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 13:26:16 -309.317540 61.5705 BFGS: 1 13:26:16 -332.810467 21.4583 BFGS: 2 13:26:16 -354.260010 16.6312 BFGS: 3 13:26:16 -364.565259 18.7737 BFGS: 4 13:26:16 -374.001758 15.6029 BFGS: 5 13:26:16 -381.939370 9.9832 BFGS: 6 13:26:16 -386.528107 9.3130 BFGS: 7 13:26:16 -389.521595 4.4434 BFGS: 8 13:26:16 -391.100879 4.2786 BFGS: 9 13:26:16 -392.176260 4.4335 BFGS: 10 13:26:16 -393.118473 4.6679 BFGS: 11 13:26:17 -394.015393 4.7853 BFGS: 12 13:26:17 -394.922372 4.8852 BFGS: 13 13:26:17 -395.844357 5.0001 BFGS: 14 13:26:17 -396.774760 5.1653 BFGS: 15 13:26:17 -397.714896 5.3152 BFGS: 16 13:26:17 -398.658719 5.4656 BFGS: 17 13:26:17 -399.603805 5.6046 BFGS: 18 13:26:17 -400.547083 5.7455 BFGS: 19 13:26:17 -401.486107 5.8777 BFGS: 20 13:26:17 -402.421744 6.0132 BFGS: 21 13:26:17 -403.352255 6.1429 BFGS: 22 13:26:17 -404.278356 6.2744 BFGS: 23 13:26:17 -405.199044 6.3994 BFGS: 24 13:26:18 -406.113113 6.5202 BFGS: 25 13:26:18 -407.019286 6.6342 BFGS: 26 13:26:18 -407.916729 6.7405 BFGS: 27 13:26:18 -408.805495 6.8412 BFGS: 28 13:26:18 -409.685812 6.9324 BFGS: 29 13:26:18 -410.560149 7.0231 BFGS: 30 13:26:19 -411.430363 7.1034 BFGS: 31 13:26:19 -412.299196 7.1836 BFGS: 32 13:26:19 -413.168737 7.2596 BFGS: 33 13:26:20 -414.040778 7.3363 BFGS: 34 13:26:20 -414.915614 7.4116 BFGS: 35 13:26:20 -415.793766 7.4888 BFGS: 36 13:26:21 -416.674756 7.5636 BFGS: 37 13:26:21 -417.558358 7.6388 BFGS: 38 13:26:21 -418.443924 7.7160 BFGS: 39 13:26:21 -419.330726 7.7927 BFGS: 40 13:26:22 -420.217824 7.8685 BFGS: 41 13:26:22 -421.104453 7.9439 BFGS: 42 13:26:22 -421.989997 8.0203 BFGS: 43 13:26:23 -422.873804 8.0978 BFGS: 44 13:26:23 -423.755445 8.1699 BFGS: 45 13:26:23 -424.634353 8.2418 BFGS: 46 13:26:23 -425.510135 8.3117 BFGS: 47 13:26:23 -426.382929 8.3810 BFGS: 48 13:26:24 -427.252596 8.4499 BFGS: 49 13:26:24 -428.119761 8.5185 BFGS: 50 13:26:24 -428.985003 8.5876 BFGS: 51 13:26:25 -429.849412 8.6554 BFGS: 52 13:26:25 -430.714152 8.8093 BFGS: 53 13:26:26 -431.578983 9.0070 BFGS: 54 13:26:26 -432.443768 9.2069 BFGS: 55 13:26:27 -433.308865 9.4093 BFGS: 56 13:26:27 -434.174309 9.6140 BFGS: 57 13:26:27 -435.040307 9.8208 BFGS: 58 13:26:28 -435.906144 10.0263 BFGS: 59 13:26:28 -436.771543 10.2333 BFGS: 60 13:26:29 -437.636417 10.4602 BFGS: 61 13:26:29 -438.499670 10.8234 BFGS: 62 13:26:30 -439.361899 11.1927 BFGS: 63 13:26:30 -440.222506 11.5645 BFGS: 64 13:26:30 -441.082162 11.9449 BFGS: 65 13:26:31 -441.940147 12.3290 BFGS: 66 13:26:31 -442.796970 12.7179 BFGS: 67 13:26:32 -443.652888 13.1104 BFGS: 68 13:26:32 -444.508741 13.5108 BFGS: 69 13:26:33 -445.362972 13.9246 BFGS: 70 13:26:33 -446.209748 14.3364 BFGS: 71 13:26:34 -447.044204 14.7515 BFGS: 72 13:26:34 -447.858931 15.1552 BFGS: 73 13:26:34 -448.654585 15.5513 BFGS: 74 13:26:35 -449.433668 15.9199 BFGS: 75 13:26:35 -450.204161 16.2678 BFGS: 76 13:26:36 -450.970751 16.5919 BFGS: 77 13:26:36 -451.737917 16.8968 BFGS: 78 13:26:36 -452.506525 17.1848 BFGS: 79 13:26:36 -453.275312 17.4588 BFGS: 80 13:26:37 -454.044135 17.7214 BFGS: 81 13:26:37 -454.812265 17.9727 BFGS: 82 13:26:38 -455.579625 18.2129 BFGS: 83 13:26:38 -456.345919 18.4409 BFGS: 84 13:26:38 -457.110581 