element(s): ['H', 'Na', 'O', 'Si'] AFLOW prototype label: A3B3C5D_mP48_14_3e_3e_5e_e 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: ['11.9731', '0.50152425', '0.94185299', '140.1807', '0.071440556', '0.59608681', '0.40337904', '0.48712836', '0.11631266', '0.66164591', '0.66137594', '0.027257763', '0.8771172', '0.74872401', '0.48794531', '0.91451925', '0.89910936', '0.19170512', '0.83117286', '0.47902553', '0.74379232', '0.53960815', '0.99097431', '0.22771877', '0.10722628', '0.26972553', '0.48798324', '0.30589339', '0.31241371', '0.066394673', '0.42412872', '0.16268549', '0.37001246', '0.44318058', '0.57308729', '0.15187275', '0.79622751', '0.19167357', '0.29391325', '0.32754802'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.92855944 0.59608681 0.66806152] [0.51287164 0.11631266 0.82548245] [0.33862406 0.02725776 0.78425874] [0.25127599 0.48794531 0.83420476] [0.10089064 0.19170512 0.0679365 ] [0.52097447 0.74379232 0.93941738] [0.00902569 0.22771877 0.88374803] [0.73027447 0.48798324 0.96383214] [0.68758629 0.06639467 0.88828499] [0.83731451 0.37001246 0.71950491] [0.42691271 0.15187275 0.77685978] [0.80832643 0.29391325 0.86412555]] spacegroup = 14 cell = [[7.9445, 0, 0], [0, 6.0048, 0], [2.9535281265638, 0, 10.883250673195]] ========================================= Step Time Energy fmax BFGS: 0 08:56:27 -360.622802 32.546865 BFGS: 1 08:56:27 -375.478246 13.691585 BFGS: 2 08:56:27 -380.550393 19.904414 BFGS: 3 08:56:27 -386.311151 14.080336 BFGS: 4 08:56:27 -391.007026 7.596377 BFGS: 5 08:56:28 -394.220734 6.422786 BFGS: 6 08:56:28 -396.716672 6.680696 BFGS: 7 08:56:28 -398.808177 6.828322 BFGS: 8 08:56:28 -400.794321 6.830736 BFGS: 9 08:56:29 -402.723838 6.948787 BFGS: 10 08:56:29 -404.690529 7.043696 BFGS: 11 08:56:29 -406.556901 7.092284 BFGS: 12 08:56:29 -408.168631 7.173323 BFGS: 13 08:56:29 -409.685643 7.235042 BFGS: 14 08:56:29 -411.133133 7.292055 BFGS: 15 08:56:30 -412.584166 7.343067 BFGS: 16 08:56:30 -414.296777 7.415393 BFGS: 17 08:56:30 -416.921479 7.546314 BFGS: 18 08:56:30 -420.412059 8.695175 BFGS: 19 08:56:31 -425.137508 10.513307 BFGS: 20 08:56:31 -430.788075 12.136682 BFGS: 21 08:56:31 -436.782157 12.319830 BFGS: 22 08:56:31 -441.683094 12.705709 BFGS: 23 08:56:31 -443.919356 12.179696 BFGS: 24 08:56:32 -446.201918 11.360014 BFGS: 25 08:56:32 -448.498952 9.349312 BFGS: 26 08:56:33 -450.625075 7.797577 BFGS: 27 08:56:33 -452.355629 7.507921 BFGS: 28 08:56:33 -453.903691 7.321277 BFGS: 29 08:56:34 -455.433920 7.173200 BFGS: 30 08:56:34 -456.943921 7.037652 BFGS: 31 08:56:35 -458.497643 6.931145 BFGS: 32 08:56:35 -460.022513 6.815091 BFGS: 33 08:56:36 -461.576545 6.722526 BFGS: 34 08:56:36 -463.089882 6.607729 BFGS: 35 08:56:36 -464.606194 6.501767 BFGS: 36 08:56:36 -466.089385 6.467991 BFGS: 37 08:56:37 -467.566037 6.492685 BFGS: 38 08:56:37 -469.022618 6.533342 BFGS: 39 08:56:38 -470.475036 6.599258 BFGS: 40 08:56:38 -471.918434 6.679729 BFGS: 41 08:56:38 -473.358381 6.786142 BFGS: 42 08:56:38 -474.793989 6.905256 BFGS: 43 08:56:39 -476.218803 7.048666 BFGS: 44 08:56:39 -477.631958 7.194118 BFGS: 45 08:56:39 -479.022490 7.357666 BFGS: 46 08:56:40 -480.401116 7.514006 BFGS: 47 08:56:40 -481.750961 7.691089 BFGS: 48 08:56:40 -483.099523 7.854661 BFGS: 49 08:56:41 -484.424320 8.046928 BFGS: 50 