element(s): ['Na', 'O'] AFLOW prototype label: AB3_oI8_44_a_ac Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3795', '0.66035877', '1.091923', '0.49492984', '0.98934946', '0.788907', '0.11776535'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O', 'O'] representative atom coordinates = [[0. 0. 0.49492984] [0. 0. 0.98934946] [0.788907 0. 0.11776535]] spacegroup = 44 cell = [[5.3795, 0, 0], [0, 3.5524, 0], [0, 0, 5.874]] ========================================= Step Time Energy fmax BFGS: 0 10:53:41 -58.096426 10.1839 BFGS: 1 10:53:41 -59.416341 6.6830 BFGS: 2 10:53:41 -60.387109 6.6047 BFGS: 3 10:53:41 -61.365175 6.5269 BFGS: 4 10:53:41 -62.335419 6.4174 BFGS: 5 10:53:41 -63.291112 6.2807 BFGS: 6 10:53:41 -64.230384 6.1199 BFGS: 7 10:53:41 -65.151898 5.9333 BFGS: 8 10:53:41 -66.054320 5.7181 BFGS: 9 10:53:41 -66.936185 6.0076 BFGS: 10 10:53:42 -67.795674 6.4243 BFGS: 11 10:53:42 -68.632826 6.8532 BFGS: 12 10:53:42 -69.447251 7.2842 BFGS: 13 10:53:42 -70.242290 7.6980 BFGS: 14 10:53:42 -71.018219 8.0731 BFGS: 15 10:53:42 -71.776099 8.3962 BFGS: 16 10:53:43 -72.514678 8.6060 BFGS: 17 10:53:43 -73.228635 8.6955 BFGS: 18 10:53:43 -73.914847 8.6130 BFGS: 19 10:53:43 -74.567287 8.3555 BFGS: 20 10:53:43 -75.183099 7.8776 BFGS: 21 10:53:43 -75.761595 7.2029 BFGS: 22 10:53:43 -76.303320 6.3189 BFGS: 23 10:53:43 -76.813866 5.2592 BFGS: 24 10:53:43 -77.300267 5.4207 BFGS: 25 10:53:43 -77.768525 6.5369 BFGS: 26 10:53:43 -78.225025 7.6795 BFGS: 27 10:53:43 -78.671196 8.8010 BFGS: 28 10:53:43 -79.113440 9.9900 BFGS: 29 10:53:43 -79.544642 11.0691 BFGS: 30 10:53:43 -79.975587 12.3396 BFGS: 31 10:53:44 -80.389874 13.3777 BFGS: 32 10:53:44 -80.800674 14.5581 BFGS: 33 10:53:44 -81.197917 15.5227 BFGS: 34 10:53:44 -81.587258 16.4411 BFGS: 35 10:53:44 -81.963758 17.1300 BFGS: 36 10:53:44 -82.334471 18.2184 BFGS: 37 10:53:44 -82.709051 19.7270 BFGS: 38 10:53:44 -83.108090 20.8927 BFGS: 39 10:53:44 -83.556034 21.5724 BFGS: 40 10:53:44 -84.080226 21.7632 BFGS: 41 10:53:44 -84.698711 21.4274 BFGS: 42 10:53:45 -85.417753 20.6677 BFGS: 43 10:53:45 -86.211769 19.5189 BFGS: 44 10:53:45 -86.908284 18.3789 BFGS: 45 10:53:45 -87.527440 17.2234 BFGS: 46 10:53:45 -88.079580 16.1355 BFGS: 47 10:53:45 -88.585055 15.0414 BFGS: 48 10:53:45 -89.046835 14.0224 BFGS: 49 10:53:46 -89.478335 13.0143 BFGS: 50 10:53:46 -89.881433 12.0905 BFGS: 51 10:53:46 -90.267041 11.1923 BFGS: 52 10:53:46 -90.637103 10.3726 BFGS: 53 10:53:46 -90.998886 9.5862 BFGS: 54 10:53:46 -91.354241 8.8478 BFGS: 55 10:53:46 -91.707097 8.1408 BFGS: 56 10:53:46 -92.059049 7.4622 BFGS: 57 10:53:46 -92.411909 6.8007 BFGS: 58 10:53:47 -92.765644 6.1563 BFGS: 59 10:53:47 -93.120459 5.5114 BFGS: 60 10:53:47 -93.476657 4.8693 BFGS: 61 10:53:47 -93.835111 4.2318 BFGS: 62 10:53:47 -94.193963 4.3070 BFGS: 63 10:53:47 -94.554252 4.8999 BFGS: 64 10:53:47 -94.914132 5.5000 BFGS: 65 10:53:47 -95.273560 6.0846 BFGS: 66 10:53:48 -95.631697 6.6712 BFGS: 67 10:53:48 -95.988121 7.2316 BFGS: 68 10:53:48 -96.341459 7.7752 BFGS: 69 10:53:48 -96.691266 8.2932 BFGS: 70 10:53:48 -97.036337 8.8231 BFGS: 71 10:53:48 -97.376430 9.2762 BFGS: 72 10:53:48 -97.708882 9.6974 BFGS: 73 10:53:48 -98.032834 10.0603 BFGS: 74 10:53:48 -98.345104 10.3726 BFGS: 75 10:53:48 -98.644410 10.6110 BFGS: 76 10:53:49 -98.928380 10.7821 BFGS: 77 10:53:49 -99.193469 10.8818 BFGS: 78 10:53:49 -99.438169 10.8332 BFGS: 79 10:53:49 -99.657907 10.6289 BFGS: 80 