18.6576 BFGS: 85 13:26:38 -457.873477 18.8633 BFGS: 86 13:26:39 -458.635231 19.0596 BFGS: 87 13:26:39 -459.395894 19.2433 BFGS: 88 13:26:39 -460.155992 19.4182 BFGS: 89 13:26:40 -460.915417 19.5799 BFGS: 90 13:26:40 -461.674993 19.7294 BFGS: 91 13:26:40 -462.434576 19.8634 BFGS: 92 13:26:41 -463.195211 19.9834 BFGS: 93 13:26:42 -463.956700 20.1725 BFGS: 94 13:26:42 -464.717944 20.9751 BFGS: 95 13:26:43 -465.480331 21.7900 BFGS: 96 13:26:43 -466.245249 22.6167 BFGS: 97 13:26:43 -467.012990 23.4613 BFGS: 98 13:26:43 -467.784340 24.3095 BFGS: 99 13:26:44 -468.559528 25.1705 BFGS: 100 13:26:44 -469.338091 26.0313 BFGS: 101 13:26:44 -470.119828 26.9052 BFGS: 102 13:26:45 -470.905177 27.7700 BFGS: 103 13:26:45 -471.693502 28.6547 BFGS: 104 13:26:45 -472.486030 29.5207 BFGS: 105 13:26:45 -473.280928 30.4178 BFGS: 106 13:26:46 -474.078029 31.2919 BFGS: 107 13:26:46 -474.876535 32.1999 BFGS: 108 13:26:47 -475.677652 33.0939 BFGS: 109 13:26:47 -476.480735 34.0210 BFGS: 110 13:26:48 -477.286219 34.9410 BFGS: 111 13:26:48 -478.093796 35.8906 BFGS: 112 13:26:49 -478.903337 36.8386 BFGS: 113 13:26:49 -479.713728 37.8093 BFGS: 114 13:26:50 -480.526082 38.7750 BFGS: 115 13:26:51 -481.339803 39.7687 BFGS: 116 13:26:51 -482.155551 40.7481 BFGS: 117 13:26:51 -482.973832 41.7631 BFGS: 118 13:26:52 -483.794103 42.7539 BFGS: 119 13:26:52 -484.618379 43.7956 BFGS: 120 13:26:53 -485.445623 44.7931 BFGS: 121 13:26:53 -486.274323 45.8608 BFGS: 122 13:26:54 -487.104145 46.8540 BFGS: 123 13:26:54 -487.934963 47.9390 BFGS: 124 13:26:55 -488.767688 48.9202 BFGS: 125 13:26:56 -489.600992 49.9975 BFGS: 126 13:26:56 -490.435377 50.9773 BFGS: 127 13:26:57 -491.271194 52.0354 BFGS: 128 13:26:57 -492.108477 53.0181 BFGS: 129 13:26:58 -492.946101 54.0514 BFGS: 130 13:26:58 -493.785831 55.0198 BFGS: 131 13:26:59 -494.626881 56.0208 BFGS: 132 13:26:59 -495.470037 56.9742 BFGS: 133 13:27:00 -496.315800 57.9417 BFGS: 134 13:27:00 -497.163646 58.8705 BFGS: 135 13:27:01 -498.014195 59.8081 BFGS: 136 13:27:01 -498.866753 60.7164 BFGS: 137 13:27:01 -499.722087 61.6284 BFGS: 138 13:27:02 -500.579631 62.5095 BFGS: 139 13:27:02 -501.440599 63.4010 BFGS: 140 13:27:03 -502.303566 64.2586 BFGS: 141 13:27:03 -503.170177 65.1257 BFGS: 142 13:27:04 -504.038068 65.9600 BFGS: 143 13:27:04 -504.910505 66.8030 BFGS: 144 13:27:05 -505.784032 67.6094 BFGS: 145 13:27:06 -506.662496 68.4220 BFGS: 146 13:27:07 -507.540677 69.2033 BFGS: 147 13:27:08 -508.424774 69.9537 BFGS: 148 13:27:08 -509.306006 70.7128 BFGS: 149 13:27:09 -510.197082 71.3688 BFGS: 150 13:27:09 -511.088976 72.0964 BFGS: 151 13:27:10 -511.993454 72.6247 BFGS: 152 13:27:11 -512.903634 73.3129 BFGS: 153 13:27:11 -513.826466 73.7146 BFGS: 154 13:27:12 -514.757214 74.3387 BFGS: 155 13:27:13 -515.697656 74.6730 BFGS: 156 13:27:14 -516.645420 75.1853 BFGS: 157 13:27:15 -517.599196 75.5162 BFGS: 158 13:27:15 -518.556965 75.9160 BFGS: 159 13:27:16 -519.517582 76.2440 BFGS: 160 13:27:16 -520.478890 76.5776 BFGS: 161 13:27:17 -521.440170 76.8858 BFGS: 162 13:27:17 -522.401310 77.1681 BFGS: 163 13:27:18 -523.360747 77.4772 BFGS: 164 13:27:18 -524.318661 77.7121 BFGS: 165 13:27:19 -525.272666 78.0104 BFGS: 166 13:27:20 -526.222130 78.2148 BFGS: 167 