element(s): ['Na', 'O', 'Si'] AFLOW prototype label: A2B7C3_mP48_14_2e_7e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2932', '1.4710415', '1.3630916', '120.3273', '0.74878162', '0.56028122', '0.93024157', '0.78905034', '0.19636417', '0.87749163', '0.32749492', '0.29568261', '0.61727049', '0.89775431', '0.3947453', '0.85653076', '0.62685757', '0.14394125', '0.045783983', '0.78338086', '0.91660225', '0.15250399', '0.38982663', '0.5246336', '0.75656529', '0.35043132', '0.31765501', '0.89221361', '0.014095167', '0.10177492', '0.13380465', '0.37949977', '0.18322217', '0.9760074', '0.27800458', '0.39384823', '0.72723931', '0.8352624', '0.43174833', '0.68425245'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.88829848 0.56028122 0.81854005] [0.03406708 0.19636417 0.91155871] [0.09295394 0.29568261 0.71022443] [0.18469279 0.3947453 0.04122355] [0.5352896 0.14394125 0.58107359] [0.47837288 0.91660225 0.63087687] [0.87669605 0.5246336 0.63326134] [0.5660041 0.31765501 0.45821771] [0.74648587 0.10177492 0.88029052] [0.42748497 0.18322217 0.40349237] [0.82352596 0.39384823 0.55076527] [0.4667575 0.43174833 0.15100995]] spacegroup = 14 cell = [[8.8769, 0, 0], [0, 10.7286, 0], [-10.744820394465, 0, 7.0499770305077]] ========================================= Step Time Energy fmax BFGS: 0 11:36:12 -309.317540 61.5705 BFGS: 1 11:36:12 -332.810467 21.4583 BFGS: 2 11:36:12 -354.260010 16.6312 BFGS: 3 11:36:12 -364.565259 18.7737 BFGS: 4 11:36:13 -374.001758 15.6029 BFGS: 5 11:36:13 -381.939370 9.9832 BFGS: 6 11:36:13 -386.528107 9.3130 BFGS: 7 11:36:13 -389.521595 4.4434 BFGS: 8 11:36:14 -391.100879 4.2786 BFGS: 9 11:36:14 -392.176260 4.4335 BFGS: 10 11:36:14 -393.118473 4.6679 BFGS: 11 11:36:15 -394.015393 4.7853 BFGS: 12 11:36:15 -394.922372 4.8852 BFGS: 13 11:36:15 -395.844357 5.0001 BFGS: 14 11:36:15 -396.774760 5.1653 BFGS: 15 11:36:16 -397.714896 5.3152 BFGS: 16 11:36:16 -398.658719 5.4656 BFGS: 17 11:36:16 -399.603805 5.6046 BFGS: 18 11:36:17 -400.547083 5.7455 BFGS: 19 11:36:17 -401.486107 5.8777 BFGS: 20 11:36:17 -402.421744 6.0132 BFGS: 21 11:36:18 -403.352255 6.1429 BFGS: 22 11:36:18 -404.278356 6.2744 BFGS: 23 11:36:18 -405.199044 6.3994 BFGS: 24 11:36:19 -406.113113 6.5202 BFGS: 25 11:36:19 -407.019286 6.6342 BFGS: 26 11:36:19 -407.916729 6.7405 BFGS: 27 11:36:19 -408.805495 6.8412 BFGS: 28 11:36:20 -409.685812 6.9324 BFGS: 29 11:36:20 -410.560149 7.0231 BFGS: 30 11:36:20 -411.430363 7.1034 BFGS: 31 11:36:20 -412.299196 7.1836 BFGS: 32 11:36:20 -413.168737 7.2596 BFGS: 33 11:36:21 -414.040778 7.3363 BFGS: 34 11:36:21 -414.915614 7.4116 BFGS: 35 11:36:21 -415.793766 7.4888 BFGS: 36 11:36:22 -416.674756 7.5636 BFGS: 37 11:36:22 -417.558358 7.6388 BFGS: 38 11:36:22 -418.443924 7.7160 BFGS: 39 11:36:23 -419.330726 7.7927 BFGS: 40 11:36:23 -420.217824 7.8685 BFGS: 41 11:36:23 -421.104453 7.9439 BFGS: 42 11:36:24 -421.989997 8.0203 BFGS: 43 11:36:24 -422.873804 8.0978 BFGS: 44 11:36:24 -423.755445 8.1699 BFGS: 45 11:36:25 -424.634353 8.2418 BFGS: 46 11:36:25 -425.510135 8.3117 BFGS: 47 11:36:25 -426.382929 8.3810 BFGS: 48 11:36:26 -427.252596 8.4499 BFGS: 49 11:36:26 -428.119761 8.5185 BFGS: 50 11:36:27 -428.985003 8.5876 BFGS: 51 11:36:27 -429.849412 8.6554 BFGS: 52 11:36:28 -430.714152 8.8093 BFGS: 53 11:36:28 -431.578983 9.0070 BFGS: 54 11:36:28 -432.443768 9.2069 BFGS: 55 11:36:29 -433.308865 9.4093 BFGS: 56 11:36:29 -434.174309 9.6140 BFGS: 57 11:36:29 -435.040307 9.8208 BFGS: 58 11:36:29 -435.906144 10.0263 BFGS: 59 11:36:30 -436.771543 10.2333 BFGS: 60 11:36:30 -437.636417 10.4602 BFGS: 61 11:36:31 -438.499670 10.8234 BFGS: 62 11:36:31 -439.361899 11.1927 BFGS: 63 11:36:32 -440.222506 11.5645 BFGS: 64 11:36:32 -441.082162 11.9449 BFGS: 65 11:36:33 -441.940147 12.3290 BFGS: 66 11:36:33 -442.796970 12.7179 BFGS: 67 11:36:33 -443.652888 13.1104 BFGS: 68 11:36:34 -444.508741 13.5108 BFGS: 69 11:36:34 -445.362972 13.9246 BFGS: 70 11:36:35 -446.209748 14.3364 BFGS: 71 11:36:35 -447.044204 14.7515 BFGS: 72 11:36:36 -447.858931 15.1552 BFGS: 73 11:36:36 -448.654585 15.5513 BFGS: 74 11:36:36 -449.433668 15.9199 BFGS: 75 11:36:37 -450.204161 16.2678 BFGS: 76 11:36:37 -450.970751 16.5919 BFGS: 77 11:36:37 -451.737917 16.8968 BFGS: 78 11:36:38 -452.506525 17.1848 BFGS: 79 11:36:38 -453.275312 17.4588 BFGS: 80 11:36:39 -454.044135 17.7214 BFGS: 81 11:36:39 -454.812265 17.9727 BFGS: 82 11:36:39 -455.579625 18.2129 BFGS: 83 11:36:40 -456.345919 18.4409 BFGS: 84 11:36:40 -457.110581 18.6576 BFGS: 85 11:36:40 -457.873477 18.8633 BFGS: 86 11:36:41 -458.635231 19.0596 BFGS: 87 11:36:42 -459.395894 19.2433 BFGS: 88 11:36:42 -460.155992 19.4182 BFGS: 89 11:36:43 -460.915417 19.5799 BFGS: 90 11:36:43 -461.674993 19.7294 BFGS: 91 11:36:43 -462.434576 19.8634 BFGS: 92 11:36:44 -463.195211 19.9834 BFGS: 93 11:36:44 -463.956700 20.1725 BFGS: 94 11:36:45 -464.717944 20.9751 BFGS: 95 11:36:45 -465.480331 21.7900 BFGS: 96 11:36:45 -466.245249 22.6167 BFGS: 97 11:36:46 -467.012990 23.4613 BFGS: 98 11:36:46 -467.784340 24.3095 BFGS: 99 11:36:47 -468.559528 25.1705 BFGS: 100 11:36:47 -469.338091 26.0313 BFGS: 101 11:36:48 -470.119828 26.9052 BFGS: 102 11:36:48 -470.905177 27.7700 BFGS: 103 11:36:49 -471.693502 28.6547 BFGS: 104 11:36:49 -472.486030 29.5207 BFGS: 105 11:36:49 -473.280928 30.4178 BFGS: 106 11:36:50 -474.078029 31.2919 BFGS: 107 11:36:50 -474.876535 32.1999 BFGS: 108 11:36:51 -475.677652 33.0939 BFGS: 109 11:36:51 -476.480735 34.0210 BFGS: 110 11:36:51 -477.286219 34.9410 BFGS: 111 11:36:52 -478.093796 35.8906 BFGS: 112 11:36:52 -478.903337 36.8386 BFGS: 113 11:36:52 -479.713728 37.8093 BFGS: 114 11:36:53 -480.526082 38.7750 BFGS: 115 11:36:53 -481.339803 39.7687 BFGS: 116 11:36:54 -482.155551 40.7481 BFGS: 117 11:36:54 -482.973832 41.7631 BFGS: 118 11:36:54 -483.794103 42.7539 BFGS: 119 11:36:55 -484.618379 43.7956 BFGS: 120 11:36:55 -485.445623 44.7931 BFGS: 121 11:36:55 -486.274323 45.8608 BFGS: 122 11:36:56 -487.104145 46.8540 BFGS: 123 11:36:56 -487.934963 47.9390 BFGS: 124 11:36:56 -488.767688 48.9202 BFGS: 125 11:36:57 -489.600992 49.9975 BFGS: 126 11:36:57 -490.435377 50.9773 BFGS: 127 11:36:57 -491.271194 52.0354 BFGS: 128 11:36:58 -492.108477 53.0181 BFGS: 129 11:36:58 -492.946101 54.0514 BFGS: 130 11:36:58 -493.785831 55.0198 BFGS: 131 11:36:59 -494.626881 56.0208 BFGS: 132 11:36:59 -495.470037 56.9742 BFGS: 133 11:36:59 -496.315800 57.9417 BFGS: 134 11:37:00 -497.163645 58.8705 BFGS: 135 11:37:00 -498.014195 59.8081 BFGS: 136 11:37:00 -498.866753 60.7164 BFGS: 137 11:37:00 -499.722087 61.6284 BFGS: 138 11:37:01 -500.579631 62.5095 BFGS: 139 11:37:01 -501.440599 63.4010 BFGS: 140 11:37:01 -502.303566 64.2586 BFGS: 141 11:37:01 -503.170177 65.1257 BFGS: 142 11:37:01 -504.038068 65.9600 BFGS: 143 11:37:01 -504.910505 66.8030 BFGS: 144 11:37:01 -505.784032 67.6094 BFGS: 145 11:37:01 -506.662496 68.4220 BFGS: 146 11:37:01 -507.540677 69.2033 BFGS: 147 11:37:01 -508.424774 69.9537 BFGS: 148 11:37:02 -509.306006 70.7128 BFGS: 149 11:37:02 -510.197081 71.3688 BFGS: 150 11:37:02 -511.088976 72.0964 BFGS: 151 11:37:02 -511.993454 72.6247 BFGS: 152 11:37:02 -512.903634 73.3129 BFGS: 153 11:37:02 -513.826466 73.7146 BFGS: 154 11:37:02 -514.757214 74.3387 BFGS: 155 11:37:03 -515.697656 74.6730 BFGS: 156 