element(s): ['H', 'Na', 'O', 'Si'] AFLOW prototype label: A12B2C9D_mP48_4_12a_2a_9a_a 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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4731', '0.51968518', '0.5551246', '101.8916', '0.99339737', '0.33927096', '0.82292948', '0.79333704', '0.077401739', '0.19132194', '0.73056725', '0.077539031', '0.39860341', '0.64127654', '0.19513078', '0.68471424', '0.50368894', '0.25964119', '0.65072419', '0.62642868', '0.51774989', '0.53825627', '0.68561312', '0.76208189', '0.53006643', '0.62761533', '0.95199332', '0.070158043', '0.6316394', '0.88405612', '0.83812901', '0.84527186', '0.47453561', '0.94307208', '0.84021232', '0.71691896', '0.044847582', '0.0065361765', '0.72250266', '0.79407596', '0.6154886', '0.46900179', '0.069558155', '0.86430252', '0.49757302', '0.43136228', '0.7364068', '0.99087355', '0.66252039', '0.8967514', '0.98077705', '0.052186413', '0.95438295', '0.8202791', '0.68896497', '0.91676356', '0.27158828', '0.73609353', '0.72489948', '0.13798367', '0.25013358', '0.58474125', '0.32194573', '0.69842541', '0.65328364', '0.6282652', '0.43895216', '0.58468605', '0.85776716', '0.94997128', '0.81570776', '0.55637898', '0.054999692', '0.87339608', '0.014344299', '0.79211511'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.17707052 0.33927096 0.99339737] [0.80867806 0.07740174 0.79333704] [0.60139659 0.07753903 0.73056725] [0.31528576 0.19513078 0.64127654] [0.34927581 0.25964119 0.50368894] [0.46174373 0.51774989 0.62642868] [0.46993357 0.76208189 0.68561312] [0.92984196 0.95199332 0.62761533] [0.16187099 0.88405612 0.6316394 ] [0.05692792 0.47453561 0.84527186] [0.95515242 0.71691896 0.84021232] [0.20592404 0.72250266 0.00653618] [0.93044185 0.46900179 0.6154886 ] [0.56863772 0.49757302 0.86430252] [0.33747961 0.99087355 0.7364068 ] [0.94781359 0.98077705 0.8967514 ] [0.31103503 0.8202791 0.95438295] [0.26390647 0.27158828 0.91676356] [0.74986642 0.13798367 0.72489948] [0.30157459 0.32194573 0.58474125] [0.56104784 0.6282652 0.65328364] [0.05002872 0.85776716 0.58468605] [0.94500031 0.55637898 0.81570776] [0.20788489 0.0143443 0.87339608]] spacegroup = 4 cell = [[6.369, 0, 0], [0, 5.9624, 0], [2.3641553185828, 0, 11.226878160897]] ========================================= Step Time Energy fmax BFGS: 0 13:39:45 -231.794956 35.4524 BFGS: 1 13:39:46 -240.562747 15.1030 BFGS: 2 13:39:46 -242.768929 16.6936 BFGS: 3 13:39:47 -244.586736 9.0849 BFGS: 4 13:39:48 -246.383840 8.1940 BFGS: 5 13:39:48 -248.304884 8.1866 BFGS: 6 13:39:48 -249.790252 8.2523 BFGS: 7 13:39:49 -251.397727 8.1738 BFGS: 8 13:39:49 -252.352447 13.7923 BFGS: 9 13:39:50 -254.603433 12.1295 BFGS: 10 13:39:50 -257.266478 12.2289 BFGS: 11 13:39:51 -259.039418 8.7800 BFGS: 12 13:39:51 -259.870897 10.9771 BFGS: 13 13:39:52 -261.189560 10.7869 BFGS: 14 13:39:52 -262.473750 10.3512 BFGS: 15 13:39:52 -263.751218 10.2810 BFGS: 16 13:39:53 -264.996165 12.1225 BFGS: 17 13:39:53 -266.073744 14.9354 BFGS: 18 13:39:54 -267.196477 16.1756 BFGS: 19 13:39:54 -268.598242 15.3030 BFGS: 20 13:39:54 -269.991231 14.2081 BFGS: 21 13:39:54 -271.295422 13.5658 BFGS: 22 13:39:54 -272.563883 13.9546 BFGS: 23 13:39:55 -273.869922 13.5441 BFGS: 24 13:39:55 -275.172384 12.9984 BFGS: 25 13:39:56 -276.471226 12.7535 BFGS: 26 13:39:56 -277.780536 12.9662 BFGS: 27 13:39:57 -279.092479 13.6691 BFGS: 28 13:39:57 -280.409933 14.4729 BFGS: 29 13:39:57 -281.790896 15.3738 BFGS: 30 13:39:58 -283.247971 16.0517 BFGS: 31 13:39:58 -284.756541 15.9854 BFGS: 32 13:39:58 -286.210572 13.1163 BFGS: 33 13:39:59 -287.720114 10.5760 BFGS: 34 13:39:59 -288.998469 9.5022 BFGS: 35 13:40:00 -290.313911 9.2345 BFGS: 36 13:40:00 -291.642348 8.9842 BFGS: 37 13:40:01 -292.973513 10.3386 BFGS: 38 13:40:01 -294.319522 12.2920 BFGS: 39 13:40:02 -295.672239 13.9458 BFGS: 40 13:40:02 -297.007238 15.3337 BFGS: 41 13:40:03 -298.411536 16.3109 BFGS: 42 13:40:03 -299.727918 17.3619 BFGS: 43 13:40:04 -301.104592 17.9575 BFGS: 44 13:40:04 -302.408422 18.6595 BFGS: 45 13:40:05 -303.706815 18.5157 BFGS: 46 13:40:05 -305.009123 18.0340 BFGS: 47 13:40:06 -306.309235 17.0865 BFGS: 48 13:40:06 -307.609710 16.0601 BFGS: 49 13:40:06 -308.851635 15.7428 BFGS: 50 13:40:07 -310.247926 15.8899 BFGS: 51 13:40:07 -311.577498 17.2335 BFGS: 52 13:40:08 -312.948964 18.1870 BFGS: 53 13:40:08 -314.298217 19.1145 BFGS: 54 13:40:09 -315.655016 19.6232 BFGS: 55 13:40:09 -316.989122 20.0836 BFGS: 56 13:40:10 -318.272000 20.1116 BFGS: 57 13:40:10 -319.490414 20.1131 BFGS: 58 13:40:11 -320.671578 19.8689 BFGS: 59 13:40:11 -321.857676 19.7621 BFGS: 60 13:40:11 -323.030995 19.8733 BFGS: 61 13:40:12 -324.118112 19.2723 BFGS: 62 13:40:12 -325.397816 18.8473 BFGS: 63 13:40:13 -326.659863 18.7099 BFGS: 64 13:40:13 -327.905809 18.8592 BFGS: 65 13:40:14 -329.075230 18.9765 BFGS: 66 13:40:14 -330.546059 19.1413 BFGS: 67 13:40:15 -331.800222 19.1315 BFGS: 68 13:40:15 -333.131810 19.1879 BFGS: 69 13:40:15 -334.401199 19.2829 BFGS: 70 13:40:16 -335.681931 19.4756 BFGS: 71 13:40:16 -336.964435 19.8162 BFGS: 72 13:40:16 -338.262060 20.2620 BFGS: 73 13:40:17 -339.575658 20.7501 BFGS: 74 13:40:17 -340.892870 21.1997 BFGS: 75 13:40:18 -342.183643 21.5411 BFGS: 76 13:40:18 -343.453659 21.7758 BFGS: 77 13:40:19 -344.706467 21.9441 BFGS: 78 13:40:19 -345.959768 22.0606 BFGS: 79 13:40:19 -347.206221 22.1062 BFGS: 80 13:40:20 -348.454483 22.0749 