13:27:20 -527.165747 78.4883 BFGS: 168 13:27:21 -528.104883 78.6875 BFGS: 169 13:27:21 -529.039112 78.9347 BFGS: 170 13:27:22 -529.968948 79.1291 BFGS: 171 13:27:23 -530.892154 79.3539 BFGS: 172 13:27:23 -531.810754 79.5408 BFGS: 173 13:27:24 -532.722676 79.7445 BFGS: 174 13:27:24 -533.630205 79.9277 BFGS: 175 13:27:25 -534.532644 80.1144 BFGS: 176 13:27:26 -535.432608 80.2966 BFGS: 177 13:27:26 -536.330755 80.4644 BFGS: 178 13:27:26 -537.226208 80.6349 BFGS: 179 13:27:27 -538.119452 80.7835 BFGS: 180 13:27:27 -539.008712 80.9447 BFGS: 181 13:27:28 -539.896748 81.0825 BFGS: 182 13:27:29 -540.782620 81.2282 BFGS: 183 13:27:29 -541.667851 81.3569 BFGS: 184 13:27:30 -542.551590 81.4861 BFGS: 185 13:27:30 -543.434843 81.5977 BFGS: 186 13:27:31 -544.315062 81.7095 BFGS: 187 13:27:32 -545.193791 81.8068 BFGS: 188 13:27:33 -546.068437 81.9095 BFGS: 189 13:27:33 -546.941442 81.9950 BFGS: 190 13:27:34 -547.812420 82.0875 BFGS: 191 13:27:35 -548.683520 82.1609 BFGS: 192 13:27:35 -549.552593 82.2437 BFGS: 193 13:27:36 -550.421096 82.3071 BFGS: 194 13:27:36 -551.287319 82.3749 BFGS: 195 13:27:36 -552.151905 82.4246 BFGS: 196 13:27:37 -553.013417 82.4760 BFGS: 197 13:27:38 -553.873040 82.5176 BFGS: 198 13:27:38 -554.731055 82.5596 BFGS: 199 13:27:39 -555.591386 82.5866 BFGS: 200 13:27:40 -556.453143 82.6082 BFGS: 201 13:27:41 -557.320539 82.6164 BFGS: 202 13:27:41 -558.193029 82.5819 BFGS: 203 13:27:42 -559.072732 82.5680 BFGS: 204 13:27:43 -559.957367 82.4488 BFGS: 205 13:27:43 -560.846751 82.3922 BFGS: 206 13:27:44 -561.736048 82.1877 BFGS: 207 13:27:45 -562.623026 82.0721 BFGS: 208 13:27:45 -563.499716 81.7982 BFGS: 209 13:27:46 -564.367471 81.6465 BFGS: 210 13:27:47 -565.223377 81.3548 BFGS: 211 13:27:48 -566.087302 81.1704 BFGS: 212 13:27:48 -566.967433 80.9074 BFGS: 213 13:27:49 -567.905735 80.6512 BFGS: 214 13:27:49 -568.966872 80.1790 BFGS: 215 13:27:50 -570.115705 79.4399 BFGS: 216 13:27:50 -571.353984 78.6426 BFGS: 217 13:27:50 -572.723737 77.4875 BFGS: 218 13:27:51 -574.190127 76.1836 BFGS: 219 13:27:52 -575.676388 74.6138 BFGS: 220 13:27:52 -577.180335 72.9655 BFGS: 221 13:27:53 -578.700735 71.1934 BFGS: 222 13:27:53 -580.219286 69.4197 BFGS: 223 13:27:53 -581.743429 67.6347 BFGS: 224 13:27:54 -583.261140 65.8479 BFGS: 225 13:27:54 -584.792506 64.0983 BFGS: 226 13:27:55 -586.326570 62.2915 BFGS: 227 13:27:56 -587.894012 60.5572 BFGS: 228 13:27:56 -589.480108 58.6645 BFGS: 229 13:27:57 -591.123943 56.9099 BFGS: 230 13:27:57 -592.759224 54.9946 BFGS: 231 13:27:58 -594.423529 53.3207 BFGS: 232 13:27:59 -596.055014 51.5819 BFGS: 233 13:27:59 -597.671462 50.0798 BFGS: 234 13:28:00 -599.237674 48.6612 BFGS: 235 13:28:01 -600.781178 47.3403 BFGS: 236 13:28:01 -602.359464 46.1252 BFGS: 237 13:28:02 -604.006801 44.8119 BFGS: 238 13:28:02 -605.747597 43.5665 BFGS: 239 13:28:03 -607.591931 42.1741 BFGS: 240 13:28:03 -609.529690 40.8959 BFGS: 241 13:28:03 -611.518099 39.5056 BFGS: 242 13:28:04 -613.520585 38.4796 BFGS: 243 13:28:04 -615.565302 38.5451 BFGS: 244 13:28:05 -617.610470 38.2045 BFGS: 245 13:28:05 -619.707035 38.1902 BFGS: 246 13:28:05 -621.810996 37.7113 BFGS: 247 13:28:06 -623.970814 37.5591 BFGS: 248 13:28:06 -626.178968 36.9796 BFGS: 249 13:28:07 -628.432338 36.6469 BFGS: 250 13:28:07 -630.788237 35.9599 BFGS: 251 13:28:08 -633.204041 35.3634 BFGS: 252 13:28:08 -635.752464 34.5681 BFGS: 253 13:28:09 -638.445837 33.5930 BFGS: 254 13:28:09 -641.274841 32.5668 BFGS: 255 13:28:10 -644.192122 31.1702 BFGS: 256 13:28:10 -647.276876 29.6938 BFGS: 257 13:28:11 -650.343874 28.0457 BFGS: 258 13:28:12 -653.153402 26.4412 BFGS: 259 13:28:12 -656.129601 24.7297 BFGS: 260 13:28:13 -658.746541 23.0906 BFGS: 261 13:28:14 -662.950327 20.7061 BFGS: 262 13:28:14 -666.184063 18.6493 BFGS: 263 13:28:15 -669.574612 17.7108 BFGS: 264 13:28:16 -673.028421 17.7131 BFGS: 265 13:28:16 -676.548978 17.8288 BFGS: 266 13:28:17 -680.125320 18.8941 BFGS: 267 13:28:17 -683.791769 19.7528 BFGS: 268 13:28:18 -687.537474 19.9465 BFGS: 269 13:28:18 -691.339650 19.8484 BFGS: 270 13:28:19 -694.356838 20.2565 BFGS: 271 13:28:19 -696.839952 20.3907 BFGS: 272 13:28:20 -699.066303 20.1501 BFGS: 273 13:28:20 -701.133279 20.0845 BFGS: 274 13:28:21 -703.146665 19.6300 BFGS: 275 13:28:21 -705.070658 19.3542 BFGS: 276 13:28:22 -706.962129 18.9772 BFGS: 277 13:28:23 -708.798633 18.6427 BFGS: 278 13:28:23 -710.613986 18.2859 BFGS: 279 13:28:24 -712.380267 17.9616 BFGS: 280 13:28:24 -714.144089 17.6226 BFGS: 281 13:28:25 -715.851702 17.3113 BFGS: 282 13:28:26 -717.569554 17.1723 BFGS: 283 13:28:27 -719.256164 17.1301 BFGS: 284 13:28:27 -720.926728 17.0535 BFGS: 285 13:28:28 -722.586716 16.9784 BFGS: 286 13:28:28 -724.226994 16.8994 BFGS: 287 13:28:29 -725.859960 16.8073 BFGS: 288 13:28:29 -727.474817 16.7179 BFGS: 289 13:28:30 -729.079692 16.6156 BFGS: 290 13:28:30 -730.667174 16.5094 BFGS: 291 13:28:31 -732.239932 16.4005 BFGS: 292 13:28:31 -733.794057 16.2768 BFGS: 293 13:28:32 -735.329275 16.1603 BFGS: 294 13:28:32 -736.841906 16.0160 BFGS: 295 13:28:32 -738.330332 15.8944 BFGS: 296 13:28:33 -739.792863 15.7303 BFGS: 297 13:28:33 -741.227684 15.5995 BFGS: 298 13:28:34 -742.628372 15.4225 BFGS: 299 13:28:34 -744.000520 15.2829 BFGS: 300 13:28:35 -745.332293 15.1856 BFGS: 301 13:28:35 -746.634283 15.0432 BFGS: 302 13:28:36 -747.893454 14.9644 BFGS: 303 13:28:37 -749.121311 14.8239 BFGS: 304 13:28:37 -750.304555 14.7193 BFGS: 305 13:28:38 -751.456262 14.5784 BFGS: 306 13:28:39 -752.566069 14.4514 BFGS: 307 13:28:39 -753.644805 14.3029 BFGS: 308 13:28:40 -754.684653 14.1631 BFGS: 309 13:28:40 -755.694469 14.0459 BFGS: 310 13:28:41 -756.670131 13.9800 BFGS: 311 13:28:41 -757.619069 13.9079 BFGS: 312 13:28:42 -758.538346 13.8493 BFGS: 313 13:28:42 -759.434003 13.7903 BFGS: 314 13:28:42 -760.303215 13.7392 BFGS: 315 13:28:42 -761.151531 13.6901 BFGS: 316 13:28:42 -761.977780 13.6471 BFGS: 317 13:28:43 -762.785443 13.6067 BFGS: 318 13:28:43 -763.574014 13.5707 BFGS: 319 13:28:43 -764.346349 13.5382 BFGS: 320 13:28:43 -765.101639 13.5089 BFGS: 321 13:28:44 -765.842559 13.4824 BFGS: 322 13:28:44 -766.568804 13.4574 BFGS: 323 13:28:45 -767.281496 13.4341 BFGS: 324 13:28:46 -767.980630 13.4118 BFGS: 325 13:28:46 -768.667717 13.3910 BFGS: 326 13:28:47 -769.341983 13.3690 BFGS: 327 13:28:47 -770.005359 13.3485 BFGS: 328 13:28:48 -770.656270 13.3258 BFGS: 329 13:28:49 -771.296701 13.3041 BFGS: 330 13:28:49 -771.925754 13.2799 BFGS: 331 13:28:50 -772.544991 