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 16:11:26 -70.209974 8.488257 BFGS: 1 16:11:26 -71.448094 8.546387 BFGS: 2 16:11:26 -72.686432 8.598231 BFGS: 3 16:11:26 -73.922721 8.645544 BFGS: 4 16:11:26 -75.155397 8.689856 BFGS: 5 16:11:26 -76.380896 8.733084 BFGS: 6 16:11:26 -77.595381 8.782050 BFGS: 7 16:11:26 -78.794595 8.853504 BFGS: 8 16:11:26 -79.972424 8.911799 BFGS: 9 16:11:26 -81.125386 8.976321 BFGS: 10 16:11:26 -82.258084 9.049028 BFGS: 11 16:11:26 -83.367627 9.137096 BFGS: 12 16:11:26 -84.463060 9.229046 BFGS: 13 16:11:26 -85.551995 9.312354 BFGS: 14 16:11:26 -86.635268 9.399172 BFGS: 15 16:11:26 -87.723726 9.477637 BFGS: 16 16:11:26 -88.814668 9.556695 BFGS: 17 16:11:26 -89.913996 9.626912 BFGS: 18 16:11:26 -91.021039 9.691902 BFGS: 19 16:11:26 -92.139320 9.750279 BFGS: 20 16:11:27 -93.269577 9.796464 BFGS: 21 16:11:27 -94.422577 9.815757 BFGS: 22 16:11:27 -95.629466 9.709109 BFGS: 23 16:11:27 -96.776408 9.725370 BFGS: 24 16:11:27 -97.945131 9.667391 BFGS: 25 16:11:27 -99.127153 9.499055 BFGS: 26 16:11:27 -100.281662 9.329807 BFGS: 27 16:11:27 -101.405892 9.139971 BFGS: 28 16:11:27 -102.498922 8.955284 BFGS: 29 16:11:27 -103.552763 8.724946 BFGS: 30 16:11:27 -104.584990 8.539833 BFGS: 31 16:11:27 -105.559739 8.256912 BFGS: 32 16:11:27 -106.531891 8.013802 BFGS: 33 16:11:27 -107.425894 7.678677 BFGS: 34 16:11:27 -108.311083 7.375197 BFGS: 35 16:11:27 -109.126486 6.967827 BFGS: 36 16:11:27 -109.926860 6.640895 BFGS: 37 16:11:27 -110.668159 6.162982 BFGS: 38 16:11:27 -111.399862 5.764569 BFGS: 39 16:11:27 -112.096990 5.290659 BFGS: 40 16:11:28 -112.775320 4.813389 BFGS: 41 16:11:28 -113.440423 4.674577 BFGS: 42 16:11:28 -114.099617 4.639999 BFGS: 43 16:11:28 -114.760996 4.530117 BFGS: 44 16:11:28 -115.433603 4.299731 BFGS: 45 16:11:28 -116.120708 3.909438 BFGS: 46 16:11:28 -116.819028 3.269502 BFGS: 47 16:11:28 -117.495602 2.277401 BFGS: 48 16:11:28 -118.047209 1.511419 BFGS: 49 16:11:28 -118.280475 1.300021 BFGS: 50 16:11:28 -118.380985 1.140418 BFGS: 51 16:11:28 -118.563132 0.863169 BFGS: 52 16:11:28 -118.643579 1.312857 BFGS: 53 16:11:28 -118.702164 1.537280 BFGS: 54 16:11:28 -118.803937 1.765358 BFGS: 55 16:11:28 -118.918984 1.931036 BFGS: 56 16:11:29 -119.053091 2.368307 BFGS: 57 16:11:29 -119.203836 2.945973 BFGS: 58 16:11:29 -119.368904 3.535867 BFGS: 59 16:11:29 -119.546203 4.139234 BFGS: 60 16:11:29 -119.735135 4.757352 BFGS: 61 16:11:29 -119.935490 5.386575 BFGS: 62 16:11:29 -120.147311 6.016459 BFGS: 63 16:11:29 -120.370538 6.631922 BFGS: 64 16:11:29 -120.604519 7.213305 BFGS: 65 16:11:29 -120.849729 7.735786 BFGS: 66 16:11:29 -121.103053 8.172567 BFGS: 67 16:11:29 -121.362719 8.462123 BFGS: 68 16:11:29 -121.628554 8.545687 BFGS: 69 16:11:29 -121.882130 8.301420 BFGS: 70 16:11:29 -122.177966 7.666472 BFGS: 71 16:11:29 -122.622041 6.567863 BFGS: 72 16:11:29 -123.302462 4.854881 BFGS: 73 16:11:29 -124.203064 2.338893 BFGS: 74 16:11:29 -124.609696 1.393044 BFGS: 75 16:11:29 -124.733428 0.715071 BFGS: 76 16:11:29 -124.775724 0.467727 BFGS: 77 16:11:29 -124.799781 0.311474 BFGS: 78 16:11:29 -124.813933 0.542706 BFGS: 79 16:11:29 -124.821063 0.741940 BFGS: 80 16:11:29 -124.827070 0.861744 BFGS: 81 16:11:29 -124.831967 0.932534 BFGS: 82 16:11:29 -124.835784 1.027627 BFGS: 83 16:11:29 -124.839495 1.215660 BFGS: 84 16:11:29 -124.854443 1.892468 BFGS: 85 16:11:29 -124.895673 2.610308 BFGS: 86 16:11:29 -124.983902 3.355233 BFGS: 87 16:11:29 -125.132265 4.068362 BFGS: 88 16:11:29 -125.349321 4.742397 BFGS: 89 16:11:29 -125.639368 5.362330 BFGS: 90 16:11:29 -126.001817 5.930429 BFGS: 91 16:11:29 -126.431287 6.425296 BFGS: 92 16:11:29 -126.918325 6.848569 BFGS: 93 16:11:29 -127.444291 7.158219 BFGS: 94 16:11:29 -127.983331 7.354553 BFGS: 95 16:11:29 -128.498902 7.409259 BFGS: 96 16:11:29 -128.948791 7.284403 BFGS: 97 16:11:29 -129.280700 6.912831 BFGS: 98 16:11:29 -129.445256 6.205454 BFGS: 99 16:11:29 -129.510957 6.069253 BFGS: 100 16:11:30 -129.663631 5.808463 BFGS: 101 16:11:30 -129.719353 5.889519 BFGS: 102 16:11:30 -129.741681 6.086954 BFGS: 103 16:11:30 -129.751213 6.306094 BFGS: 104 16:11:30 -129.758373 6.583430 BFGS: 105 16:11:30 -129.761097 6.706979 BFGS: 106 16:11:30 -129.762694 6.829108 BFGS: 107 16:11:30 -129.763064 6.841317 BFGS: 108 16:11:30 -129.763468 6.837869 BFGS: 109 16:11:30 -129.763483 6.828788 BFGS: 110 16:11:30 -129.763487 6.823376 BFGS: 111 16:11:30 -129.763489 6.820360 BFGS: 112 16:11:30 -129.763489 6.818136 BFGS: 113 16:11:30 -129.763490 6.817361 BFGS: 114 16:11:30 -129.763490 6.815993 BFGS: 115 16:11:30 -129.763490 6.815408 BFGS: 116 16:11:30 -129.763491 6.813474 BFGS: 117 16:11:30 -129.763493 6.810957 BFGS: 118 16:11:30 -129.763500 6.806503 BFGS: 119 16:11:30 -129.763517 6.799513 BFGS: 120 16:11:30 -129.763561 6.788013 BFGS: 121 16:11:30 -129.763676 6.769375 BFGS: 122 16:11:30 -129.763978 6.738846 BFGS: 123 16:11:31 -129.764767 6.688667 BFGS: 124 16:11:31 -129.766831 6.605351 BFGS: 125 16:11:31 -129.772215 6.465241 BFGS: 126 16:11:31 -129.786220 6.227574 BFGS: 127 16:11:31 -129.822365 5.805045 BFGS: 128 16:11:31 -129.912343 5.075562 BFGS: 129 16:11:31 -130.126266 3.843884 BFGS: 130 16:11:31 -130.422755 3.250799 BFGS: 131 16:11:31 -130.805964 3.448389 BFGS: 132 16:11:31 -131.250323 3.360806 BFGS: 133 16:11:31 -131.715974 2.914870 BFGS: 134 16:11:32 -132.132748 1.965202 BFGS: 135 16:11:32 -132.365276 0.909450 BFGS: 136 16:11:32 -132.389502 0.447654 BFGS: 137 16:11:32 -132.394543 0.135265 BFGS: 138 16:11:32 -132.394719 0.098909 BFGS: 139 16:11:32 -132.395387 0.010605 BFGS: 140 16:11:32 -132.395397 0.005068 BFGS: 141 16:11:32 -132.395398 0.000524 BFGS: 142 16:11:32 -132.395398 0.000016 BFGS: 143 16:11:32 -132.395398 0.000001 BFGS: 144 16:11:32 -132.395398 0.000000 BFGS: 145 16:11:32 -132.395398 0.000000 Minimization converged after 145 steps. Maximum force component: 6.659614867649421e-09 eV/Angstrom Maximum stress component: 5.725646681233496e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] basis = [[1.64725170e-31 5.00000000e-01 1.71065965e-11] [5.00000000e-01 1.13935563e-31 1.00000000e+00] [0.00000000e+00 0.00000000e+00 2.66171539e-64] [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([[5.551167517655691, 3.6591362587768606e-35, -1.3113814628232078e-34], [7.540796069896291e-35, 5.551167517655692, -2.74973372092378e-19], [2.135282472106072e-33, 4.508326708315594e-18, 6.849526480147056]]) forces = [[-2.07607912e-42 -4.38332776e-27 -6.65961487e-09] [-2.18954952e-30 4.38332776e-27 6.65961487e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.78359227e-09 -1.78359227e-09 -1.97047431e-09] [ 1.78359227e-09 1.78359227e-09 -1.97047431e-09] [-1.78359227e-09 1.78359227e-09 1.97047431e-09] [ 1.78359227e-09 -1.78359227e-09 1.97047431e-09] [-2.33256325e-10 -2.33256325e-10 6.73692417e-10] [ 2.33256325e-10 2.33256325e-10 6.73692417e-10] [-2.33256325e-10 2.33256325e-10 -6.73692417e-10] [ 2.33256325e-10 -2.33256325e-10 -6.73692417e-10]] stress = [ 5.72564668e-11 5.72564668e-11 -3.54683786e-11 -8.57997147e-27 2.07470117e-32 9.84043868e-49] energy per atom = -11.032949844965477 =============================================== 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.