BFGS: 81 13:40:20 -349.823393 23.7172 BFGS: 82 13:40:21 -351.312152 25.3785 BFGS: 83 13:40:21 -352.911220 26.6885 BFGS: 84 13:40:22 -354.639658 27.8072 BFGS: 85 13:40:22 -356.490262 28.5499 BFGS: 86 13:40:22 -358.464742 29.1315 BFGS: 87 13:40:22 -360.446788 29.5059 BFGS: 88 13:40:22 -362.407178 29.7651 BFGS: 89 13:40:22 -364.331788 30.1066 BFGS: 90 13:40:23 -366.149817 30.0211 BFGS: 91 13:40:23 -368.041149 30.1112 BFGS: 92 13:40:23 -369.799337 29.7122 BFGS: 93 13:40:23 -371.468274 29.2177 BFGS: 94 13:40:23 -372.973848 28.5481 BFGS: 95 13:40:23 -374.377502 28.0176 BFGS: 96 13:40:23 -375.719358 27.3348 BFGS: 97 13:40:23 -377.020815 26.7791 BFGS: 98 13:40:23 -378.405547 26.1928 BFGS: 99 13:40:23 -379.867775 24.9547 BFGS: 100 13:40:23 -381.220207 24.6173 BFGS: 101 13:40:23 -382.797878 23.5195 BFGS: 102 13:40:23 -384.238069 22.6354 BFGS: 103 13:40:23 -385.662273 22.1039 BFGS: 104 13:40:23 -387.116367 22.3814 BFGS: 105 13:40:23 -388.639291 22.6304 BFGS: 106 13:40:23 -390.230699 23.6196 BFGS: 107 13:40:23 -391.883963 25.2690 BFGS: 108 13:40:23 -393.255551 25.6302 BFGS: 109 13:40:23 -394.653546 26.1355 BFGS: 110 13:40:23 -396.037293 26.4275 BFGS: 111 13:40:23 -397.456311 26.5628 BFGS: 112 13:40:23 -398.900709 26.1343 BFGS: 113 13:40:24 -400.395904 27.5336 BFGS: 114 13:40:24 -401.893424 29.9601 BFGS: 115 13:40:24 -403.316861 30.9729 BFGS: 116 13:40:24 -404.702351 32.2294 BFGS: 117 13:40:24 -406.008272 33.4067 BFGS: 118 13:40:24 -407.271961 34.1632 BFGS: 119 13:40:24 -408.585450 34.8503 BFGS: 120 13:40:24 -409.898312 35.4704 BFGS: 121 13:40:24 -411.085128 36.2505 BFGS: 122 13:40:24 -412.277231 37.0350 BFGS: 123 13:40:24 -413.640558 37.5678 BFGS: 124 13:40:25 -414.824208 38.3190 BFGS: 125 13:40:25 -416.154677 38.4253 BFGS: 126 13:40:26 -417.461609 38.7455 BFGS: 127 13:40:26 -419.154198 38.9845 BFGS: 128 13:40:27 -420.853841 39.2925 BFGS: 129 13:40:27 -422.682174 39.7000 BFGS: 130 13:40:28 -425.860420 40.5381 BFGS: 131 13:40:28 -430.240509 42.3872 BFGS: 132 13:40:28 -434.918437 43.0729 BFGS: 133 13:40:29 -438.836913 42.4808 BFGS: 134 13:40:29 -443.407287 43.1990 BFGS: 135 13:40:30 -446.573678 42.8442 BFGS: 136 13:40:30 -449.038812 42.1537 BFGS: 137 13:40:31 -451.592333 41.8458 BFGS: 138 13:40:31 -454.181849 40.3979 BFGS: 139 13:40:32 -456.552414 39.1986 BFGS: 140 13:40:32 -458.916153 38.0871 BFGS: 141 13:40:33 -461.310227 36.7939 BFGS: 142 13:40:33 -463.693962 35.6603 BFGS: 143 13:40:33 -466.122755 34.4485 BFGS: 144 13:40:34 -468.561413 33.2761 BFGS: 145 13:40:34 -471.026379 32.1186 BFGS: 146 13:40:35 -473.494653 31.0141 BFGS: 147 13:40:35 -475.955233 31.5333 BFGS: 148 13:40:36 -478.406373 32.1071 BFGS: 149 13:40:36 -480.808182 32.7279 