13.2585 BFGS: 332 13:28:51 -773.153239 13.2316 BFGS: 333 13:28:51 -773.751740 13.2066 BFGS: 334 13:28:52 -774.339885 13.1781 BFGS: 335 13:28:52 -774.918872 13.1509 BFGS: 336 13:28:53 -775.487477 13.1174 BFGS: 337 13:28:53 -776.047708 13.0899 BFGS: 338 13:28:53 -776.597599 13.0546 BFGS: 339 13:28:54 -777.139619 13.0260 BFGS: 340 13:28:54 -777.671303 12.9859 BFGS: 341 13:28:55 -778.195358 12.9564 BFGS: 342 13:28:55 -778.709026 12.9117 BFGS: 343 13:28:56 -779.215830 12.8827 BFGS: 344 13:28:56 -779.712056 12.8348 BFGS: 345 13:28:57 -780.201809 12.8046 BFGS: 346 13:28:57 -780.681091 12.7537 BFGS: 347 13:28:58 -781.154272 12.7241 BFGS: 348 13:28:58 -781.617136 12.6700 BFGS: 349 13:28:59 -782.073986 12.6409 BFGS: 350 13:29:00 -782.520644 12.5857 BFGS: 351 13:29:00 -782.961334 12.5531 BFGS: 352 13:29:00 -783.392766 12.5013 BFGS: 353 13:29:01 -783.817829 12.4644 BFGS: 354 13:29:02 -784.233988 12.4106 BFGS: 355 13:29:02 -784.643954 12.3723 BFGS: 356 13:29:03 -785.045416 12.3192 BFGS: 357 13:29:04 -785.440453 12.2783 BFGS: 358 13:29:05 -785.827436 12.2256 BFGS: 359 13:29:05 -786.208107 12.1843 BFGS: 360 13:29:06 -786.581122 12.1312 BFGS: 361 13:29:06 -786.947949 12.0898 BFGS: 362 13:29:06 -787.307217 12.0365 BFGS: 363 13:29:07 -787.660480 11.9941 BFGS: 364 13:29:07 -788.006352 11.9399 BFGS: 365 13:29:07 -788.346562 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6.4695 BFGS: 678 13:31:58 -898.197223 6.4669 BFGS: 679 13:31:58 -898.324794 6.5985 BFGS: 680 13:31:59 -898.453602 6.7108 BFGS: 681 13:32:00 -898.582808 6.8131 BFGS: 682 13:32:01 -898.712564 6.8974 BFGS: 683 13:32:01 -898.840629 6.9720 BFGS: 684 13:32:02 -898.964569 7.0290 BFGS: 685 13:32:02 -899.086552 7.0781 BFGS: 686 13:32:03 -899.198176 7.1097 BFGS: 687 13:32:04 -899.309182 7.1329 BFGS: 688 13:32:04 -899.408132 7.1440 BFGS: 689 13:32:05 -899.502673 7.1406 BFGS: 690 13:32:05 -899.589564 7.1334 BFGS: 691 13:32:06 -899.670354 7.1142 BFGS: 692 13:32:06 -899.744350 7.0894 BFGS: 693 13:32:07 -899.813054 7.0552 BFGS: 694 13:32:07 -899.876007 7.0146 BFGS: 695 13:32:08 -899.934989 6.9698 BFGS: 696 13:32:08 -899.990233 6.9183 BFGS: 697 13:32:09 -900.043309 6.8642 BFGS: 698 13:32:09 -900.094273 6.8032 BFGS: 699 13:32:10 -900.145545 6.7428 BFGS: 700 13:32:11 -900.196341 6.6744 BFGS: 701 13:32:12 -900.249652 6.6111 BFGS: 702 13:32:12 -900.304121 6.5386 BFGS: 703 13:32:13 -900.363154 6.4713 BFGS: 704 13:32:14 -900.425814 6.3968 BFGS: 705 13:32:14 -900.494681 6.3247 BFGS: 706 13:32:15 -900.569728 6.2493 BFGS: 707 13:32:15 -900.653203 6.1700 BFGS: 708 13:32:16 -900.745981 6.0900 BFGS: 709 13:32:16 -900.849841 5.9979 BFGS: 710 13:32:16 -900.967642 5.9025 BFGS: 711 13:32:17 -901.107096 5.7837 BFGS: 712 13:32:17 -901.279924 5.6382 BFGS: 713 13:32:18 -901.497919 5.3811 BFGS: 714 13:32:19 -901.664319 5.2528 BFGS: 715 13:32:19 -901.804915 5.2115 BFGS: 716 13:32:19 -901.944635 5.2918 BFGS: 717 13:32:19 -902.087432 5.3504 BFGS: 718 13:32:20 -902.245822 5.3893 BFGS: 719 13:32:21 -902.413393 5.4141 BFGS: 720 13:32:21 -902.597052 5.4228 BFGS: 721 13:32:22 -902.795272 5.4168 BFGS: 722 13:32:22 -903.011181 5.3952 BFGS: 723 13:32:22 -903.242881 5.3593 BFGS: 724 13:32:23 -903.494589 5.3015 BFGS: 725 13:32:23 -903.767440 