11:37:03 -516.645420 75.1853 BFGS: 157 11:37:03 -517.599195 75.5162 BFGS: 158 11:37:03 -518.556965 75.9160 BFGS: 159 11:37:03 -519.517582 76.2440 BFGS: 160 11:37:03 -520.478890 76.5776 BFGS: 161 11:37:04 -521.440170 76.8858 BFGS: 162 11:37:04 -522.401309 77.1681 BFGS: 163 11:37:04 -523.360747 77.4772 BFGS: 164 11:37:04 -524.318661 77.7121 BFGS: 165 11:37:04 -525.272665 78.0104 BFGS: 166 11:37:04 -526.222130 78.2148 BFGS: 167 11:37:05 -527.165747 78.4883 BFGS: 168 11:37:05 -528.104883 78.6875 BFGS: 169 11:37:05 -529.039111 78.9347 BFGS: 170 11:37:05 -529.968947 79.1291 BFGS: 171 11:37:06 -530.892154 79.3539 BFGS: 172 11:37:06 -531.810754 79.5408 BFGS: 173 11:37:06 -532.722676 79.7445 BFGS: 174 11:37:07 -533.630205 79.9277 BFGS: 175 11:37:07 -534.532644 80.1144 BFGS: 176 11:37:07 -535.432608 80.2966 BFGS: 177 11:37:08 -536.330754 80.4644 BFGS: 178 11:37:08 -537.226208 80.6349 BFGS: 179 11:37:08 -538.119452 80.7835 BFGS: 180 11:37:08 -539.008712 80.9447 BFGS: 181 11:37:09 -539.896748 81.0825 BFGS: 182 11:37:09 -540.782620 81.2282 BFGS: 183 11:37:09 -541.667851 81.3569 BFGS: 184 11:37:09 -542.551590 81.4861 BFGS: 185 11:37:10 -543.434843 81.5977 BFGS: 186 11:37:10 -544.315062 81.7095 BFGS: 187 11:37:10 -545.193791 81.8068 BFGS: 188 11:37:11 -546.068436 81.9095 BFGS: 189 11:37:11 -546.941442 81.9950 BFGS: 190 11:37:11 -547.812420 82.0875 BFGS: 191 11:37:12 -548.683520 82.1609 BFGS: 192 11:37:12 -549.552593 82.2437 BFGS: 193 11:37:12 -550.421095 82.3071 BFGS: 194 11:37:12 -551.287319 82.3749 BFGS: 195 11:37:13 -552.151904 82.4246 BFGS: 196 11:37:13 -553.013417 82.4760 BFGS: 197 11:37:13 -553.873040 82.5176 BFGS: 198 11:37:14 -554.731055 82.5596 BFGS: 199 11:37:14 -555.591386 82.5866 BFGS: 200 11:37:14 -556.453142 82.6082 BFGS: 201 11:37:15 -557.320538 82.6164 BFGS: 202 11:37:15 -558.193028 82.5819 BFGS: 203 11:37:15 -559.072732 82.5680 BFGS: 204 11:37:15 -559.957367 82.4488 BFGS: 205 11:37:15 -560.846751 82.3922 BFGS: 206 11:37:16 -561.736048 82.1877 BFGS: 207 11:37:16 -562.623025 82.0721 BFGS: 208 11:37:16 -563.499716 81.7982 BFGS: 209 11:37:17 -564.367471 81.6465 BFGS: 210 11:37:17 -565.223377 81.3548 BFGS: 211 11:37:17 -566.087302 81.1704 BFGS: 212 11:37:18 -566.967432 80.9074 BFGS: 213 11:37:18 -567.905735 80.6512 BFGS: 214 11:37:18 -568.966871 80.1790 BFGS: 215 11:37:19 -570.115705 79.4399 BFGS: 216 11:37:19 -571.353983 78.6426 BFGS: 217 11:37:19 -572.723737 77.4875 BFGS: 218 11:37:19 -574.190127 76.1836 BFGS: 219 11:37:20 -575.676387 74.6138 BFGS: 220 11:37:20 -577.180334 72.9655 BFGS: 221 11:37:21 -578.700734 71.1934 BFGS: 222 11:37:21 -580.219286 69.4197 BFGS: 223 11:37:21 -581.743429 67.6347 BFGS: 224 11:37:22 -583.261139 65.8479 BFGS: 225 11:37:22 -584.792505 64.0983 BFGS: 226 11:37:22 -586.326569 62.2915 BFGS: 227 11:37:23 -587.894011 60.5572 BFGS: 228 11:37:23 -589.480107 58.6645 BFGS: 229 11:37:24 -591.123942 56.9099 BFGS: 230 11:37:24 -592.759222 54.9946 BFGS: 231 11:37:25 -594.423527 53.3207 BFGS: 232 11:37:25 -596.055013 51.5819 BFGS: 233 11:37:25 -597.671461 50.0798 BFGS: 234 11:37:26 -599.237673 48.6612 BFGS: 235 11:37:26 -600.781177 47.3403 BFGS: 236 11:37:26 -602.359463 46.1252 BFGS: 237 11:37:27 -604.006799 44.8119 BFGS: 238 11:37:27 -605.747596 43.5665 BFGS: 239 11:37:27 -607.591930 42.1741 BFGS: 240 11:37:27 -609.529688 40.8959 BFGS: 241 11:37:28 -611.518097 39.5056 BFGS: 242 11:37:28 -613.520583 38.4796 BFGS: 243 11:37:28 -615.565300 38.5451 BFGS: 244 11:37:28 -617.610468 38.2045 BFGS: 245 11:37:29 -619.707033 38.1902 BFGS: 246 11:37:29 -621.810993 37.7113 BFGS: 247 11:37:29 -623.970811 37.5591 BFGS: 248 11:37:30 -626.178965 36.9796 