BFGS: 150 13:40:37 -483.159574 33.3058 BFGS: 151 13:40:37 -485.423412 34.0647 BFGS: 152 13:40:37 -487.610224 34.5051 BFGS: 153 13:40:38 -489.701730 35.3423 BFGS: 154 13:40:38 -491.755396 35.6988 BFGS: 155 13:40:39 -493.647371 36.2828 BFGS: 156 13:40:39 -495.827283 37.3697 BFGS: 157 13:40:40 -498.012358 38.5817 BFGS: 158 13:40:40 -500.207134 41.1643 BFGS: 159 13:40:40 -503.068824 41.0378 BFGS: 160 13:40:41 -506.065388 39.2127 BFGS: 161 13:40:41 -511.271006 41.0570 BFGS: 162 13:40:41 -516.172221 42.6285 BFGS: 163 13:40:42 -519.635010 42.7896 BFGS: 164 13:40:42 -522.853916 42.3637 BFGS: 165 13:40:43 -526.084180 41.2076 BFGS: 166 13:40:43 -529.320490 39.3819 BFGS: 167 13:40:43 -532.647958 36.9757 BFGS: 168 13:40:44 -536.042194 33.9265 BFGS: 169 13:40:44 -539.511863 30.4754 BFGS: 170 13:40:44 -542.916278 28.9719 BFGS: 171 13:40:45 -546.387037 28.8349 BFGS: 172 13:40:45 -549.804416 28.9390 BFGS: 173 13:40:46 -553.200871 29.7576 BFGS: 174 13:40:46 -556.509939 29.5736 BFGS: 175 13:40:47 -559.749900 28.6476 BFGS: 176 13:40:47 -562.931595 27.2334 BFGS: 177 13:40:47 -566.098806 29.6022 BFGS: 178 13:40:47 -570.230740 32.9186 BFGS: 179 13:40:47 -575.094456 39.8938 BFGS: 180 13:40:47 -580.165184 48.0542 BFGS: 181 13:40:47 -584.682301 56.5017 BFGS: 182 13:40:47 -588.148922 59.3505 BFGS: 183 13:40:47 -591.016123 55.8965 BFGS: 184 13:40:48 -593.538923 53.7862 BFGS: 185 13:40:48 -596.244035 47.3812 BFGS: 186 13:40:49 -598.858494 46.2061 BFGS: 187 13:40:49 -601.459345 42.4199 BFGS: 188 13:40:49 -604.062089 39.9054 BFGS: 189 13:40:50 -606.668305 37.1114 BFGS: 190 13:40:50 -609.296074 34.3731 BFGS: 191 13:40:50 -611.928831 31.5754 BFGS: 192 13:40:50 -614.609247 28.4846 BFGS: 193 13:40:51 -617.276976 25.6563 BFGS: 194 13:40:51 -620.079357 21.7892 BFGS: 195 13:40:52 -622.778072 22.2980 BFGS: 196 13:40:52 -625.522944 23.3049 BFGS: 197 13:40:52 -628.240436 23.8896 BFGS: 198 13:40:52 -630.917359 24.7689 BFGS: 199 13:40:52 -633.643071 25.5084 BFGS: 200 13:40:52 -636.237672 26.3110 BFGS: 201 13:40:53 -638.703884 27.1837 BFGS: 202 13:40:53 -641.052900 27.7888 BFGS: 203 13:40:53 -643.348305 28.6013 BFGS: 204 13:40:53 -645.752818 29.0865 BFGS: 205 13:40:53 -648.131002 28.9935 BFGS: 206 13:40:53 -650.787118 28.8962 BFGS: 207 13:40:53 -653.426092 28.5216 BFGS: 208 13:40:53 -656.270361 27.5935 BFGS: 209 13:40:53 -658.952400 27.1268 BFGS: 210 13:40:53 -661.705457 26.3653 BFGS: 211 13:40:53 -664.377205 25.7695 BFGS: 212 13:40:53 -667.251180 25.1182 BFGS: 213 13:40:53 -669.999291 25.0765 BFGS: 214 13:40:53 -672.815119 24.1798 BFGS: 215 13:40:53 -675.676435 24.9375 BFGS: 216 13:40:53 -678.546216 24.2003 BFGS: 217 13:40:54 -681.453869 23.7433 BFGS: 218 13:40:54 -684.368064 23.3462 BFGS: 219 13:40:54 -686.981361 21.0078 BFGS: 220 13:40:54 -689.483458 22.0757 BFGS: 221 13:40:54 -691.693895 22.4854 BFGS: 222 13:40:54 -693.820976 22.2386 BFGS: 223 13:40:54 -695.865212 23.1300 BFGS: 224 13:40:54 -697.786371 22.9184 BFGS: 225 13:40:54 -699.693325 23.1152 BFGS: 226 13:40:54 -701.525233 23.2914 BFGS: 227 13:40:54 -703.363159 22.9398 BFGS: 228 13:40:54 -705.165641 23.1598 BFGS: 229 13:40:54 -706.993995 22.7849 BFGS: 230 13:40:54 -708.865924 22.6170 BFGS: 231 13:40:54 -710.757357 22.3419 BFGS: 232 13:40:54 -712.753645 21.9990 BFGS: 233 13:40:55 -714.761495 21.5626 BFGS: 234 13:40:55 -716.660221 21.4324 BFGS: 235 13:40:55 -718.686286 21.0170 BFGS: 236 13:40:55 -720.701011 20.5458 BFGS: 237 13:40:55 -722.753539 20.6975 BFGS: 238 13:40:55 -724.848611 20.7962 BFGS: 239 13:40:55 -727.026407 20.8229 BFGS: 240 13:40:55 -729.306216 21.9340 BFGS: 241 13:40:55 -731.444924 23.6599 BFGS: 242 13:40:55 -733.458936 25.0746 BFGS: 243 13:40:55 -734.952936 25.2938 BFGS: 244 13:40:55 -736.247272 25.6826 BFGS: 245 13:40:55 -737.454242 25.6414 BFGS: 246 13:40:56 -738.597581 25.8564 BFGS: 247 13:40:56 -739.666742 25.8556 BFGS: 248 13:40:56 -740.708131 25.9212 BFGS: 249 13:40:56 -741.706088 25.8803 BFGS: 250 13:40:56 -742.682850 25.8599 BFGS: 251 13:40:56 -743.633244 25.7624 BFGS: 252 13:40:56 -744.564957 25.6786 BFGS: 253 13:40:56 -745.482834 25.5297 BFGS: 254 13:40:56 -746.385708 25.3905 BFGS: 255 13:40:56 -747.280452 25.1982 BFGS: 256 13:40:56 -748.162066 25.0128 BFGS: 257 13:40:56 -749.039504 24.7858 BFGS: 258 13:40:56 -749.904291 24.5564 BFGS: 259 13:40:56 -750.764148 24.2964 BFGS: 260 13:40:57 -751.610813 24.0194 BFGS: 261 13:40:57 -752.448028 23.7270 BFGS: 262 13:40:57 -753.267346 23.4111 BFGS: 263 13:40:57 -754.063025 23.0897 BFGS: 264 13:40:57 -754.800603 22.7512 BFGS: 265 13:40:57 -755.897761 22.2397 BFGS: 266 13:40:57 -756.783085 21.8180 BFGS: 267 13:40:57 -757.637787 21.4012 BFGS: 268 13:40:57 -758.483959 20.9890 BFGS: 269 13:40:57 -759.326380 20.5644 BFGS: 270 13:40:57 -760.167052 20.1336 BFGS: 271 13:40:57 -761.007730 19.6941 BFGS: 272 13:40:57 -761.848069 19.2520 BFGS: 273 13:40:57 -762.688757 18.7982 BFGS: 274 13:40:57 -763.528420 18.4411 BFGS: 275 13:40:58 -764.369389 18.4926 BFGS: 276 13:40:58 -765.208649 18.5772 BFGS: 277 13:40:58 -766.049013 18.6997 BFGS: 278 13:40:58 -766.888445 18.8419 BFGS: 279 13:40:58 -767.729491 19.1222 BFGS: 280 13:40:58 -768.569046 19.5409 BFGS: 281 13:40:58 -769.412674 20.1092 BFGS: 282 13:40:58 -770.254777 20.5485 BFGS: 283 13:40:58 -771.101867 21.1605 BFGS: 284 13:40:58 -771.948062 21.6467 BFGS: 285 13:40:58 -772.801779 22.2848 BFGS: 286 13:40:58 -773.657970 22.8350 BFGS: 