5.2209 BFGS: 726 13:32:24 -904.065177 5.1179 BFGS: 727 13:32:24 -904.392514 4.9792 BFGS: 728 13:32:24 -904.742517 4.8097 BFGS: 729 13:32:25 -905.101341 4.6225 BFGS: 730 13:32:26 -905.466226 4.4797 BFGS: 731 13:32:26 -905.836660 4.3187 BFGS: 732 13:32:26 -906.215723 4.1353 BFGS: 733 13:32:27 -906.600430 3.9275 BFGS: 734 13:32:27 -906.991431 3.6888 BFGS: 735 13:32:28 -907.385727 3.4166 BFGS: 736 13:32:29 -907.736666 3.1283 BFGS: 737 13:32:29 -908.023966 2.8492 BFGS: 738 13:32:29 -908.266689 2.5838 BFGS: 739 13:32:30 -908.447487 2.3557 BFGS: 740 13:32:30 -908.593168 2.1672 BFGS: 741 13:32:31 -908.717227 2.0773 BFGS: 742 13:32:31 -908.827618 1.9833 BFGS: 743 13:32:31 -908.928296 1.8740 BFGS: 744 13:32:32 -909.021143 1.7487 BFGS: 745 13:32:33 -909.107160 1.6056 BFGS: 746 13:32:33 -909.187813 1.4417 BFGS: 747 13:32:34 -909.262239 1.3985 BFGS: 748 13:32:34 -909.330833 1.5145 BFGS: 749 13:32:34 -909.391288 1.5764 BFGS: 750 13:32:35 -909.444508 1.7374 BFGS: 751 13:32:36 -909.475362 1.6857 BFGS: 752 13:32:36 -909.494668 1.6642 BFGS: 753 13:32:37 -909.518943 1.4257 BFGS: 754 13:32:37 -909.534726 1.2249 BFGS: 755 13:32:38 -909.539684 1.1359 BFGS: 756 13:32:38 -909.543415 1.1411 BFGS: 757 13:32:39 -909.549826 1.1481 BFGS: 758 13:32:39 -909.555271 1.1288 BFGS: 759 13:32:40 -909.560358 1.1161 BFGS: 760 13:32:40 -909.564686 1.1511 BFGS: 761 13:32:41 -909.568876 1.1693 BFGS: 762 13:32:42 -909.571890 1.1442 BFGS: 763 13:32:42 -909.573887 1.0904 BFGS: 764 13:32:42 -909.575581 1.0452 BFGS: 765 13:32:43 -909.577568 1.0056 BFGS: 766 13:32:44 -909.579920 0.9715 BFGS: 767 13:32:44 -909.581745 0.9569 BFGS: 768 13:32:44 -909.584265 0.9413 BFGS: 769 13:32:45 -909.586396 0.9241 BFGS: 770 13:32:45 -909.588826 0.9107 BFGS: 771 13:32:46 -909.591581 0.8916 BFGS: 772 13:32:46 -909.594240 0.8695 BFGS: 773 13:32:47 -909.597586 0.8445 BFGS: 774 13:32:47 -909.601600 0.8200 BFGS: 775 13:32:48 -909.606631 0.7988 BFGS: 776 13:32:49 -909.612860 0.7790 BFGS: 777 13:32:49 -909.618487 0.7549 BFGS: 778 13:32:49 -909.625359 0.7304 BFGS: 779 13:32:50 -909.630591 0.6955 BFGS: 780 13:32:50 -909.638704 0.6697 BFGS: 781 13:32:50 -909.644675 0.6204 BFGS: 782 13:32:50 -909.653709 0.6745 BFGS: 783 13:32:51 -909.664212 0.7246 BFGS: 784 13:32:51 -909.673497 0.7365 BFGS: 785 13:32:51 -909.682452 0.7464 BFGS: 786 13:32:52 -909.691651 0.7804 BFGS: 787 13:32:52 -909.702824 0.8361 BFGS: 788 13:32:53 -909.716659 0.8700 BFGS: 789 13:32:53 -909.733689 0.9012 BFGS: 790 13:32:54 -909.754073 0.9280 BFGS: 791 13:32:54 -909.777313 0.9559 BFGS: 792 13:32:54 -909.802105 0.9860 BFGS: 793 13:32:55 -909.826217 1.0207 BFGS: 794 13:32:55 -909.847953 1.0574 BFGS: 795 13:32:56 -909.866867 1.0921 BFGS: 796 13:32:56 -909.883557 1.1243 BFGS: 797 13:32:57 -909.898737 1.1456 BFGS: 798 13:32:57 -909.912713 1.1617 BFGS: 799 13:32:57 -909.925991 1.1711 BFGS: 800 13:32:58 -909.938946 1.1742 BFGS: 801 13:32:58 -909.951740 1.1715 BFGS: 802 13:32:58 -909.964622 1.1637 BFGS: 803 13:32:59 -909.977653 1.1511 BFGS: 804 13:33:00 -909.990874 1.1343 BFGS: 805 13:33:00 -910.004307 1.1139 BFGS: 806 13:33:01 -910.017958 1.0906 BFGS: 807 13:33:01 -910.031817 1.0646 BFGS: 808 13:33:02 -910.045875 1.0367 BFGS: 809 13:33:02 -910.060129 1.0070 