element(s): ['Na', 'Sn'] AFLOW prototype label: AB5_tP12_113_c_a2e Parameter names: ['a', 'c/a', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4812', '1.4050639', '0.2062633', '0.34209305', '0.18268902', '0.25180264', '0.49881232'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Sn', 'Sn', 'Sn'] representative atom coordinates = [[0. 0.5 0.2062633 ] [0. 0. 0. ] [0.34209305 0.84209305 0.18268902] [0.25180264 0.75180264 0.49881232]] spacegroup = 113 cell = [[6.4812, 0, 0], [0, 6.4812, 0], [0, 0, 9.1065]] ========================================= Step Time Energy fmax BFGS: 0 09:28:02 -70.209974 8.4883 BFGS: 1 09:28:02 -71.448094 8.5464 BFGS: 2 09:28:02 -72.686432 8.5982 BFGS: 3 09:28:02 -73.922721 8.6455 BFGS: 4 09:28:02 -75.155397 8.6899 BFGS: 5 09:28:02 -76.380896 8.7331 BFGS: 6 09:28:02 -77.595381 8.7821 BFGS: 7 09:28:02 -78.794595 8.8535 BFGS: 8 09:28:02 -79.972424 8.9118 BFGS: 9 09:28:02 -81.125386 8.9763 BFGS: 10 09:28:02 -82.258084 9.0490 BFGS: 11 09:28:02 -83.367627 9.1371 BFGS: 12 09:28:02 -84.463060 9.2290 BFGS: 13 09:28:02 -85.551995 9.3124 BFGS: 14 09:28:02 -86.635268 9.3992 BFGS: 15 09:28:02 -87.723726 9.4776 BFGS: 16 09:28:02 -88.814668 9.5567 BFGS: 17 09:28:02 -89.913996 9.6269 BFGS: 18 09:28:02 -91.021039 9.6919 BFGS: 19 09:28:02 -92.139320 9.7503 BFGS: 20 09:28:02 -93.269577 9.7965 BFGS: 21 09:28:02 -94.422577 9.8158 BFGS: 22 09:28:02 -95.629466 9.7091 BFGS: 23 09:28:02 -96.776408 9.7254 BFGS: 24 09:28:02 -97.945131 9.6674 BFGS: 25 09:28:02 -99.127153 9.4991 BFGS: 26 09:28:02 -100.281662 9.3298 BFGS: 27 09:28:02 -101.405892 9.1400 BFGS: 28 09:28:02 -102.498922 8.9553 BFGS: 29 09:28:02 -103.552763 8.7249 BFGS: 30 09:28:02 -104.584990 8.5398 BFGS: 31 09:28:02 -105.559739 8.2569 BFGS: 32 09:28:02 -106.531891 8.0138 BFGS: 33 09:28:02 -107.425894 7.6787 BFGS: 34 09:28:02 -108.311083 7.3752 BFGS: 35 09:28:02 -109.126486 6.9678 BFGS: 36 09:28:02 -109.926860 6.6409 BFGS: 37 09:28:02 -110.668159 6.1630 BFGS: 38 09:28:02 -111.399862 5.7646 BFGS: 39 09:28:02 -112.096990 5.2907 BFGS: 40 09:28:02 -112.775320 4.8134 BFGS: 41 09:28:02 -113.440423 4.6746 BFGS: 42 09:28:02 -114.099617 4.6400 BFGS: 43 09:28:02 -114.760996 4.5301 BFGS: 44 09:28:02 -115.433603 4.2997 BFGS: 45 09:28:02 -116.120708 3.9094 BFGS: 46 09:28:02 -116.819028 3.2695 BFGS: 47 09:28:02 -117.495602 2.2774 BFGS: 48 09:28:02 -118.047209 1.5114 BFGS: 49 09:28:02 -118.280475 1.3000 BFGS: 50 09:28:02 -118.380985 1.1404 BFGS: 51 09:28:02 -118.563132 0.8632 BFGS: 52 09:28:02 -118.643579 1.3129 BFGS: 53 09:28:02 -118.702164 1.5373 BFGS: 54 09:28:02 -118.803937 1.7654 BFGS: 55 09:28:02 -118.918984 1.9310 BFGS: 