287 13:40:58 -774.523575 23.4907 BFGS: 288 13:40:59 -775.395541 24.0786 BFGS: 289 13:40:59 -776.278425 24.7206 BFGS: 290 13:40:59 -777.169450 25.3227 BFGS: 291 13:40:59 -778.072129 25.9394 BFGS: 292 13:40:59 -778.984416 26.5268 BFGS: 293 13:40:59 -779.908196 27.1163 BFGS: 294 13:40:59 -780.841906 27.7051 BFGS: 295 13:40:59 -781.782533 28.3047 BFGS: 296 13:40:59 -782.713708 28.9841 BFGS: 297 13:40:59 -783.626400 29.6310 BFGS: 298 13:40:59 -784.485412 30.3617 BFGS: 299 13:40:59 -785.321442 30.9515 BFGS: 300 13:40:59 -786.150545 31.3970 BFGS: 301 13:40:59 -786.989000 31.7036 BFGS: 302 13:41:00 -787.832740 31.9355 BFGS: 303 13:41:00 -788.685695 32.1032 BFGS: 304 13:41:00 -789.543508 32.2626 BFGS: 305 13:41:00 -790.401583 32.4065 BFGS: 306 13:41:01 -791.271272 32.4992 BFGS: 307 13:41:01 -792.154606 32.5671 BFGS: 308 13:41:01 -793.058400 32.5687 BFGS: 309 13:41:01 -793.980037 32.5792 BFGS: 310 13:41:01 -794.921381 32.4901 BFGS: 311 13:41:02 -795.863823 32.5556 BFGS: 312 13:41:02 -796.804674 32.6057 BFGS: 313 13:41:02 -797.770385 32.4742 BFGS: 314 13:41:02 -798.766768 32.1655 BFGS: 315 13:41:02 -799.787154 31.6562 BFGS: 316 13:41:02 -800.816502 31.0276 BFGS: 317 13:41:02 -801.844900 30.3383 BFGS: 318 13:41:02 -802.866331 29.6244 BFGS: 319 13:41:02 -803.881314 28.8936 BFGS: 320 13:41:02 -804.889066 28.4066 BFGS: 321 13:41:02 -805.890247 28.9660 BFGS: 322 13:41:02 -806.884788 29.5024 BFGS: 323 13:41:02 -807.872125 29.9981 BFGS: 324 13:41:02 -808.853367 30.4038 BFGS: 325 13:41:03 -809.831894 30.6816 BFGS: 326 13:41:03 -810.807786 30.7623 BFGS: 327 13:41:03 -811.794849 30.6264 BFGS: 328 13:41:03 -812.788084 30.1820 BFGS: 329 13:41:03 -813.836709 29.5281 BFGS: 330 13:41:03 -814.864893 28.5004 BFGS: 331 13:41:03 -816.044760 27.7815 BFGS: 332 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10.0398 BFGS: 1359 13:43:25 -1304.721682 9.6735 BFGS: 1360 13:43:25 -1304.741356 9.7574 BFGS: 1361 13:43:26 -1304.756379 9.1340 BFGS: 1362 13:43:26 -1304.767879 8.9218 BFGS: 1363 13:43:26 -1304.776936 8.8044 BFGS: 1364 13:43:26 -1304.786246 8.9178 BFGS: 1365 13:43:26 -1304.796377 9.0200 BFGS: 1366 13:43:26 -1304.809496 9.3525 BFGS: 1367 13:43:26 -1304.825468 9.7441 BFGS: 1368 13:43:26 -1304.852187 10.1973 BFGS: 1369 13:43:27 -1304.886372 10.5709 BFGS: 1370 13:43:27 -1304.927271 10.8782 BFGS: 1371 13:43:27 -1304.974186 11.1570 BFGS: 1372 13:43:27 -1305.027406 11.4061 BFGS: 1373 13:43:27 -1305.088453 11.5746 BFGS: 1374 13:43:28 -1305.165738 11.5554 BFGS: 1375 13:43:28 -1305.283307 10.9317 BFGS: 1376 13:43:28 -1305.396459 9.8529 BFGS: 1377 13:43:28 -1305.516791 9.1643 BFGS: 1378 13:43:28 -1305.558653 9.0081 BFGS: 1379 13:43:28 -1305.604711 8.7670 BFGS: 