BFGS: 810 13:33:03 -910.074515 0.9766 BFGS: 811 13:33:03 -910.089077 0.9448 BFGS: 812 13:33:03 -910.103772 0.9126 BFGS: 813 13:33:04 -910.118562 0.8795 BFGS: 814 13:33:04 -910.133431 0.8459 BFGS: 815 13:33:04 -910.148327 0.8122 BFGS: 816 13:33:05 -910.163228 0.7984 BFGS: 817 13:33:05 -910.178125 0.7940 BFGS: 818 13:33:06 -910.192945 0.7865 BFGS: 819 13:33:06 -910.207682 0.7777 BFGS: 820 13:33:06 -910.222302 0.7676 BFGS: 821 13:33:07 -910.236784 0.7558 BFGS: 822 13:33:08 -910.251088 0.7430 BFGS: 823 13:33:08 -910.265172 0.7286 BFGS: 824 13:33:08 -910.279027 0.7129 BFGS: 825 13:33:09 -910.292592 0.6961 BFGS: 826 13:33:09 -910.305876 0.6780 BFGS: 827 13:33:09 -910.318891 0.6611 BFGS: 828 13:33:09 -910.331639 0.6395 BFGS: 829 13:33:10 -910.344002 0.6174 BFGS: 830 13:33:10 -910.355892 0.5942 BFGS: 831 13:33:11 -910.367314 0.5712 BFGS: 832 13:33:12 -910.378242 0.5473 BFGS: 833 13:33:12 -910.388790 0.5178 BFGS: 834 13:33:12 -910.398760 0.4917 BFGS: 835 13:33:13 -910.408130 0.4658 BFGS: 836 13:33:13 -910.417038 0.4402 BFGS: 837 13:33:13 -910.425308 0.4133 BFGS: 838 13:33:13 -910.433092 0.3841 BFGS: 839 13:33:14 -910.440304 0.3546 BFGS: 840 13:33:14 -910.446931 0.3247 BFGS: 841 13:33:15 -910.452984 0.2946 BFGS: 842 13:33:15 -910.458467 0.2628 BFGS: 843 13:33:16 -910.463316 0.2311 BFGS: 844 13:33:16 -910.467542 0.1985 BFGS: 845 13:33:16 -910.471153 0.1655 BFGS: 846 13:33:17 -910.474140 0.1348 BFGS: 847 13:33:17 -910.476542 0.1012 BFGS: 848 13:33:18 -910.478306 0.0742 BFGS: 849 13:33:19 -910.479439 0.0668 BFGS: 850 13:33:19 -910.479941 0.0682 BFGS: 851 13:33:20 -910.479989 0.0588 BFGS: 852 13:33:20 -910.480017 0.0584 BFGS: 853 13:33:21 -910.480060 0.0506 BFGS: 854 13:33:21 -910.480080 0.0480 BFGS: 855 13:33:22 -910.480085 0.0417 BFGS: 856 13:33:22 -910.480088 0.0406 BFGS: 857 13:33:23 -910.480092 0.0382 BFGS: 858 13:33:23 -910.480095 0.0391 BFGS: 859 13:33:24 -910.480098 0.0400 BFGS: 860 13:33:24 -910.480100 0.0408 BFGS: 861 13:33:25 -910.480105 0.0413 BFGS: 862 13:33:25 -910.480113 0.0415 BFGS: 863 13:33:26 -910.480126 0.0409 BFGS: 864 13:33:26 -910.480145 0.0398 BFGS: 865 13:33:27 -910.480170 0.0389 BFGS: 866 13:33:27 -910.480199 0.0391 BFGS: 867 13:33:28 -910.480238 0.0397 BFGS: 868 13:33:28 -910.480293 0.0449 BFGS: 869 13:33:29 -910.480359 0.0473 BFGS: 870 13:33:30 -910.480455 0.0405 BFGS: 871 13:33:31 -910.480549 0.0408 BFGS: 872 13:33:31 -910.480654 0.0393 BFGS: 873 13:33:32 -910.480741 0.0266 BFGS: 874 13:33:32 -910.480794 0.0196 BFGS: 875 13:33:33 -910.480813 0.0103 BFGS: 876 13:33:33 -910.480818 0.0056 BFGS: 877 13:33:34 -910.480820 0.0039 BFGS: 878 13:33:34 -910.480821 0.0021 BFGS: 879 13:33:35 -910.480821 0.0009 BFGS: 880 13:33:35 -910.480821 0.0005 BFGS: 881 13:33:35 -910.480821 0.0003 BFGS: 882 13:33:35 -910.480821 0.0001 BFGS: 883 13:33:36 -910.480821 0.0000 BFGS: 884 13:33:36 -910.480821 0.0000 BFGS: 885 13:33:37 -910.480821 0.0000 BFGS: 886 13:33:37 -910.480821 0.0000 BFGS: 887 13:33:37 -910.480821 0.0000 BFGS: 888 13:33:38 -910.480821 0.0000 BFGS: 889 13:33:38 -910.480821 0.0000 BFGS: 890 13:33:38 -910.480821 0.0000 BFGS: 891 13:33:39 -910.480821 0.0000 BFGS: 892 13:33:40 -910.480821 0.0000 BFGS: 893 13:33:40 -910.480821 0.0000 BFGS: 894 