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_2019_Ge__MO_183216355174_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 16:13:17 -99.237508 0.972803 BFGS: 1 16:13:17 -99.496337 0.932283 BFGS: 2 16:13:17 -100.183016 0.828524 BFGS: 3 16:13:17 -100.577154 0.771137 BFGS: 4 16:13:18 -100.791541 0.747997 BFGS: 5 16:13:18 -100.944183 0.742400 BFGS: 6 16:13:19 -101.095514 0.739929 BFGS: 7 16:13:20 -101.257019 0.732806 BFGS: 8 16:13:20 -101.426983 0.717833 BFGS: 9 16:13:21 -101.601664 0.705979 BFGS: 10 16:13:21 -101.778534 0.750530 BFGS: 11 16:13:22 -101.955494 0.794286 BFGS: 12 16:13:22 -102.165141 0.804631 BFGS: 13 16:13:22 -102.491745 0.783852 BFGS: 14 16:13:22 -102.774824 0.770926 BFGS: 15 16:13:23 -102.998634 0.774367 BFGS: 16 16:13:23 -103.211473 0.738039 BFGS: 17 16:13:23 -103.396508 0.789229 BFGS: 18 16:13:23 -103.556866 0.825733 BFGS: 19 16:13:24 -103.681887 0.843624 BFGS: 20 16:13:24 -103.761676 0.832071 BFGS: 21 16:13:24 -103.796936 0.819229 BFGS: 22 16:13:25 -103.870995 0.789964 BFGS: 23 16:13:25 -103.948463 0.759825 BFGS: 24 16:13:25 -104.021382 0.732854 BFGS: 25 16:13:26 -104.088096 0.705617 BFGS: 26 16:13:26 -104.144767 0.676022 BFGS: 27 16:13:26 -104.187792 0.643743 BFGS: 28 16:13:26 -104.216959 0.611224 BFGS: 29 16:13:26 -104.238291 0.583877 BFGS: 30 16:13:27 -104.260336 0.562852 BFGS: 31 16:13:27 -104.285876 0.546139 BFGS: 32 16:13:27 -104.314289 0.531500 BFGS: 33 16:13:27 -104.344540 0.517682 BFGS: 34 16:13:28 -104.375720 0.503768 BFGS: 35 16:13:28 -104.407196 0.489282 BFGS: 36 16:13:28 -104.438554 0.473926 BFGS: 37 16:13:29 -104.469577 0.457616 BFGS: 38 16:13:29 -104.500160 0.440342 BFGS: 39 16:13:29 -104.530282 0.422174 BFGS: 40 16:13:29 -104.559953 0.403196 BFGS: 41 16:13:30 -104.589202 0.390161 BFGS: 42 16:13:30 -104.618063 0.380967 BFGS: 43 16:13:30 -104.646563 0.373182 BFGS: 44 16:13:30 -104.674724 0.378089 BFGS: 45 16:13:31 -104.702556 0.382214 BFGS: 46 16:13:31 -104.730059 0.385524 BFGS: 47 16:13:31 -104.757225 0.387983 BFGS: 48 16:13:31 -104.784033 0.389553 BFGS: 49 16:13:31 -104.810452 0.390193 BFGS: 50 16:13:31 -104.836442 0.389861 BFGS: 51 16:13:31 -104.861954 0.388511 BFGS: 52 16:13:31 -104.886931 0.386092 BFGS: 53 16:13:31 -104.911304 0.382551 BFGS: 54 16:13:31 -104.934999 0.377826 BFGS: 55 16:13:31 -104.957933 0.371849 BFGS: 56 16:13:31 -104.980017 0.364542 BFGS: 57 16:13:31 -105.001153 0.355811 BFGS: 58 16:13:31 -105.021451 0.345604 BFGS: 59 16:13:32 -105.040092 0.336024 BFGS: 60 16:13:32 -105.057451 0.326780 BFGS: 61 16:13:32 -105.073659 0.317190 BFGS: 62 16:13:32 -105.088824 0.306981 BFGS: 63 16:13:32 -105.102946 0.295776 BFGS: 64 16:13:32 -105.116015 0.283268 BFGS: 65 16:13:32 -105.127977 0.269063 BFGS: 66 16:13:33 -105.138766 0.252692 BFGS: 67 16:13:34 -105.148294 0.233483 BFGS: 68 16:13:34 -105.156465 0.210394 BFGS: 69 16:13:34 -105.163187 0.181481 BFGS: 70 16:13:34 -105.168436 0.141947 BFGS: 71 16:13:35 -105.171774 0.101744 BFGS: 72 16:13:35 -105.175306 0.076073 BFGS: 73 16:13:35 -105.179773 0.049646 BFGS: 74 16:13:36 -105.181890 0.036667 BFGS: 75 16:13:36 -105.182567 0.022527 BFGS: 76 16:13:36 -105.182767 0.013689 BFGS: 77 16:13:36 -105.182914 0.006776 BFGS: 78 16:13:36 -105.182984 0.003881 BFGS: 79 16:13:36 -105.182998 0.001122 BFGS: 80 16:13:36 -105.182999 0.000275 BFGS: 81 16:13:36 -105.182999 0.000084 BFGS: 82 16:13:37 -105.182999 0.000022 BFGS: 83 16:13:37 -105.182999 0.000007 BFGS: 84 16:13:37 -105.182999 0.000000 BFGS: 85 16:13:37 -105.182999 0.000000 BFGS: 86 16:13:37 -105.182999 0.000000 Minimization converged after 86 steps. Maximum force component: 1.0468711832679675e-09 eV/Angstrom Maximum stress component: 3.0606884707487063e-11 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. 0.28218113] [0.66666667 0.33333333 0.61551447] [0.33333333 0.66666667 0.9488478 ] [1. 1. 0.71781887] [0.66666667 0.33333333 0.0511522 ] [0.33333333 0.66666667 0.38448553] [0.74171528 0.79806536 0.15678378] [0.20193464 0.94364992 0.15678378] [0.05635008 0.25828472 0.15678378] [0.40838195 0.1313987 0.49011711] [0.8686013 0.27698325 0.49011711] [0.72301675 0.59161805 0.49011711] [0.07504861 0.46473203 0.82345044] [0.53526797 0.61031658 0.82345044] [0.38968342 0.92495139 0.82345044] [0.25828472 0.20193464 0.84321622] [0.79806536 0.05635008 0.84321622] [0.94364992 0.74171528 0.84321622] [0.92495139 0.53526797 0.17654956] [0.46473203 0.38968342 0.17654956] [0.61031658 0.07504861 0.17654956] [0.59161805 0.8686013 0.50988289] [0.1313987 0.72301675 0.50988289] [0.27698325 0.40838195 0.50988289]] cellpar = Cell([[10.610113549650812, -3.4433209192033945e-14, -6.689540702294033e-17], [-5.305056774825377, 9.188627871035111, -3.5625167287671507e-16], [-3.884370636393454e-17, 2.2638121061147484e-15, 5.351270671880209]]) forces = [[ 6.25328087e-27 -3.64429448e-25 -8.61449976e-10] [ 6.25354243e-27 -3.64429498e-25 -8.61449976e-10] [ 6.25354243e-27 -3.64429498e-25 -8.61449976e-10] [-6.25330994e-27 3.64429901e-25 8.61449976e-10] [-6.25354243e-27 3.64429901e-25 8.61449976e-10] [-6.25354243e-27 3.64429901e-25 8.61449976e-10] [-7.71887652e-10 -7.56793735e-10 -8.11991378e-10] [ 1.04134643e-09 -2.90077448e-10 -8.11991378e-10] [-2.69458774e-10 1.04687118e-09 -8.11991378e-10] [-7.71887652e-10 -7.56793735e-10 -8.11991378e-10] [ 1.04134643e-09 -2.90077448e-10 -8.11991378e-10] [-2.69458774e-10 1.04687118e-09 -8.11991378e-10] [-7.71887652e-10 -7.56793735e-10 -8.11991378e-10] [ 1.04134643e-09 -2.90077448e-10 -8.11991378e-10] [-2.69458774e-10 1.04687118e-09 -8.11991378e-10] [ 7.71887652e-10 7.56793735e-10 8.11991378e-10] [-1.04134643e-09 2.90077448e-10 8.11991378e-10] [ 2.69458774e-10 -1.04687118e-09 8.11991378e-10] [ 7.71887652e-10 7.56793735e-10 8.11991378e-10] [-1.04134643e-09 2.90077448e-10 8.11991378e-10] [ 2.69458774e-10 -1.04687118e-09 8.11991378e-10] [ 7.71887652e-10 7.56793735e-10 8.11991378e-10] [-1.04134643e-09 2.90077448e-10 8.11991378e-10] [ 2.69458774e-10 -1.04687118e-09 8.11991378e-10]] stress = [ 3.06068847e-11 3.06068847e-11 1.59662944e-11 -9.91798109e-27 1.13788922e-27 -9.72526998e-27] energy per atom = 0.3098744039348418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0