BFGS: 249 11:37:30 -628.432335 36.6469 BFGS: 250 11:37:30 -630.788234 35.9599 BFGS: 251 11:37:31 -633.204036 35.3634 BFGS: 252 11:37:31 -635.752459 34.5681 BFGS: 253 11:37:32 -638.445831 33.5930 BFGS: 254 11:37:32 -641.274834 32.5668 BFGS: 255 11:37:32 -644.192115 31.1702 BFGS: 256 11:37:33 -647.276869 29.6938 BFGS: 257 11:37:33 -650.343868 28.0457 BFGS: 258 11:37:34 -653.153397 26.4412 BFGS: 259 11:37:34 -656.129606 24.7297 BFGS: 260 11:37:34 -658.746563 23.0906 BFGS: 261 11:37:34 -662.950391 20.7060 BFGS: 262 11:37:35 -666.184209 18.6491 BFGS: 263 11:37:35 -669.574806 17.7108 BFGS: 264 11:37:35 -673.028665 17.7131 BFGS: 265 11:37:36 -676.549269 17.8287 BFGS: 266 11:37:36 -680.125667 18.8942 BFGS: 267 11:37:36 -683.792175 19.7529 BFGS: 268 11:37:37 -687.537993 19.9464 BFGS: 269 11:37:37 -691.340087 19.8485 BFGS: 270 11:37:38 -694.357193 20.2565 BFGS: 271 11:37:38 -696.840257 20.3907 BFGS: 272 11:37:38 -699.066573 20.1499 BFGS: 273 11:37:39 -701.133503 20.0845 BFGS: 274 11:37:39 -703.146858 19.6303 BFGS: 275 11:37:39 -705.070835 19.3543 BFGS: 276 11:37:40 -706.962321 18.9773 BFGS: 277 11:37:40 -708.798789 18.6428 BFGS: 278 11:37:41 -710.614220 18.2860 BFGS: 279 11:37:41 -712.380349 17.9617 BFGS: 280 11:37:41 -714.144411 17.6226 BFGS: 281 11:37:42 -715.852056 17.3111 BFGS: 282 11:37:42 -717.569593 17.1732 BFGS: 283 11:37:42 -719.256381 17.1305 BFGS: 284 11:37:43 -720.926860 17.0541 BFGS: 285 11:37:43 -722.586876 16.9789 BFGS: 286 11:37:43 -724.227134 16.8999 BFGS: 287 11:37:44 -725.860108 16.8078 BFGS: 288 11:37:44 -727.474955 16.7184 BFGS: 289 11:37:45 -729.079836 16.6160 BFGS: 290 11:37:45 -730.667311 16.5098 BFGS: 291 11:37:45 -732.240074 16.4009 BFGS: 292 11:37:46 -733.794189 16.2772 BFGS: 293 11:37:46 -735.329412 16.1607 BFGS: 294 11:37:47 -736.842030 16.0163 BFGS: 295 11:37:47 -738.330460 15.8948 BFGS: 296 11:37:48 -739.792972 15.7306 BFGS: 297 11:37:48 -741.227795 15.5999 BFGS: 298 11:37:48 -742.628461 15.4228 BFGS: 299 11:37:49 -744.000602 15.2832 BFGS: 300 11:37:49 -745.332353 15.1851 BFGS: 301 11:37:49 -746.634325 15.0428 BFGS: 302 11:37:49 -747.893477 14.9639 BFGS: 303 11:37:50 -749.121307 14.8235 BFGS: 304 11:37:50 -750.304532 14.7188 BFGS: 305 11:37:51 -751.456209 14.5779 BFGS: 306 11:37:51 -752.565996 14.4509 BFGS: 307 11:37:52 -753.644704 14.3024 BFGS: 308 11:37:52 -754.684531 14.1626 BFGS: 309 11:37:53 -755.694323 14.0456 BFGS: 310 11:37:53 -756.669966 13.9796 BFGS: 311 11:37:53 -757.618883 13.9075 BFGS: 312 11:37:54 -758.538143 13.8490 BFGS: 313 11:37:54 -759.433783 13.7900 BFGS: 314 11:37:54 -760.302981 13.7388 BFGS: 315 11:37:55 -761.151283 13.6897 BFGS: 316 11:37:55 -761.977521 13.6468 BFGS: 317 11:37:56 -762.785174 13.6063 BFGS: 318 11:37:56 -763.573736 13.5704 BFGS: 319 11:37:56 -764.346064 13.5379 BFGS: 320 11:37:57 -765.101347 13.5085 BFGS: 321 11:37:57 -765.842263 13.4820 BFGS: 322 11:37:57 -766.568504 13.4570 BFGS: 323 11:37:58 -767.281194 13.4338 BFGS: 324 11:37:58 -767.980325 13.4115 BFGS: 325 11:37:58 -768.667412 13.3907 BFGS: 326 11:37:59 -769.341677 13.3687 BFGS: 327 11:37:59 -770.005054 13.3483 BFGS: 328 11:37:59 -770.655965 13.3256 BFGS: 329 11:38:00 -771.296399 13.3039 BFGS: 330 11:38:00 -771.925453 13.2796 BFGS: 331 11:38:00 -772.544694 13.2583 BFGS: 332 11:38:01 -773.152943 13.2314 BFGS: 333 11:38:01 -773.751449 13.2064 BFGS: 334 11:38:02 -774.339597 13.1779 BFGS: 335 11:38:02 -774.918590 13.1507 BFGS: 336 11:38:03 -775.487198 13.1172 BFGS: 337 11:38:03 -776.047434 13.0897 BFGS: 338 11:38:04 -776.597328 13.0544 BFGS: 339 11:38:04 -777.139355 13.0259 BFGS: 340 11:38:05 -777.671043 12.9857 BFGS: 341 11:38:06 -778.195105 12.9563 BFGS: 342 11:38:06 -778.708777 12.9116 BFGS: 343 11:38:06 -779.215587 12.8826 BFGS: 344 11:38:07 -779.711819 12.8347 BFGS: 345 11:38:07 -780.201577 12.8045 BFGS: 346 11:38:08 -780.680865 12.7536 BFGS: 347 11:38:09 -781.154051 12.7240 BFGS: 348 11:38:09 -781.616922 12.6699 BFGS: 349 11:38:10 -782.073777 12.6408 BFGS: 350 11:38:10 -782.520442 12.5856 BFGS: 351 11:38:11 -782.961138 12.5530 BFGS: 352 11:38:11 -783.392576 12.5012 BFGS: 353 11:38:12 -783.817645 12.4644 BFGS: 354 11:38:12 -784.233810 12.4105 BFGS: 355 11:38:12 -784.643783 12.3723 BFGS: 356 11:38:13 -785.045251 12.3192 BFGS: 357 11:38:13 -785.440295 12.2783 BFGS: 358 11:38:14 -785.827283 12.2256 BFGS: 359 11:38:14 -786.207960 12.1843 BFGS: 360 11:38:15 -786.580979 12.1311 BFGS: 361 11:38:15 -786.947813 12.0898 BFGS: 362 11:38:15 -787.307085 12.0364 BFGS: 363 11:38:15 -787.660355 11.9941 BFGS: 364 11:38:15 -788.006231 11.9398 BFGS: 365 11:38:16 -788.346447 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6.5905 BFGS: 678 11:39:35 -897.977001 6.5540 BFGS: 679 11:39:36 -898.066736 6.5068 BFGS: 680 11:39:36 -898.155172 6.4788 BFGS: 681 11:39:36 -898.241271 6.4358 BFGS: 682 11:39:37 -898.325305 6.4838 BFGS: 683 11:39:37 -898.406011 6.5953 BFGS: 684 11:39:37 -898.484752 6.6975 BFGS: 685 11:39:37 -898.559559 6.7862 BFGS: 686 11:39:38 -898.632305 6.8706 BFGS: 687 11:39:38 -898.702514 6.9385 BFGS: 688 11:39:38 -898.770205 7.0037 BFGS: 689 11:39:39 -898.836348 7.0435 BFGS: 690 11:39:39 -898.899567 7.0865 BFGS: 691 11:39:39 -898.963107 7.0970 BFGS: 692 11:39:40 -899.023073 7.1221 BFGS: 693 11:39:40 -899.084279 7.1063 BFGS: 694 11:39:40 -899.143226 7.1038 BFGS: 695 11:39:40 -899.204032 7.0662 BFGS: 696 11:39:41 -899.265434 7.0297 BFGS: 697 11:39:41 -899.329715 6.9686 BFGS: 698 11:39:41 -899.397118 6.9009 BFGS: 699 11:39:41 -899.468463 6.8131 BFGS: 700 11:39:42 -899.545836 6.7222 BFGS: 701 11:39:42 -899.632938 6.6098 BFGS: 702 11:39:42 -899.727452 6.5068 BFGS: 703 11:39:43 -899.839820 6.3691 BFGS: 704 11:39:43 -899.953091 6.2609 BFGS: 705 11:39:43 -900.092795 6.1116 BFGS: 706 11:39:43 -900.231269 6.0674 BFGS: 707 11:39:44 -900.395714 6.0249 BFGS: 708 11:39:44 -900.561094 5.9455 BFGS: 709 11:39:45 -900.746709 5.8147 BFGS: 710 11:39:45 -900.933689 5.6408 BFGS: 711 11:39:45 -901.130169 5.4213 BFGS: 712 11:39:45 -901.329401 5.2829 BFGS: 713 11:39:45 -901.530344 5.2830 BFGS: 714 11:39:45 -901.732573 5.2292 BFGS: 715 11:39:46 -901.928608 5.2225 BFGS: 716 11:39:46 -902.153943 5.2050 BFGS: 717 11:39:46 -902.398326 5.3513 BFGS: 718 11:39:46 -902.696308 5.4605 BFGS: 719 11:39:47 -903.034264 5.5376 BFGS: 720 11:39:47 -903.435476 5.5558 BFGS: 721 11:39:47 -903.878266 5.4950 BFGS: 722 11:39:48 -904.376882 5.3412 BFGS: 723 11:39:48 -904.832252 5.0778 BFGS: 724 11:39:48 -905.262596 4.7821 BFGS: 725 11:39:48 -905.654931 4.4355 BFGS: 726 11:39:49 -906.054276 4.3147 BFGS: 727 11:39:49 -906.434718 4.3949 BFGS: 728 11:39:49 -906.823811 4.2981 BFGS: 729 11:39:49 -907.188439 4.0745 BFGS: 730 11:39:50 -907.544205 3.7238 BFGS: 731 11:39:50 -907.863778 3.4809 BFGS: 732 11:39:50 -908.157964 3.1430 BFGS: 733 11:39:50 -908.418202 2.7299 BFGS: 734 11:39:51 -908.650231 2.3855 BFGS: 735 11:39:51 -908.858696 2.0291 BFGS: 736 11:39:51 -909.033710 1.9308 BFGS: 737 11:39:51 -909.177498 1.8390 BFGS: 738 11:39:51 -909.264962 1.5795 BFGS: 739 11:39:51 -909.330880 1.5292 BFGS: 740 11:39:51 -909.378472 1.3068 BFGS: 741 11:39:51 -909.400580 1.2333 BFGS: 742 11:39:52 -909.420095 1.1306 BFGS: 743 11:39:52 -909.440230 1.2785 BFGS: 744 11:39:52 -909.458353 1.3478 BFGS: 745 11:39:52 -909.469813 1.2814 BFGS: 746 11:39:53 -909.475702 