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 16:06:20 -99.237508 0.9728 BFGS: 1 16:06:20 -99.496337 0.9323 BFGS: 2 16:06:20 -100.183016 0.8285 BFGS: 3 16:06:20 -100.577154 0.7711 BFGS: 4 16:06:20 -100.791541 0.7480 BFGS: 5 16:06:20 -100.944183 0.7424 BFGS: 6 16:06:20 -101.095514 0.7399 BFGS: 7 16:06:20 -101.257019 0.7328 BFGS: 8 16:06:20 -101.426983 0.7178 BFGS: 9 16:06:20 -101.601664 0.7060 BFGS: 10 16:06:20 -101.778534 0.7505 BFGS: 11 16:06:20 -101.955494 0.7943 BFGS: 12 16:06:20 -102.165141 0.8046 BFGS: 13 16:06:20 -102.491745 0.7839 BFGS: 14 16:06:20 -102.774824 0.7709 BFGS: 15 16:06:20 -102.998634 0.7744 BFGS: 16 16:06:20 -103.211473 0.7380 BFGS: 17 16:06:20 -103.396508 0.7892 BFGS: 18 16:06:21 -103.556866 0.8257 BFGS: 19 16:06:21 -103.681887 0.8436 BFGS: 20 16:06:21 -103.761676 0.8321 BFGS: 21 16:06:21 -103.796936 0.8192 BFGS: 22 16:06:21 -103.870995 0.7900 BFGS: 23 16:06:21 -103.948463 0.7598 BFGS: 24 16:06:21 -104.021382 0.7329 BFGS: 25 16:06:21 -104.088096 0.7056 BFGS: 26 16:06:21 -104.144767 0.6760 BFGS: 27 16:06:21 -104.187792 0.6437 BFGS: 28 16:06:21 -104.216959 0.6112 BFGS: 29 16:06:21 -104.238291 0.5839 BFGS: 30 16:06:21 -104.260336 0.5629 BFGS: 31 16:06:21 -104.285876 0.5461 BFGS: 32 16:06:21 -104.314289 0.5315 BFGS: 33 16:06:21 -104.344540 0.5177 BFGS: 34 16:06:21 -104.375720 0.5038 BFGS: 35 16:06:21 -104.407196 0.4893 BFGS: 36 16:06:21 -104.438554 0.4739 BFGS: 37 16:06:21 -104.469577 0.4576 BFGS: 38 16:06:21 -104.500160 0.4403 BFGS: 39 16:06:21 -104.530282 0.4222 BFGS: 40 16:06:21 -104.559953 0.4032 BFGS: 41 16:06:21 -104.589202 0.3902 BFGS: 42 16:06:21 -104.618063 0.3810 BFGS: 43 16:06:21 -104.646563 0.3732 BFGS: 44 16:06:21 -104.674724 0.3781 BFGS: 45 16:06:21 -104.702556 0.3822 BFGS: 46 16:06:22 -104.730059 0.3855 BFGS: 47 16:06:22 -104.757225 0.3880 BFGS: 48 16:06:22 -104.784033 0.3896 BFGS: 49 16:06:22 -104.810452 0.3902 BFGS: 50 16:06:22 -104.836442 0.3899 BFGS: 51 16:06:22 -104.861954 0.3885 BFGS: 52 16:06:22 -104.886931 0.3861 BFGS: 53 16:06:22 -104.911304 0.3826 BFGS: 54 16:06:22 -104.934999 0.3778 BFGS: 55 16:06:22 -104.957933 0.3718 BFGS: 56 16:06:22 -104.980017 0.3645 BFGS: 57 16:06:22 -105.001153 0.3558 BFGS: 58 16:06:22 -105.021451 0.3456 BFGS: 59 16:06:22 -105.040092 0.3360 BFGS: 60 16:06:22 -105.057451 0.3268 BFGS: 61 16:06:22 -105.073659 0.3172 BFGS: 62 16:06:22 -105.088824 0.3070 BFGS: 63 16:06:22 -105.102946 0.2958 BFGS: 64 16:06:22 -105.116015 0.2833 BFGS: 65 16:06:22 -105.127977 0.2691 BFGS: 66 16:06:22 -105.138766 0.2527 BFGS: 