10:53:49 -99.848758 10.2485 BFGS: 81 10:53:50 -100.005250 9.5659 BFGS: 82 10:53:50 -100.116443 8.6161 BFGS: 83 10:53:50 -100.215634 7.7231 BFGS: 84 10:53:50 -100.375333 7.8175 BFGS: 85 10:53:50 -100.583986 8.0213 BFGS: 86 10:53:50 -100.755338 8.2520 BFGS: 87 10:53:50 -100.913568 8.4182 BFGS: 88 10:53:50 -101.061445 8.4862 BFGS: 89 10:53:50 -101.201202 8.4684 BFGS: 90 10:53:51 -101.330435 8.3312 BFGS: 91 10:53:51 -101.448099 8.0835 BFGS: 92 10:53:51 -101.552320 7.7038 BFGS: 93 10:53:51 -101.640911 7.2153 BFGS: 94 10:53:51 -101.709912 6.5505 BFGS: 95 10:53:51 -101.759608 5.6893 BFGS: 96 10:53:51 -101.784192 4.5345 BFGS: 97 10:53:52 -101.791156 3.9067 BFGS: 98 10:53:52 -101.802101 3.2805 BFGS: 99 10:53:52 -101.820592 2.7419 BFGS: 100 10:53:52 -101.830497 2.6922 BFGS: 101 10:53:52 -101.857275 3.0303 BFGS: 102 10:53:52 -101.914173 3.4137 BFGS: 103 10:53:52 -101.995446 3.7042 BFGS: 104 10:53:52 -102.098663 3.9249 BFGS: 105 10:53:52 -102.204628 4.1044 BFGS: 106 10:53:53 -102.310787 4.3641 BFGS: 107 10:53:53 -102.518289 4.1901 BFGS: 108 10:53:53 -102.686405 4.2889 BFGS: 109 10:53:53 -102.862016 4.3561 BFGS: 110 10:53:53 -103.042069 4.4073 BFGS: 111 10:53:53 -103.237906 4.4633 BFGS: 112 10:53:53 -103.438870 4.5005 BFGS: 113 10:53:54 -103.647196 4.5303 BFGS: 114 10:53:54 -103.861507 4.5554 BFGS: 115 10:53:54 -104.081924 4.5758 BFGS: 116 10:53:54 -104.306564 4.5828 BFGS: 117 10:53:54 -104.534851 4.5807 BFGS: 118 10:53:55 -104.764790 4.5495 BFGS: 119 10:53:55 -104.994379 4.5108 BFGS: 120 10:53:55 -105.219946 4.4029 BFGS: 121 10:53:55 -105.437383 4.2268 BFGS: 122 10:53:55 -105.640898 3.9405 BFGS: 123 10:53:55 -105.823533 3.5163 BFGS: 124 10:53:55 -105.978039 2.9196 BFGS: 125 10:53:55 -106.097324 2.1031 BFGS: 126 10:53:56 -106.174764 1.0795 BFGS: 127 10:53:56 -106.200395 0.3961 BFGS: 128 10:53:56 -106.204437 0.1220 BFGS: 129 10:53:56 -106.205066 0.0225 BFGS: 130 10:53:57 -106.205070 0.0314 BFGS: 131 10:53:57 -106.205079 0.0033 BFGS: 132 10:53:57 -106.205079 0.0009 BFGS: 133 10:53:57 -106.205079 0.0001 BFGS: 134 10:53:57 -106.205079 0.0000 BFGS: 135 10:53:57 -106.205079 0.0000 BFGS: 136 10:53:57 -106.205079 0.0000 BFGS: 137 10:53:57 -106.205079 0.0000 BFGS: 138 10:53:58 -106.205079 0.0000 Minimization converged after 138 steps. Maximum force component: 1.3078621921488185e-09 eV/Angstrom Maximum stress component: 5.840288864960642e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.17797463e-01] [5.00000000e-01 5.00000000e-01 1.77974627e-02] [0.00000000e+00 0.00000000e+00 9.31479115e-01] [5.00000000e-01 5.00000000e-01 4.31479115e-01] [7.51100323e-01 7.38210452e-36 1.35266711e-01] [2.48899677e-01 0.00000000e+00 1.35266711e-01] [2.51100323e-01 5.00000000e-01 6.35266711e-01] [7.48899677e-01 5.00000000e-01 6.35266711e-01]] cellpar = Cell([2.7588661746570473, 3.9745224029086623, 5.4790929826400205]) forces = [[ 0.00000000e+00 0.00000000e+00 2.13956363e-10] [ 0.00000000e+00 0.00000000e+00 2.13956363e-10] [ 0.00000000e+00 0.00000000e+00 1.30786219e-09] [ 0.00000000e+00 0.00000000e+00 1.30786219e-09] [ 5.47756886e-10 -1.95959084e-31 -7.60909712e-10] [-5.47756886e-10 0.00000000e+00 -7.60909712e-10] [ 5.47756886e-10 -1.95959084e-31 -7.60909712e-10] [-5.47756886e-10 0.00000000e+00 -7.60909712e-10]] stress = [5.84028886e-11 5.75850520e-12 3.63254554e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.275634828843312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0