1.2073 BFGS: 747 11:39:53 -909.479997 1.2360 BFGS: 748 11:39:53 -909.484360 1.2255 BFGS: 749 11:39:53 -909.488311 1.2276 BFGS: 750 11:39:54 -909.491471 1.2044 BFGS: 751 11:39:54 -909.493712 1.1889 BFGS: 752 11:39:54 -909.495907 1.1677 BFGS: 753 11:39:55 -909.498460 1.1655 BFGS: 754 11:39:55 -909.501708 1.1822 BFGS: 755 11:39:55 -909.505503 1.1599 BFGS: 756 11:39:55 -909.510302 1.1360 BFGS: 757 11:39:56 -909.516807 1.0970 BFGS: 758 11:39:56 -909.526414 1.1462 BFGS: 759 11:39:56 -909.538540 1.2262 BFGS: 760 11:39:56 -909.550675 1.2394 BFGS: 761 11:39:57 -909.562887 1.2432 BFGS: 762 11:39:57 -909.575199 1.2189 BFGS: 763 11:39:57 -909.587554 1.1957 BFGS: 764 11:39:57 -909.599514 1.1648 BFGS: 765 11:39:57 -909.611812 1.1446 BFGS: 766 11:39:58 -909.624131 1.1275 BFGS: 767 11:39:58 -909.636450 1.1079 BFGS: 768 11:39:58 -909.648701 1.0863 BFGS: 769 11:39:58 -909.660854 1.0645 BFGS: 770 11:39:58 -909.672801 1.0396 BFGS: 771 11:39:58 -909.684625 1.0142 BFGS: 772 11:39:58 -909.696249 0.9879 BFGS: 773 11:39:58 -909.707640 0.9610 BFGS: 774 11:39:58 -909.718780 0.9336 BFGS: 775 11:39:58 -909.729622 0.9068 BFGS: 776 11:39:58 -909.740084 0.8783 BFGS: 777 11:39:58 -909.750311 0.8508 BFGS: 778 11:39:59 -909.760228 0.8230 BFGS: 779 11:39:59 -909.769829 0.7993 BFGS: 780 11:39:59 -909.779107 0.7695 BFGS: 781 11:39:59 -909.788159 0.7426 BFGS: 782 11:39:59 -909.796969 0.7315 BFGS: 783 11:39:59 -909.805567 0.7238 BFGS: 784 11:40:00 -909.813988 0.7166 BFGS: 785 11:40:00 -909.822288 0.7099 BFGS: 786 11:40:00 -909.830521 0.7038 BFGS: 787 11:40:00 -909.838754 0.6983 BFGS: 788 11:40:01 -909.846957 0.6936 BFGS: 789 11:40:01 -909.855109 0.6895 BFGS: 790 11:40:01 -909.863294 0.6861 BFGS: 791 11:40:02 -909.871563 0.6835 BFGS: 792 11:40:02 -909.879982 0.6842 BFGS: 793 11:40:02 -909.888572 0.6814 BFGS: 794 11:40:02 -909.897348 0.6805 BFGS: 795 11:40:02 -909.906368 0.6810 BFGS: 796 11:40:03 -909.915609 0.6807 BFGS: 797 11:40:03 -909.925056 0.6804 BFGS: 798 11:40:03 -909.934708 0.6801 BFGS: 799 11:40:03 -909.944561 0.6798 BFGS: 800 11:40:03 -909.954563 0.6790 BFGS: 801 11:40:03 -909.964679 0.6820 BFGS: 802 11:40:03 -909.974909 0.7030 BFGS: 803 11:40:03 -909.985191 0.7226 BFGS: 804 11:40:03 -909.995576 0.7425 BFGS: 805 11:40:04 -910.005961 0.7600 BFGS: 806 11:40:04 -910.016360 0.7770 BFGS: 807 11:40:04 -910.026756 0.7932 BFGS: 808 11:40:04 -910.037099 0.8075 BFGS: 809 11:40:04 -910.047391 0.8207 BFGS: 810 11:40:04 -910.057611 0.8322 BFGS: 811 11:40:04 -910.067762 0.8435 BFGS: 812 11:40:05 -910.077803 0.8524 BFGS: 813 11:40:05 -910.087756 0.8605 BFGS: 814 11:40:05 -910.097583 0.8668 BFGS: 815 11:40:05 -910.107324 0.8719 BFGS: 816 11:40:05 -910.116945 0.8754 BFGS: 817 11:40:05 -910.126452 0.8777 BFGS: 818 11:40:05 -910.135846 0.8790 BFGS: 819 11:40:06 -910.145089 0.8784 BFGS: 820 11:40:06 -910.154167 0.8766 BFGS: 821 11:40:06 -910.163153 0.8742 BFGS: 822 11:40:06 -910.171909 0.8684 BFGS: 823 11:40:06 -910.180794 0.8671 BFGS: 824 11:40:07 -910.189339 0.8584 BFGS: 825 11:40:07 -910.197809 0.8526 BFGS: 826 11:40:07 -910.206128 0.8432 BFGS: 827 11:40:07 -910.214227 0.8331 BFGS: 828 11:40:07 -910.222286 0.8216 BFGS: 829 11:40:07 -910.230031 0.8075 BFGS: 830 11:40:07 -910.237760 0.7950 BFGS: 831 11:40:07 -910.245246 0.7791 BFGS: 832 11:40:08 -910.252616 0.7620 BFGS: 833 11:40:08 -910.259787 0.7426 BFGS: 834 11:40:08 -910.266726 0.7228 BFGS: 835 11:40:08 -910.273530 0.7024 BFGS: 836 11:40:08 -910.280073 0.6776 BFGS: 837 11:40:09 -910.286571 0.6554 BFGS: 838 11:40:09 -910.292542 0.6272 BFGS: 839 11:40:09 -910.298429 0.6014 BFGS: 840 11:40:09 -910.303908 0.5674 BFGS: 841 11:40:10 -910.309172 