67 16:06:22 -105.148294 0.2335 BFGS: 68 16:06:22 -105.156465 0.2104 BFGS: 69 16:06:22 -105.163187 0.1815 BFGS: 70 16:06:22 -105.168436 0.1419 BFGS: 71 16:06:22 -105.171774 0.1017 BFGS: 72 16:06:22 -105.175306 0.0761 BFGS: 73 16:06:22 -105.179773 0.0496 BFGS: 74 16:06:22 -105.181890 0.0367 BFGS: 75 16:06:22 -105.182567 0.0225 BFGS: 76 16:06:22 -105.182767 0.0137 BFGS: 77 16:06:22 -105.182914 0.0068 BFGS: 78 16:06:22 -105.182984 0.0039 BFGS: 79 16:06:22 -105.182998 0.0011 BFGS: 80 16:06:22 -105.182999 0.0003 BFGS: 81 16:06:22 -105.182999 0.0001 BFGS: 82 16:06:22 -105.182999 0.0000 BFGS: 83 16:06:22 -105.182999 0.0000 BFGS: 84 16:06:22 -105.182999 0.0000 BFGS: 85 16:06:22 -105.182999 0.0000 BFGS: 86 16:06:22 -105.182999 0.0000 Minimization converged after 86 steps. Maximum force component: 1.046873259926476e-09 eV/Angstrom Maximum stress component: 3.0607300954822585e-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([[10.610113549650817, -1.1919838253771982e-13, -6.689540702103483e-17], [-5.305056774825308, 9.188627871035152, -3.562516728591302e-16], [-3.884370635986361e-17, 2.263812106118618e-15, 5.351270671880209]]) forces = [[ 6.25350749e-27 -3.64430748e-25 -8.61453170e-10] [ 6.25350749e-27 -3.64430748e-25 -8.61453170e-10] [ 6.25324593e-27 -3.64430698e-25 -8.61453170e-10] [-6.25326773e-27 3.64430736e-25 8.61453170e-10] [-6.25327500e-27 3.64430748e-25 8.61453170e-10] [-6.25333312e-27 3.64430849e-25 8.61453170e-10] [-7.71889951e-10 -7.56793908e-10 -8.11991561e-10] [ 1.04134772e-09 -2.90079352e-10 -8.11991561e-10] [-2.69457774e-10 1.04687326e-09 -8.11991561e-10] [-7.71889951e-10 -7.56793908e-10 -8.11991561e-10] [ 1.04134772e-09 -2.90079352e-10 -8.11991561e-10] [-2.69457774e-10 1.04687326e-09 -8.11991561e-10] [-7.71889951e-10 -7.56793908e-10 -8.11991561e-10] [ 1.04134772e-09 -2.90079352e-10 -8.11991561e-10] [-2.69457774e-10 1.04687326e-09 -8.11991561e-10] [ 7.71889951e-10 7.56793908e-10 8.11991561e-10] [-1.04134772e-09 2.90079352e-10 8.11991561e-10] [ 2.69457774e-10 -1.04687326e-09 8.11991561e-10] [ 7.71889951e-10 7.56793908e-10 8.11991561e-10] [-1.04134772e-09 2.90079352e-10 8.11991561e-10] [ 2.69457774e-10 -1.04687326e-09 8.11991561e-10] [ 7.71889951e-10 7.56793908e-10 8.11991561e-10] [-1.04134772e-09 2.90079352e-10 8.11991561e-10] [ 2.69457774e-10 -1.04687326e-09 8.11991561e-10]] stress = [ 3.06073010e-11 3.06073010e-11 1.59664613e-11 -9.91812618e-27 1.13790413e-27 1.30494682e-26] energy per atom = 0.3098744039348424 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0