08:56:41 -485.760912 8.417951 BFGS: 51 08:56:41 -487.088486 9.277649 BFGS: 52 08:56:42 -488.428516 10.052792 BFGS: 53 08:56:42 -489.770622 10.926334 BFGS: 54 08:56:42 -491.119563 11.782379 BFGS: 55 08:56:42 -492.470427 12.687828 BFGS: 56 08:56:43 -493.821154 13.556053 BFGS: 57 08:56:43 -495.167515 14.465106 BFGS: 58 08:56:44 -496.499171 15.238968 BFGS: 59 08:56:44 -497.816002 16.137933 BFGS: 60 08:56:44 -499.090535 16.660620 BFGS: 61 08:56:45 -500.341619 17.445496 BFGS: 62 08:56:45 -501.530419 17.836207 BFGS: 63 08:56:45 -502.680022 18.253861 BFGS: 64 08:56:46 -503.781244 18.579163 BFGS: 65 08:56:46 -504.858761 18.766371 BFGS: 66 08:56:47 -505.909003 19.078432 BFGS: 67 08:56:47 -506.955959 19.119500 BFGS: 68 08:56:47 -507.989327 19.427654 BFGS: 69 08:56:48 -509.026685 19.500352 BFGS: 70 08:56:48 -510.062068 19.692070 BFGS: 71 08:56:48 -511.099925 19.838504 BFGS: 72 08:56:49 -512.138676 20.008920 BFGS: 73 08:56:49 -513.177845 20.186859 BFGS: 74 08:56:49 -514.216776 20.364911 BFGS: 75 08:56:49 -515.255087 20.541769 BFGS: 76 08:56:50 -516.290848 20.710351 BFGS: 77 08:56:50 -517.322850 20.884872 BFGS: 78 08:56:50 -518.350592 21.033935 BFGS: 79 08:56:51 -519.373787 21.206676 BFGS: 80 08:56:51 -520.391525 21.335104 BFGS: 81 08:56:51 -521.403923 21.493193 BFGS: 82 08:56:52 -522.410614 21.610469 BFGS: 83 08:56:52 -523.413513 21.748408 BFGS: 84 08:56:52 -524.412806 21.853039 BFGS: 85 08:56:53 -525.412288 21.974805 BFGS: 86 08:56:53 -526.411302 22.066164 BFGS: 87 08:56:54 -527.415506 22.174326 BFGS: 88 08:56:54 -528.420957 22.254040 BFGS: 89 08:56:55 -529.434807 22.351429 BFGS: 90 08:56:55 -530.449461 22.426322 BFGS: 91 08:56:55 -531.471508 22.514641 BFGS: 92 08:56:56 -532.492913 22.600738 BFGS: 93 08:56:56 -533.515944 22.691465 BFGS: 94 08:56:57 -534.536586 22.788936 BFGS: 95 08:56:57 -535.555635 22.888958 BFGS: 96 08:56:58 -536.572402 22.999468 BFGS: 97 08:56:58 -537.588142 23.116416 BFGS: 98 08:56:59 -538.602151 23.245857 BFGS: 99 08:56:59 -539.616097 23.382643 BFGS: 100 08:57:00 -540.630485 23.602045 BFGS: 101 08:57:00 -541.651288 23.818513 BFGS: 102 08:57:01 -542.691298 24.095663 BFGS: 103 08:57:01 -543.791500 24.067094 BFGS: 104 08:57:01 -544.849441 24.180288 BFGS: 105 08:57:02 -546.181028 24.104256 BFGS: 106 08:57:02 -547.758660 23.848524 BFGS: 107 08:57:03 -549.596386 23.568568 BFGS: 108 08:57:03 -551.640416 23.270864 BFGS: 109 08:57:03 -553.900607 22.625864 BFGS: 110 08:57:04 -555.953601 22.057017 BFGS: 111 08:57:05 -557.716033 21.810350 BFGS: 112 08:57:05 -559.616966 21.068067 BFGS: 113 08:57:05 -561.307702 20.312158 BFGS: 114 08:57:06 -562.895257 19.900025 BFGS: 115 08:57:06 -564.614449 19.549818 BFGS: 116 08:57:07 -566.170168 19.592202 BFGS: 117 08:57:07 -567.639062 19.537259 BFGS: 118 08:57:08 -569.039239 19.784737 BFGS: 119 08:57:09 -570.400169 19.852275 BFGS: 120 08:57:09 -571.724041 20.105546 BFGS: 121 08:57:09 -573.040809 20.282659 BFGS: 122 08:57:10 -574.355302 20.482680 BFGS: 123 08:57:10 -575.670650 20.855448 BFGS: 124 08:57:11 -576.984242 21.469536 BFGS: 125 08:57:11 -578.298402 22.107714 BFGS: 126 08:57:11 -579.604064 22.738928 BFGS: 127 08:57:12 -580.897590 23.410594 BFGS: 128 08:57:13 -582.149810 24.000362 BFGS: 129 08:57:13 -583.369695 24.724026 BFGS: 130 08:57:13 -584.478633 25.020546 BFGS: 131 08:57:14 -585.611103 