.30243312e-12 -1.04632303e-10 -3.01306290e-26 -8.98113458e-27 7.60118110e-27] energy per atom = 0.6074449088778996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0