0.5347 BFGS: 842 11:40:10 -910.314003 0.4959 BFGS: 843 11:40:10 -910.318485 0.4569 BFGS: 844 11:40:11 -910.322563 0.4442 BFGS: 845 11:40:11 -910.325974 0.4602 BFGS: 846 11:40:11 -910.329070 0.4815 BFGS: 847 11:40:11 -910.331350 0.5052 BFGS: 848 11:40:11 -910.332677 0.5377 BFGS: 849 11:40:12 -910.333423 0.5487 BFGS: 850 11:40:12 -910.334937 0.5577 BFGS: 851 11:40:12 -910.336057 0.5575 BFGS: 852 11:40:12 -910.336975 0.5518 BFGS: 853 11:40:12 -910.337733 0.5459 BFGS: 854 11:40:12 -910.338345 0.5453 BFGS: 855 11:40:13 -910.338834 0.5441 BFGS: 856 11:40:13 -910.339232 0.5429 BFGS: 857 11:40:13 -910.339556 0.5384 BFGS: 858 11:40:13 -910.339909 0.5361 BFGS: 859 11:40:13 -910.340328 0.5294 BFGS: 860 11:40:13 -910.341001 0.5254 BFGS: 861 11:40:14 -910.341898 0.5212 BFGS: 862 11:40:14 -910.342877 0.5388 BFGS: 863 11:40:14 -910.344308 0.5592 BFGS: 864 11:40:14 -910.346406 0.5760 BFGS: 865 11:40:15 -910.349613 0.5873 BFGS: 866 11:40:15 -910.353884 0.6000 BFGS: 867 11:40:15 -910.361214 0.6093 BFGS: 868 11:40:15 -910.372500 0.6209 BFGS: 869 11:40:15 -910.389961 0.6162 BFGS: 870 11:40:15 -910.408127 0.5902 BFGS: 871 11:40:15 -910.424615 0.5565 BFGS: 872 11:40:15 -910.435383 0.5439 BFGS: 873 11:40:16 -910.443665 0.5167 BFGS: 874 11:40:16 -910.450686 0.4800 BFGS: 875 11:40:16 -910.456436 0.4430 BFGS: 876 11:40:17 -910.461334 0.4028 BFGS: 877 11:40:17 -910.465513 0.3619 BFGS: 878 11:40:17 -910.469203 0.3191 BFGS: 879 11:40:17 -910.472257 0.2778 BFGS: 880 11:40:18 -910.474956 0.2332 BFGS: 881 11:40:18 -910.477103 0.1894 BFGS: 882 11:40:18 -910.478828 0.1443 BFGS: 883 11:40:18 -910.480042 0.0945 BFGS: 884 11:40:19 -910.480710 0.0400 BFGS: 885 11:40:19 -910.480803 0.0164 BFGS: 886 11:40:19 -910.480812 0.0092 BFGS: 887 11:40:19 -910.480817 0.0070 BFGS: 888 11:40:20 -910.480821 0.0020 BFGS: 889 11:40:20 -910.480821 0.0010 BFGS: 890 11:40:20 -910.480821 0.0004 BFGS: 891 11:40:20 -910.480821 0.0001 BFGS: 892 11:40:20 -910.480821 0.0001 BFGS: 893 11:40:20 -910.480821 0.0001 BFGS: 894 11:40:21 -910.480821 0.0000 BFGS: 895 11:40:21 -910.480821 0.0000 BFGS: 896 11:40:21 -910.480821 0.0000 BFGS: 897 11:40:21 -910.480821 0.0000 BFGS: 898 11:40:22 -910.480821 0.0000 BFGS: 899 11:40:22 -910.480821 0.0000 BFGS: 900 11:40:22 -910.480821 0.0000 BFGS: 901 11:40:22 -910.480821 0.0000 BFGS: 902 11:40:23 -910.480821 0.0000 BFGS: 903 11:40:23 -910.480821 0.0000 BFGS: 904 11:40:23 -910.480821 0.0000 BFGS: 905 11:40:24 -910.480821 0.0000 BFGS: 906 11:40:24 -910.480821 0.0000 BFGS: 907 11:40:24 -910.480821 0.0000 BFGS: 908 11:40:24 -910.480821 0.0000 BFGS: 909 11:40:24 -910.480821 0.0000 Minimization converged after 909 steps. Maximum force component: 8.706010140856507e-09 eV/Angstrom Maximum stress component: 1.396510748643412e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.82332227 0.5550111 0.77337503] [0.17667773 0.0550111 0.72662497] [0.17667773 0.4449889 0.22662497] [0.82332227 0.9449889 0.27337503] [0.07949839 0.20226065 0.94116084] [0.92050161 0.70226065 0.55883916] [0.92050161 0.79773935 0.05883916] [0.07949839 0.29773935 0.44116084] [0.65273066 0.33929925 0.61629094] [0.34726934 0.83929925 0.88370906] [0.34726934 0.66070075 0.38370906] [0.65273066 0.16070075 0.11629094] [0.65843896 0.35726505 0.77668912] [0.34156104 0.85726505 0.72331088] [0.34156104 0.64273495 0.22331088] [0.65843896 0.14273495 0.27668912] [0.59850219 0.09982967 0.49755156] [0.40149781 0.59982967 0.00244844] [0.40149781 0.90017033 0.50244844] [0.59850219 0.40017033 0.99755156] [0.54066446 0.90509983 0.71330725] [0.45933554 0.40509983 0.78669275] [0.45933554 0.09490017 0.28669275] [0.54066446 0.59490017 