13:33:40 -910.480821 0.0000 BFGS: 895 13:33:40 -910.480821 0.0000 BFGS: 896 13:33:41 -910.480821 0.0000 BFGS: 897 13:33:41 -910.480821 0.0000 BFGS: 898 13:33:41 -910.480821 0.0000 BFGS: 899 13:33:42 -910.480821 0.0000 BFGS: 900 13:33:42 -910.480821 0.0000 BFGS: 901 13:33:42 -910.480821 0.0000 Minimization converged after 901 steps. Maximum force component: 7.680949519314393e-09 eV/Angstrom Maximum stress component: 1.6892661878461186e-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([[5.920043209422458, 2.4247616716218783e-18, 0.5185742792216739], [-6.680932525201808e-18, 9.717094132265, -9.593299744563991e-18], [-7.5957655061395135, -5.756597066055435e-18, 4.730076599220691]]) forces = [[-7.79030900e-10 1.04570943e-09 -2.08910414e-09] [ 7.79030900e-10 1.04570943e-09 2.08910414e-09] [ 7.79030900e-10 -1.04570943e-09 2.08910414e-09] [-7.79030900e-10 -1.04570943e-09 -2.08910414e-09] [-1.52037125e-09 3.90048683e-09 5.52912320e-10] [ 1.52037125e-09 3.90048683e-09 -5.52912320e-10] [ 1.52037125e-09 -3.90048683e-09 -5.52912320e-10] [-1.52037125e-09 -3.90048683e-09 5.52912320e-10] [-8.04067433e-10 -1.05796584e-09 6.60336645e-10] [ 8.04067433e-10 -1.05796584e-09 -6.60336645e-10] [ 8.04067433e-10 1.05796584e-09 -6.60336645e-10] [-8.04067433e-10 1.05796584e-09 6.60336645e-10] [-2.22614496e-09 5.52753366e-10 2.89350272e-09] [ 2.22614496e-09 5.52753366e-10 -2.89350272e-09] [ 2.22614496e-09 -5.52753366e-10 -2.89350272e-09] [-2.22614496e-09 -5.52753366e-10 2.89350272e-09] [ 5.20888983e-10 2.53589147e-10 -3.08848082e-09] [-5.20888983e-10 2.53589147e-10 3.08848082e-09] [-5.20888983e-10 -2.53589147e-10 3.08848082e-09] [ 5.20888983e-10 -2.53589147e-10 -3.08848082e-09] [-1.22700239e-09 -2.98163483e-09 -1.84174825e-09] [ 1.22700239e-09 -2.98163483e-09 1.84174825e-09] [ 1.22700239e-09 2.98163483e-09 1.84174825e-09] [-1.22700239e-09 2.98163483e-09 -1.84174825e-09] [-1.59364167e-09 1.16069933e-09 -3.72000739e-10] [ 1.59364167e-09 1.16069933e-09 3.72000739e-10] [ 1.59364167e-09 -1.16069933e-09 3.72000739e-10] [-1.59364167e-09 -1.16069933e-09 -3.72000739e-10] [ 1.68492141e-09 4.20525232e-09 9.77044659e-10] [-1.68492141e-09 4.20525232e-09 -9.77044659e-10] [-1.68492141e-09 -4.20525232e-09 -9.77044659e-10] [ 1.68492141e-09 -4.20525232e-09 9.77044659e-10] [ 3.28004582e-09 -4.12275859e-09 -3.31956728e-09] [-3.28004582e-09 -4.12275859e-09 3.31956728e-09] [-3.28004582e-09 4.12275859e-09 3.31956728e-09] [ 3.28004582e-09 4.12275859e-09 -3.31956728e-09] [ 2.34140024e-09 -1.40887764e-09 -2.35054313e-09] [-2.34140024e-09 -1.40887764e-09 2.35054313e-09] [-2.34140024e-09 1.40887764e-09 2.35054313e-09] [ 2.34140024e-09 1.40887764e-09 -2.35054313e-09] [-2.51358441e-09 -7.68094952e-09 -1.70640481e-09] [ 2.51358441e-09 -7.68094952e-09 1.70640481e-09] [ 2.51358441e-09 7.68094952e-09 1.70640481e-09] [-2.51358441e-09 7.68094952e-09 -1.70640481e-09] [ 2.18990694e-09 -1.17297907e-09 -3.95398348e-09] [-2.18990694e-09 -1.17297907e-09 3.95398348e-09] [-2.18990694e-09 1.17297907e-09 3.95398348e-09] [ 2.18990694e-09 1.17297907e-09 -3.95398348e-09]] stress = [-1.18409144e-10 -1.63269096e-10 -1.68926619e-10 9.70431561e-29 -1.26040167e-10 1.06428691e-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