26.050972 BFGS: 132 08:57:14 -586.548939 25.805300 BFGS: 133 08:57:15 -587.549406 26.491737 BFGS: 134 08:57:15 -588.442816 26.516995 BFGS: 135 08:57:16 -589.341663 26.713039 BFGS: 136 08:57:16 -590.202115 26.748325 BFGS: 137 08:57:16 -591.060356 26.774332 BFGS: 138 08:57:17 -591.905790 26.762371 BFGS: 139 08:57:17 -592.748451 26.715655 BFGS: 140 08:57:18 -593.588409 26.654752 BFGS: 141 08:57:19 -594.428323 26.562860 BFGS: 142 08:57:19 -595.271428 26.477245 BFGS: 143 08:57:19 -596.114818 26.348724 BFGS: 144 08:57:19 -596.965934 26.255588 BFGS: 145 08:57:20 -597.816478 26.072911 BFGS: 146 08:57:20 -598.681200 25.996247 BFGS: 147 08:57:21 -599.541872 25.734313 BFGS: 148 08:57:21 -600.424536 25.686335 BFGS: 149 08:57:22 -601.301031 25.357922 BFGS: 150 08:57:22 -602.203682 25.275405 BFGS: 151 08:57:22 -603.105809 24.927486 BFGS: 152 08:57:23 -604.033202 24.768302 BFGS: 153 08:57:23 -604.965935 24.498066 BFGS: 154 08:57:24 -605.924637 24.612667 BFGS: 155 08:57:25 -606.890315 24.745852 BFGS: 156 08:57:25 -607.882996 24.844462 BFGS: 157 08:57:25 -608.881855 24.950887 BFGS: 158 08:57:26 -609.905514 25.016307 BFGS: 159 08:57:26 -610.931376 25.085099 BFGS: 160 08:57:26 -611.976667 25.100950 BFGS: 161 08:57:27 -613.020004 25.111735 BFGS: 162 08:57:28 -614.074620 25.069106 BFGS: 163 08:57:28 -615.121207 25.013847 BFGS: 164 08:57:28 -616.168563 24.915997 BFGS: 165 08:57:28 -617.204638 24.789454 BFGS: 166 08:57:29 -618.230816 24.647671 BFGS: 167 08:57:29 -619.244153 24.475332 BFGS: 168 08:57:29 -620.236821 24.304846 BFGS: 169 08:57:30 -621.223543 24.118322 BFGS: 170 08:57:30 -622.175302 23.923225 BFGS: 171 08:57:31 -623.140466 23.754793 BFGS: 172 08:57:31 -624.060806 23.551253 BFGS: 173 08:57:32 -624.992781 23.382548 BFGS: 174 08:57:32 -625.904823 23.207350 BFGS: 175 08:57:32 -626.813701 23.043531 BFGS: 176 08:57:32 -627.717037 22.893102 BFGS: 177 08:57:33 -628.619698 22.752019 BFGS: 178 08:57:33 -629.522044 22.631230 BFGS: 179 08:57:34 -630.424724 22.520446 BFGS: 180 08:57:34 -631.327711 22.421501 BFGS: 181 08:57:35 -632.232135 22.331894 BFGS: 182 08:57:35 -633.136219 22.253948 BFGS: 183 08:57:35 -634.042280 22.181830 BFGS: 184 08:57:36 -634.946119 22.124396 BFGS: 185 08:57:36 -635.853089 22.072054 BFGS: 186 08:57:37 -636.755762 22.040707 BFGS: 187 08:57:37 -637.664264 22.003978 BFGS: 188 08:57:38 -638.566179 22.000305 BFGS: 189 08:57:38 -639.475118 21.985127 BFGS: 190 08:57:38 -640.378101 22.002883 BFGS: 191 08:57:39 -641.286624 22.005683 BFGS: 192 08:57:39 -642.193209 22.045729 BFGS: 193 08:57:40 -643.102171 22.075817 BFGS: 194 08:57:40 -644.016233 22.135449 BFGS: 195 08:57:40 -644.926154 22.192495 BFGS: 196 08:57:41 -645.851703 22.265271 BFGS: 197 08:57:41 -646.761904 22.358575 BFGS: 198 08:57:42 -647.694740 22.431194 BFGS: 199 08:57:42 -648.616514 22.554158 BFGS: 200 08:57:42 -649.557466 22.631195 BFGS: 201 08:57:43 -650.496003 23.001171 BFGS: 202 08:57:43 -651.449241 23.356575 BFGS: 203 08:57:44 -652.405443 23.824103 BFGS: 204 08:57:44 -653.375944 24.166973 BFGS: 205 08:57:45 -654.351742 24.595326 BFGS: 206 08:57:45 -655.340797 25.017260 BFGS: 207 08:57:45 -656.337124 25.606759 BFGS: 208 08:57:45 -657.346623 26.117061 BFGS: 209 08:57:46 -658.363592 26.616702 BFGS: 210 08:57:46 -659.393234 27.018524 BFGS: 211 08:57:46 -660.428912 27.431380 BFGS: 