56 09:28:02 -119.053091 2.3683 BFGS: 57 09:28:02 -119.203836 2.9460 BFGS: 58 09:28:02 -119.368904 3.5359 BFGS: 59 09:28:02 -119.546203 4.1392 BFGS: 60 09:28:02 -119.735135 4.7574 BFGS: 61 09:28:02 -119.935490 5.3866 BFGS: 62 09:28:02 -120.147311 6.0165 BFGS: 63 09:28:02 -120.370538 6.6319 BFGS: 64 09:28:02 -120.604519 7.2133 BFGS: 65 09:28:02 -120.849729 7.7358 BFGS: 66 09:28:02 -121.103053 8.1726 BFGS: 67 09:28:02 -121.362719 8.4621 BFGS: 68 09:28:02 -121.628554 8.5457 BFGS: 69 09:28:02 -121.882130 8.3014 BFGS: 70 09:28:02 -122.177966 7.6665 BFGS: 71 09:28:02 -122.622041 6.5679 BFGS: 72 09:28:02 -123.302462 4.8549 BFGS: 73 09:28:02 -124.203064 2.3389 BFGS: 74 09:28:03 -124.609696 1.3930 BFGS: 75 09:28:03 -124.733428 0.7151 BFGS: 76 09:28:03 -124.775724 0.4677 BFGS: 77 09:28:03 -124.799781 0.3115 BFGS: 78 09:28:03 -124.813933 0.5427 BFGS: 79 09:28:03 -124.821063 0.7419 BFGS: 80 09:28:03 -124.827070 0.8617 BFGS: 81 09:28:03 -124.831967 0.9325 BFGS: 82 09:28:03 -124.835784 1.0276 BFGS: 83 09:28:03 -124.839495 1.2157 BFGS: 84 09:28:03 -124.854443 1.8925 BFGS: 85 09:28:03 -124.895673 2.6103 BFGS: 86 09:28:03 -124.983902 3.3552 BFGS: 87 09:28:03 -125.132265 4.0684 BFGS: 88 09:28:03 -125.349321 4.7424 BFGS: 89 09:28:03 -125.639368 5.3623 BFGS: 90 09:28:03 -126.001817 5.9304 BFGS: 91 09:28:03 -126.431287 6.4253 BFGS: 92 09:28:03 -126.918325 6.8486 BFGS: 93 09:28:03 -127.444291 7.1582 BFGS: 94 09:28:03 -127.983331 7.3546 BFGS: 95 09:28:03 -128.498902 7.4093 BFGS: 96 09:28:03 -128.948791 7.2844 BFGS: 97 09:28:03 -129.280700 6.9128 BFGS: 98 09:28:03 -129.445256 6.2055 BFGS: 99 09:28:03 -129.510957 6.0693 BFGS: 100 09:28:03 -129.663631 5.8085 BFGS: 101 09:28:03 -129.719353 5.8895 BFGS: 102 09:28:03 -129.741681 6.0870 BFGS: 103 09:28:03 -129.751213 6.3061 BFGS: 104 09:28:03 -129.758373 6.5834 BFGS: 105 09:28:03 -129.761097 6.7070 BFGS: 106 09:28:03 -129.762695 6.8291 BFGS: 107 09:28:03 -129.763064 6.8413 BFGS: 108 09:28:03 -129.763469 6.8379 BFGS: 109 09:28:03 -129.763483 6.8288 BFGS: 110 09:28:03 -129.763487 6.8234 BFGS: 111 09:28:03 -129.763489 6.8204 BFGS: 112 09:28:03 -129.763489 6.8181 BFGS: 113 09:28:03 -129.763490 6.8174 BFGS: 114 09:28:03 -129.763490 6.8160 BFGS: 115 09:28:03 -129.763490 6.8154 BFGS: 116 09:28:03 -129.763491 6.8135 BFGS: 117 09:28:03 -129.763494 6.8110 BFGS: 118 09:28:03 -129.763500 6.8065 BFGS: 119 09:28:03 -129.763517 6.7995 BFGS: 120 09:28:03 -129.763561 6.7880 BFGS: 121 09:28:03 -129.763676 6.7694 BFGS: 122 09:28:03 -129.763978 6.7388 BFGS: 123 09:28:03 -129.764767 6.6887 BFGS: 124 09:28:03 -129.766831 6.6053 BFGS: 125 09:28:03 -129.772215 6.4652 BFGS: 126 