0.21330725] [0.77790697 0.4368264 0.4479937 ] [0.22209303 0.9368264 0.0520063 ] [0.22209303 0.5631736 0.5520063 ] [0.77790697 0.0631736 0.9479937 ] [0.52419572 0.21263623 0.53651855] [0.47580428 0.71263623 0.96348145] [0.47580428 0.78736377 0.46348145] [0.52419572 0.28736377 0.03651855] [0.1356643 0.02045849 0.11416635] [0.8643357 0.52045849 0.38583365] [0.8643357 0.97954151 0.88583365] [0.1356643 0.47954151 0.61416635] [0.12102168 0.13219937 0.24992261] [0.87897832 0.63219937 0.25007739] [0.87897832 0.86780063 0.75007739] [0.12102168 0.36780063 0.74992261] [0.63966306 0.25717365 0.42085788] [0.36033694 0.75717365 0.07914212] [0.36033694 0.74282635 0.57914212] [0.63966306 0.24282635 0.92085788] [0.47598236 0.43266185 0.11880376] [0.52401764 0.93266185 0.38119624] [0.52401764 0.56733815 0.88119624] [0.47598236 0.06733815 0.61880376]] cellpar = Cell([[5.897167878438824, 6.4184208036222684e-18, 0.7343309189683526], [-1.7352861214426416e-17, 9.717094132294696, 1.555667916163102e-17], [-7.763367439743372, 4.260823612802254e-19, 4.4496521497103005]]) forces = [[ 2.21182143e-09 -9.60821210e-10 6.35397598e-09] [-2.21182143e-09 -9.60821210e-10 -6.35397598e-09] [-2.21182143e-09 9.60821210e-10 -6.35397598e-09] [ 2.21182143e-09 9.60821210e-10 6.35397598e-09] [-6.00387031e-09 -4.14553937e-09 4.95759809e-09] [ 6.00387031e-09 -4.14553937e-09 -4.95759809e-09] [ 6.00387031e-09 4.14553937e-09 -4.95759809e-09] [-6.00387031e-09 4.14553937e-09 4.95759809e-09] [ 1.76609028e-09 -3.69913834e-10 -9.30074027e-10] [-1.76609028e-09 -3.69913834e-10 9.30074027e-10] [-1.76609028e-09 3.69913834e-10 9.30074027e-10] [ 1.76609028e-09 3.69913834e-10 -9.30074027e-10] [ 2.66431653e-09 3.40870446e-09 -2.68846263e-09] [-2.66431653e-09 3.40870446e-09 2.68846263e-09] [-2.66431653e-09 -3.40870446e-09 2.68846263e-09] [ 2.66431653e-09 -3.40870446e-09 -2.68846263e-09] [ 8.34256768e-10 -3.61533289e-09 -9.58436854e-10] [-8.34256768e-10 -3.61533289e-09 9.58436854e-10] [-8.34256768e-10 3.61533289e-09 9.58436854e-10] [ 8.34256768e-10 3.61533289e-09 -9.58436854e-10] [ 3.02094991e-09 1.04180325e-09 5.66839278e-10] [-3.02094991e-09 1.04180325e-09 -5.66839278e-10] [-3.02094991e-09 -1.04180325e-09 -5.66839278e-10] [ 3.02094991e-09 -1.04180325e-09 5.66839278e-10] [ 3.76086399e-09 -7.73689283e-09 8.70601014e-09] [-3.76086399e-09 -7.73689283e-09 -8.70601014e-09] [-3.76086399e-09 7.73689283e-09 -8.70601014e-09] [ 3.76086399e-09 7.73689283e-09 8.70601014e-09] [ 1.61982014e-09 -1.46065055e-10 1.41788239e-09] [-1.61982014e-09 -1.46065055e-10 -1.41788239e-09] [-1.61982014e-09 1.46065055e-10 -1.41788239e-09] [ 1.61982014e-09 1.46065055e-10 1.41788239e-09] [ 7.60774709e-10 1.81558347e-10 -2.33568842e-09] [-7.60774709e-10 1.81558347e-10 2.33568842e-09] [-7.60774709e-10 -1.81558347e-10 2.33568842e-09] [ 7.60774709e-10 -1.81558347e-10 -2.33568842e-09] [-5.70198488e-09 -7.72216775e-10 3.82314428e-09] [ 5.70198488e-09 -7.72216775e-10 -3.82314428e-09] [ 5.70198488e-09 7.72216775e-10 -3.82314428e-09] [-5.70198488e-09 7.72216775e-10 3.82314428e-09] [ 1.16090514e-09 4.17918630e-09 -3.45549151e-09] [-1.16090514e-09 4.17918630e-09 3.45549151e-09] [-1.16090514e-09 -4.17918630e-09 3.45549151e-09] [ 1.16090514e-09 -4.17918630e-09 -3.45549151e-09] [ 9.96258947e-10 4.64272717e-09 -4.88945754e-09] [-9.96258947e-10 4.64272717e-09 4.88945754e-09] [-9.96258947e-10 -4.64272717e-09 4.88945754e-09] [ 9.96258947e-10 -4.64272717e-09 -4.88945754e-09]] stress = [-1.39651075e-10 3.73109353e-11 1.12327327e-10 -1.86850888e-28 -3.29278019e-11 -3.37761836e-28] energy per atom = -18.968350433706878 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0