212 08:57:46 -661.475154 27.737765 BFGS: 213 08:57:46 -662.525219 28.068692 BFGS: 214 08:57:46 -663.584347 28.287740 BFGS: 215 08:57:46 -664.644051 28.546468 BFGS: 216 08:57:46 -665.711557 28.683428 BFGS: 217 08:57:46 -666.777166 28.880533 BFGS: 218 08:57:47 -667.850095 28.940234 BFGS: 219 08:57:47 -668.917464 29.078177 BFGS: 220 08:57:47 -669.988000 29.086634 BFGS: 221 08:57:48 -671.049497 29.154558 BFGS: 222 08:57:48 -672.109139 29.126000 BFGS: 223 08:57:49 -673.159815 29.135250 BFGS: 224 08:57:49 -674.204347 29.076908 BFGS: 225 08:57:49 -675.244527 29.039465 BFGS: 226 08:57:50 -676.275477 28.952591 BFGS: 227 08:57:50 -677.311938 28.879597 BFGS: 228 08:57:50 -678.335865 28.764179 BFGS: 229 08:57:51 -679.375814 28.651628 BFGS: 230 08:57:51 -680.402376 28.507718 BFGS: 231 08:57:51 -681.453038 28.347592 BFGS: 232 08:57:52 -682.491663 28.171100 BFGS: 233 08:57:52 -683.555879 27.954978 BFGS: 234 08:57:53 -684.614475 27.731627 BFGS: 235 08:57:53 -685.692759 27.457236 BFGS: 236 08:57:54 -686.781519 27.162633 BFGS: 237 08:57:54 -687.884219 26.817424 BFGS: 238 08:57:55 -688.963041 26.447392 BFGS: 239 08:57:56 -690.021419 26.036712 BFGS: 240 08:57:56 -691.045411 25.596650 BFGS: 241 08:57:57 -692.035899 25.114036 BFGS: 242 08:57:57 -692.978752 24.604615 BFGS: 243 08:57:58 -693.872086 24.045042 BFGS: 244 08:57:58 -694.723670 23.481989 BFGS: 245 08:57:59 -695.576223 22.879141 BFGS: 246 08:57:59 -696.458452 22.299310 BFGS: 247 08:57:59 -697.349655 21.666719 BFGS: 248 08:58:00 -698.278653 21.064009 BFGS: 249 08:58:01 -699.214073 20.411605 BFGS: 250 08:58:01 -700.193566 19.780001 BFGS: 251 08:58:01 -701.184300 19.128984 BFGS: 252 08:58:02 -702.216342 18.469237 BFGS: 253 08:58:03 -703.266751 17.820661 BFGS: 254 08:58:03 -704.357182 17.167926 BFGS: 255 08:58:03 -705.472672 17.652559 BFGS: 256 08:58:04 -706.623022 18.218772 BFGS: 257 08:58:04 -707.800043 18.602757 BFGS: 258 08:58:04 -709.006824 18.963860 BFGS: 259 08:58:05 -710.232860 19.081916 BFGS: 260 08:58:05 -711.479877 19.077427 BFGS: 261 08:58:06 -712.734850 18.773978 BFGS: 262 08:58:06 -714.003547 18.326530 BFGS: 263 08:58:07 -715.271555 17.617200 BFGS: 264 08:58:07 -716.560297 16.915637 BFGS: 265 08:58:07 -717.814528 16.050090 BFGS: 266 08:58:08 -719.117717 15.449610 BFGS: 267 08:58:08 -720.323890 14.655474 BFGS: 268 08:58:08 -721.560715 14.250273 BFGS: 269 08:58:09 -722.708756 13.690878 BFGS: 270 08:58:09 -723.818520 13.416495 BFGS: 271 08:58:10 -724.860094 12.970958 BFGS: 272 08:58:10 -725.860872 12.969368 BFGS: 273 08:58:11 -726.785227 12.395461 BFGS: 274 08:58:11 -727.691215 12.697721 BFGS: 275 08:58:12 -728.531529 12.136621 BFGS: 276 08:58:12 -729.362775 12.299717 BFGS: 277 08:58:13 -730.158915 12.001529 BFGS: 278 08:58:13 -730.912877 11.926758 BFGS: 279 08:58:13 -731.635006 11.785811 BFGS: 280 08:58:14 -732.334631 11.598339 BFGS: 281 08:58:14 -733.015340 11.498077 BFGS: 282 08:58:15 -733.690466 11.261265 BFGS: 283 08:58:15 -734.354785 11.146002 BFGS: 284 08:58:16 -735.019162 10.922050 BFGS: 285 08:58:16 -735.680418 10.762473 BFGS: 286 08:58:16 -736.343667 10.559350 BFGS: 287 08:58:17 -737.007309 10.382825 BFGS: 288 08:58:17 -737.672845 10.191789 BFGS: 289 08:58:18 -738.338905 10.017647 BFGS: 290 08:58:18 -739.005899 9.842230 BFGS: 291 08:58:18 -739.672450 9.683583 BFGS: 292 08:58:19 -740.338561 9.527621 BFGS: 293 08:58:19 -741.002687 9.669643 BFGS: 294 08:58:20 -741.664341 9.804532 BFGS: 295 08:58:20 -742.322079 9.934800 BFGS: 296 08:58:21 -742.975928 10.055608 BFGS: 297 08:58:21 -743.624159 10.172619 BFGS: 298 08:58:22 -744.267081 10.282404 BFGS: 299 08:58:22 -744.903285 10.390715 BFGS: 300 08:58:23 -745.533721 10.494627 BFGS: 301 08:58:23 -746.157240 10.597565 BFGS: 302 08:58:24 -746.775557 10.697500 BFGS: 303 08:58:24 -747.388197 10.797389 BFGS: 304 08:58:25 -747.998467 10.892813 BFGS: 305 08:58:25 -748.606253 10.985441 BFGS: 306 08:58:26 -749.215378 11.070673 BFGS: 307 08:58:26 -749.824681 11.150040 BFGS: 308 08:58:26 -750.437467 11.218325 BFGS: 309 08:58:27 -751.051321 11.270934 BFGS: 310 08:58:27 -751.668520 11.319426 BFGS: 311 08:58:27 -752.285518 11.344816 BFGS: 312 08:58:28 -752.903838 11.370283 BFGS: 313 08:58:28 -753.519832 11.367650 BFGS: 314 08:58:28 -754.134036 11.369533 BFGS: 315 08:58:29 -754.744143 11.332976 BFGS: 316 08:58:29 -755.349267 11.310734 BFGS: 317 08:58:30 -755.947572 11.245242 BFGS: 318 08:58:30 -756.536342 11.200277 BFGS: 319 08:58:31 -757.116104 11.106695 BFGS: 320 08:58:31 -757.682011 11.044302 BFGS: 321 08:58:32 -758.237255 10.929638 BFGS: 322 08:58:32 -758.775536 10.852282 BFGS: 323 08:58:32 -759.301870 10.722932 BFGS: 324 08:58:33 -759.810252 10.632221 BFGS: 325 08:58:34 -760.305695 10.494696 BFGS: 326 08:58:34 -760.783038 10.388935 BFGS: 327 08:58:35 -761.246946 10.241754 BFGS: 328 08:58:35 -761.692919 10.117994 BFGS: 329 08:58:36 -762.124447 9.956979 BFGS: 330 08:58:36 -762.537845 9.801906 BFGS: 331 08:58:36 -762.935576 9.608514 BFGS: 332 08:58:37 -763.314707 9.417406 BFGS: 333 08:58:37 -763.676539 9.184761 BFGS: 334 08:58:38 -764.018811 8.945177 BFGS: 335 08:58:38 -764.342497 8.657796 BFGS: 336 08:58:38 -764.646192 8.357829 BFGS: 337 08:58:39 -764.931941 7.995623 BFGS: 338 08:58:39 -765.194334 7.960267 BFGS: 339 08:58:40 -765.418276 8.110465 BFGS: 340 08:58:40 -765.614917 8.279607 BFGS: 341 08:58:41 -765.793880 8.431691 BFGS: 342 08:58:41 -765.966057 8.591613 BFGS: 343 08:58:42 -766.140085 8.737699 BFGS: 344 08:58:42 -766.322774 8.885521 BFGS: 345 08:58:43 -766.517321 9.031888 BFGS: 346 08:58:43 -766.724965 9.165069 BFGS: 347 08:58:44 -766.944153 9.300970 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-969.451218 4.006620 BFGS: 1404 09:05:06 -969.454150 4.019468 BFGS: 1405 09:05:07 -969.456870 4.032522 BFGS: 1406 09:05:07 -969.459358 4.046059 BFGS: 1407 09:05:08 -969.461648 4.059535 BFGS: 1408 09:05:08 -969.463708 4.073570 BFGS: 1409 09:05:08 -969.465561 4.087418 BFGS: 1410 09:05:08 -969.467190 4.102087 BFGS: 1411 09:05:09 -969.468620 4.116481 BFGS: 1412 09:05:09 -969.469835 4.131828 BFGS: 1413 09:05:09 -969.470869 4.147004 BFGS: 1414 09:05:09 -969.471703 4.163756 BFGS: 1415 09:05:10 -969.472367 4.179594 BFGS: 1416 09:05:10 -969.472819 4.197407 BFGS: 1417 09:05:10 -969.473079 4.207735 BFGS: 1418 09:05:11 -969.473398 4.222886 BFGS: 1419 09:05:11 -969.473955 4.238565 BFGS: 1420 09:05:12 -969.474421 4.246012 BFGS: 1421 09:05:12 -969.474789 4.245748 BFGS: 1422 09:05:12 -969.475108 4.242512 BFGS: 1423 09:05:12 -969.475398 4.235370 BFGS: 1424 09:05:12 -969.475683 4.225915 BFGS: 1425 09:05:12 -969.475974 4.212872 BFGS: 1426 09:05:12 -969.476287 4.196916 BFGS: 1427 09:05:12 -969.476616 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3.672634 BFGS: 1501 09:05:35 -969.657237 3.648029 BFGS: 1502 09:05:36 -969.675268 3.623141 BFGS: 1503 09:05:36 -969.689985 3.606009 BFGS: 1504 09:05:36 -969.707635 3.582492 BFGS: 1505 09:05:37 -969.725585 3.558441 BFGS: 1506 09:05:37 -969.744105 3.533166 BFGS: 1507 09:05:37 -969.762792 3.507598 BFGS: 1508 09:05:38 -969.778379 3.489233 BFGS: 1509 09:05:38 -969.796768 3.464622 BFGS: 1510 09:05:38 -969.814747 3.440735 BFGS: 1511 09:05:39 -969.833556 3.414884 BFGS: 1512 09:05:39 -969.852387 3.388780 BFGS: 1513 09:05:39 -969.871392 3.362175 BFGS: 1514 09:05:40 -969.890404 3.335366 BFGS: 1515 09:05:40 -969.909471 3.308286 BFGS: 1516 09:05:40 -969.928398 3.281314 BFGS: 1517 09:05:41 -969.947380 3.253985 BFGS: 1518 09:05:41 -969.966292 3.226562 BFGS: 1519 09:05:42 -969.984892 3.199473 BFGS: 1520 09:05:42 -970.003707 3.171861 BFGS: 1521 09:05:42 -970.022358 3.144222 BFGS: 1522 09:05:42 -970.041042 3.116297 BFGS: 1523 09:05:42 -970.059590 3.088338 BFGS: 1524 09:05:42 -970.078110 3.060185 BFGS: 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-970.489955 2.416670 BFGS: 1550 09:05:50 -970.503588 2.395593 BFGS: 1551 09:05:50 -970.519043 2.366919 BFGS: 1552 09:05:50 -970.533181 2.343231 BFGS: 1553 09:05:50 -970.547880 2.315826 BFGS: 1554 09:05:51 -970.561944 2.291434 BFGS: 1555 09:05:51 -970.576066 2.265191 BFGS: 1556 09:05:51 -970.589544 2.240899 BFGS: 1557 09:05:51 -970.603598 2.214406 BFGS: 1558 09:05:51 -970.617065 2.189372 BFGS: 1559 09:05:51 -970.630882 2.161795 BFGS: 1560 09:05:52 -970.644012 2.136822 BFGS: 1561 09:05:52 -970.657625 2.108584 BFGS: 1562 09:05:52 -970.670570 2.082992 BFGS: 1563 09:05:52 -970.683934 2.054246 BFGS: 1564 09:05:52 -970.696435 2.029325 BFGS: 1565 09:05:53 -970.709571 1.999793 BFGS: 1566 09:05:53 -970.721756 1.974743 BFGS: 1567 09:05:53 -970.734660 1.944342 BFGS: 1568 09:05:53 -970.746451 1.919646 BFGS: 1569 09:05:53 -970.759142 1.888240 BFGS: 1570 09:05:54 -970.770480 1.864248 BFGS: 1571 09:05:54 -970.782974 1.831627 BFGS: 1572 09:05:54 -970.793883 1.808215 BFGS: 1573 09:05:54 -970.805841 1.776502 BFGS: 1574 09:05:55 -970.816389 1.753151 BFGS: 1575 09:05:55 -970.828069 1.720591 BFGS: 1576 09:05:55 -970.838236 1.697329 BFGS: 1577 09:05:56 -970.849553 1.664494 BFGS: 1578 09:05:56 -970.859253 1.641953 BFGS: 1579 09:05:56 -970.870144 1.609391 BFGS: 1580 09:05:57 -970.879632 1.585946 BFGS: 1581 09:05:57 -970.889975 1.554413 BFGS: 1582 09:05:57 -970.899252 1.529907 BFGS: 1583 09:05:58 -970.908691 1.502375 BFGS: 1584 09:05:58 -970.917831 1.476098 BFGS: 1585 09:05:59 -970.926904 1.448589 BFGS: 1586 09:05:59 -970.935719 1.421761 BFGS: 1587 09:05:59 -970.944446 1.394130 BFGS: 1588 09:06:00 -970.952913 1.367229 BFGS: 1589 09:06:00 -970.961291 1.339510 BFGS: 1590 09:06:00 -970.969400 1.312675 BFGS: 1591 09:06:01 -970.977377 1.285842 BFGS: 1592 09:06:01 -970.985096 1.260202 BFGS: 1593 09:06:01 -970.992773 1.231914 BFGS: 1594 09:06:02 -971.000104 1.205979 BFGS: 1595 09:06:02 -971.007465 1.177590 BFGS: 1596 09:06:02 -971.014385 1.152225 BFGS: 1597 09:06:03 -971.021473 1.122939 BFGS: 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-971.137894 0.495050 BFGS: 1623 09:06:10 -971.140569 0.471503 BFGS: 1624 09:06:10 -971.142963 0.451653 BFGS: 1625 09:06:11 -971.145424 0.426637 BFGS: 1626 09:06:11 -971.147549 0.408102 BFGS: 1627 09:06:11 -971.149747 0.382270 BFGS: 1628 09:06:12 -971.151657 0.362552 BFGS: 1629 09:06:12 -971.153560 0.337603 BFGS: 1630 09:06:13 -971.155244 0.317399 BFGS: 1631 09:06:13 -971.156877 0.293665 BFGS: 1632 09:06:14 -971.158324 0.273768 BFGS: 1633 09:06:14 -971.159713 0.250793 BFGS: 1634 09:06:15 -971.160941 0.230986 BFGS: 1635 09:06:15 -971.162094 0.208727 BFGS: 1636 09:06:15 -971.163118 0.189142 BFGS: 1637 09:06:15 -971.164042 0.170651 BFGS: 1638 09:06:16 -971.164881 0.151076 BFGS: 1639 09:06:16 -971.165608 0.132140 BFGS: 1640 09:06:16 -971.166253 0.112106 BFGS: 1641 09:06:17 -971.166796 0.094072 BFGS: 1642 09:06:17 -971.167264 0.074743 BFGS: 1643 09:06:18 -971.167640 0.066261 BFGS: 1644 09:06:18 -971.167950 0.068697 BFGS: 1645 09:06:18 -971.168186 0.071288 BFGS: 1646 09:06:19 -971.168371 0.071535 BFGS: 1647 09:06:19 -971.168497 0.072556 BFGS: 1648 09:06:19 -971.168591 0.068646 BFGS: 1649 09:06:20 -971.168659 0.067682 BFGS: 1650 09:06:20 -971.168725 0.063308 BFGS: 1651 09:06:20 -971.168807 0.051174 BFGS: 1652 09:06:20 -971.168931 0.019611 BFGS: 1653 09:06:21 -971.168967 0.004578 BFGS: 1654 09:06:21 -971.168973 0.002867 BFGS: 1655 09:06:21 -971.168974 0.001706 BFGS: 1656 09:06:22 -971.168974 0.001310 BFGS: 1657 09:06:22 -971.168974 0.001001 BFGS: 1658 09:06:22 -971.168974 0.000477 BFGS: 1659 09:06:23 -971.168974 0.000265 BFGS: 1660 09:06:23 -971.168974 0.000131 BFGS: 1661 09:06:23 -971.168974 0.000041 BFGS: 1662 09:06:24 -971.168974 0.000012 BFGS: 1663 09:06:24 -971.168974 0.000006 BFGS: 1664 09:06:25 -971.168974 0.000003 BFGS: 1665 09:06:25 -971.168974 0.000001 BFGS: 1666 09:06:25 -971.168974 0.000000 BFGS: 1667 09:06:26 -971.168974 0.000000 BFGS: 1668 09:06:26 -971.168974 0.000000 BFGS: 1669 09:06:26 -971.168974 0.000000 BFGS: 1670 09:06:27 -971.168974 0.000000 BFGS: 1671 09:06:27 -971.168974 0.000000 BFGS: 1672 09:06:27 -971.168974 0.000000 Minimization converged after 1672 steps. Maximum force component: 9.462534607111196e-09 eV/Angstrom Maximum stress component: 1.661146447126536e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[0.552159 0.5854646 0.80606661] [0.447841 0.0854646 0.69393339] [0.447841 0.4145354 0.19393339] [0.552159 0.9145354 0.30606661] [0.3972674 0.77522215 0.78868321] [0.6027326 0.27522215 0.71131679] [0.6027326 0.22477785 0.21131679] [0.3972674 0.72477785 0.28868321] [0.42236113 0.72927709 0.73718662] [0.57763887 0.22927709 0.76281338] [0.57763887 0.27072291 0.26281338] [0.42236113 0.77072291 0.23718662] [0.13103414 0.24954883 0.88485552] [0.86896586 0.74954883 0.61514448] [0.86896586 0.75045117 0.11514448] [0.13103414 0.25045117 0.38485552] [0.19133029 0.26075195 0.13367936] [0.80866971 0.76075195 0.36632064] [0.80866971 0.73924805 0.86632064] [0.19133029 0.23924805 0.63367936] [0.36640202 0.75491625 0.96575109] [0.63359798 0.25491625 0.53424891] [0.63359798 0.24508375 0.03424891] [0.36640202 0.74508375 0.46575109] [0.39899692 0.99398169 0.77113319] [0.60100308 0.49398169 0.72886681] [0.60100308 0.00601831 0.22886681] [0.39899692 0.50601831 0.27113319] [0.55374914 0.06140117 0.82121434] [0.44625086 0.56140117 0.67878566] [0.44625086 0.93859883 0.17878566] [0.55374914 0.43859883 0.32121434] [0.54957665 0.78208242 0.76194186] [0.45042335 