09:28:03 -129.786221 6.2276 BFGS: 127 09:28:03 -129.822368 5.8050 BFGS: 128 09:28:03 -129.912350 5.0755 BFGS: 129 09:28:03 -130.126277 3.8438 BFGS: 130 09:28:03 -130.422769 3.2508 BFGS: 131 09:28:03 -130.805979 3.4484 BFGS: 132 09:28:03 -131.250339 3.3608 BFGS: 133 09:28:03 -131.715988 2.9149 BFGS: 134 09:28:03 -132.132759 1.9652 BFGS: 135 09:28:03 -132.365278 0.9095 BFGS: 136 09:28:03 -132.389503 0.4476 BFGS: 137 09:28:03 -132.394543 0.1353 BFGS: 138 09:28:03 -132.394719 0.0989 BFGS: 139 09:28:03 -132.395387 0.0106 BFGS: 140 09:28:03 -132.395397 0.0051 BFGS: 141 09:28:03 -132.395398 0.0005 BFGS: 142 09:28:03 -132.395398 0.0000 BFGS: 143 09:28:03 -132.395398 0.0000 BFGS: 144 09:28:03 -132.395398 0.0000 BFGS: 145 09:28:03 -132.395398 0.0000 Minimization converged after 145 steps. Maximum force component: 6.656362339004784e-09 eV/Angstrom Maximum stress component: 5.7233475602728916e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] basis = [[0.00000000e+00 5.00000000e-01 1.70984152e-11] [5.00000000e-01 3.21961638e-31 1.00000000e+00] [4.11349883e-31 4.83793602e-31 1.06468616e-63] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 3.06957583e-01] [7.50000000e-01 2.50000000e-01 3.06957583e-01] [7.50000000e-01 7.50000000e-01 6.93042417e-01] [2.50000000e-01 2.50000000e-01 6.93042417e-01] [2.50000000e-01 7.50000000e-01 6.93042417e-01] [7.50000000e-01 2.50000000e-01 6.93042417e-01] [7.50000000e-01 7.50000000e-01 3.06957583e-01] [2.50000000e-01 2.50000000e-01 3.06957583e-01]] cellpar = Cell([[5.551167517655682, -3.592905108927521e-36, -8.183618297411202e-36], [-2.7201724842646705e-37, 5.551167517655693, -2.946164908831159e-17], [5.425910026116614e-35, -4.063465202218843e-17, 6.849526480147067]]) forces = [[-5.27289343e-44 3.94887104e-26 -6.65636234e-09] [ 5.27289343e-44 -3.94887104e-26 6.65636234e-09] [-4.37909903e-30 -4.37909903e-30 2.32411432e-47] [-8.75819807e-30 2.18954952e-30 -1.16205716e-47] [-1.78266500e-09 -1.78266500e-09 -1.96891716e-09] [ 1.78266500e-09 1.78266500e-09 -1.96891716e-09] [-1.78266500e-09 1.78266500e-09 1.96891716e-09] [ 1.78266500e-09 -1.78266500e-09 1.96891716e-09] [-2.32965611e-10 -2.32965611e-10 6.72213974e-10] [ 2.32965611e-10 2.32965611e-10 6.72213974e-10] [-2.32965611e-10 2.32965611e-10 -6.72213974e-10] [ 2.32965611e-10 -2.32965611e-10 -6.72213974e-10]] stress = [ 5.72334756e-11 5.72334756e-11 -3.54371588e-11 1.40771084e-26 -1.03735058e-32 1.30012636e-48] energy per atom = -11.032949844965486 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB5_tP12_113_c_a2e, while relaxed is AB5_tP6_123_a_ci. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.