0.28208242 0.73805814] [0.45042335 0.21791758 0.23805814] [0.54957665 0.71791758 0.26194186] [0.53797938 0.36395832 0.83046397] [0.46202062 0.86395832 0.66953603] [0.46202062 0.63604168 0.16953603] [0.53797938 0.13604168 0.33046397] [0.41129232 0.55205449 0.79139939] [0.58870768 0.05205449 0.70860061] [0.58870768 0.44794551 0.20860061] [0.41129232 0.94794551 0.29139939] [0.7953954 0.24168531 0.75204765] [0.2046046 0.74168531 0.74795235] [0.2046046 0.75831469 0.24795235] [0.7953954 0.25831469 0.25204765]] cellpar = Cell([[6.000249508260705, -5.3952412869731233e-17, -2.3158636524635474], [-9.912488141769632e-17, 4.262285216701275, -4.898845434927755e-17], [6.307853454868696, 2.7392922225658694e-17, 9.716103090333197]]) forces = [[ 7.45418975e-10 2.85752241e-10 -1.59063881e-09] [-7.45418975e-10 2.85752241e-10 1.59063881e-09] [-7.45418975e-10 -2.85752241e-10 1.59063881e-09] [ 7.45418975e-10 -2.85752241e-10 -1.59063881e-09] [ 9.46253461e-09 -1.43800003e-09 -4.20028225e-10] [-9.46253461e-09 -1.43800003e-09 4.20028225e-10] [-9.46253461e-09 1.43800003e-09 4.20028225e-10] [ 9.46253461e-09 1.43800003e-09 -4.20028225e-10] [-2.56271427e-09 1.47849556e-10 -4.28552629e-09] [ 2.56271427e-09 1.47849556e-10 4.28552629e-09] [ 2.56271427e-09 -1.47849556e-10 4.28552629e-09] [-2.56271427e-09 -1.47849556e-10 -4.28552629e-09] [-2.87568561e-09 2.76097129e-09 -2.98061729e-10] [ 2.87568561e-09 2.76097129e-09 2.98061729e-10] [ 2.87568561e-09 -2.76097129e-09 2.98061729e-10] [-2.87568561e-09 -2.76097129e-09 -2.98061729e-10] [ 9.96149713e-10 -1.22813603e-09 1.31354396e-10] [-9.96149713e-10 -1.22813603e-09 -1.31354396e-10] [-9.96149713e-10 1.22813603e-09 -1.31354396e-10] [ 9.96149713e-10 1.22813603e-09 1.31354396e-10] [-2.76997175e-09 -3.61763334e-10 -5.32855992e-09] [ 2.76997175e-09 -3.61763334e-10 5.32855992e-09] [ 2.76997175e-09 3.61763334e-10 5.32855992e-09] [-2.76997175e-09 3.61763334e-10 -5.32855992e-09] [-1.25730924e-09 6.00030411e-09 1.59795549e-09] [ 1.25730924e-09 6.00030411e-09 -1.59795549e-09] [ 1.25730924e-09 -6.00030411e-09 -1.59795549e-09] [-1.25730924e-09 -6.00030411e-09 1.59795549e-09] [-3.03200471e-09 1.23745550e-09 -1.91803686e-10] [ 3.03200471e-09 1.23745550e-09 1.91803686e-10] [ 3.03200471e-09 -1.23745550e-09 1.91803686e-10] [-3.03200471e-09 -1.23745550e-09 -1.91803686e-10] [-2.58241514e-10 7.80699361e-10 2.47326569e-10] [ 2.58241514e-10 7.80699361e-10 -2.47326569e-10] [ 2.58241514e-10 -7.80699361e-10 -2.47326569e-10] [-2.58241514e-10 -7.80699361e-10 2.47326569e-10] [ 1.20429652e-09 -7.53498009e-11 4.47231523e-09] [-1.20429652e-09 -7.53498009e-11 -4.47231523e-09] [-1.20429652e-09 7.53498009e-11 -4.47231523e-09] [ 1.20429652e-09 7.53498009e-11 4.47231523e-09] [ 2.21336483e-09 -8.02662240e-09 -3.90182491e-09] [-2.21336483e-09 -8.02662240e-09 3.90182491e-09] [-2.21336483e-09 8.02662240e-09 3.90182491e-09] [ 2.21336483e-09 8.02662240e-09 -3.90182491e-09] [ 3.51737236e-09 2.51345625e-09 -3.81760563e-09] [-3.51737236e-09 2.51345625e-09 3.81760563e-09] [-3.51737236e-09 -2.51345625e-09 3.81760563e-09] [ 3.51737236e-09 -2.51345625e-09 -3.81760563e-09]] stress = [-1.63891259e-11 -1.46046283e-10 1.66114645e-10 1.05178896e-27 2.55048036e-11 7.86124990e-28] energy per atom = -20.232686953170486 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0