1380 13:43:28 -1305.635587 8.9088 BFGS: 1381 13:43:28 -1305.659487 8.6799 BFGS: 1382 13:43:28 -1305.680855 9.1243 BFGS: 1383 13:43:28 -1305.693504 9.0271 BFGS: 1384 13:43:28 -1305.701732 9.1113 BFGS: 1385 13:43:29 -1305.708094 9.0484 BFGS: 1386 13:43:29 -1305.713709 9.0534 BFGS: 1387 13:43:29 -1305.721854 8.9755 BFGS: 1388 13:43:29 -1305.735897 8.9393 BFGS: 1389 13:43:29 -1305.755338 8.8656 BFGS: 1390 13:43:29 -1305.778548 8.8707 BFGS: 1391 13:43:30 -1305.802040 8.8431 BFGS: 1392 13:43:30 -1305.823989 8.8510 BFGS: 1393 13:43:30 -1305.845973 8.8171 BFGS: 1394 13:43:30 -1305.868666 8.6060 BFGS: 1395 13:43:30 -1305.887439 8.4094 BFGS: 1396 13:43:30 -1305.900624 8.1641 BFGS: 1397 13:43:30 -1305.909153 7.8983 BFGS: 1398 13:43:30 -1305.914397 7.7995 BFGS: 1399 13:43:30 -1305.917854 7.7684 BFGS: 1400 13:43:30 -1305.920209 7.8330 BFGS: 1401 13:43:30 -1305.921961 7.8810 BFGS: 1402 13:43:31 -1305.923241 7.9416 BFGS: 1403 13:43:31 -1305.924210 7.9824 BFGS: 1404 13:43:31 -1305.924928 7.9867 BFGS: 1405 13:43:31 -1305.925471 7.9870 BFGS: 1406 13:43:31 -1305.925869 7.9643 BFGS: 1407 13:43:31 -1305.926129 7.9583 BFGS: 1408 13:43:31 -1305.926315 7.9527 BFGS: 1409 13:43:31 -1305.926429 7.9610 BFGS: 1410 13:43:31 -1305.926515 7.9718 BFGS: 1411 13:43:32 -1305.926563 7.9822 BFGS: 1412 13:43:32 -1305.926597 7.9898 BFGS: 1413 13:43:32 -1305.926615 7.9933 BFGS: 1414 13:43:32 -1305.926630 7.9947 BFGS: 1415 13:43:32 -1305.926639 7.9950 BFGS: 1416 13:43:33 -1305.926647 7.9945 BFGS: 1417 13:43:33 -1305.926651 7.9947 BFGS: 1418 13:43:33 -1305.926654 7.9949 BFGS: 1419 13:43:33 -1305.926656 7.9955 BFGS: 1420 13:43:33 -1305.926657 7.9962 BFGS: 1421 13:43:34 -1305.926657 7.9964 BFGS: 1422 13:43:34 -1305.926658 7.9964 BFGS: 1423 13:43:34 -1305.926658 7.9963 BFGS: 1424 13:43:34 -1305.926658 7.9960 BFGS: 1425 13:43:34 -1305.926659 7.9958 BFGS: 1426 13:43:34 -1305.926660 7.9955 BFGS: 1427 13:43:35 -1305.926662 7.9954 BFGS: 1428 13:43:35 -1305.926669 7.9954 BFGS: 1429 13:43:35 -1305.926685 7.9959 BFGS: 1430 13:43:35 -1305.926726 7.9971 BFGS: 1431 13:43:35 -1305.926828 7.9999 BFGS: 1432 13:43:35 -1305.927084 8.0053 BFGS: 1433 13:43:36 -1305.927726 8.0155 BFGS: 1434 13:43:36 -1305.929335 8.0337 BFGS: 1435 13:43:36 -1305.933381 8.0668 BFGS: 1436 13:43:36 -1305.943557 8.1245 BFGS: 1437 13:43:36 -1305.969028 8.2395 BFGS: 1438 13:43:37 -1306.033236 8.4620 BFGS: 1439 13:43:37 -1306.194041 8.9064 BFGS: 1440 13:43:37 -1306.512446 9.5248 BFGS: 1441 13:43:37 -1306.895969 9.9211 BFGS: 1442 13:43:37 -1307.341185 10.0841 BFGS: 1443 13:43:38 -1307.840702 10.0192 BFGS: 1444 13:43:38 -1308.384461 9.7317 BFGS: 1445 13:43:38 -1308.960632 9.2123 BFGS: 1446 13:43:38 -1309.551395 8.4651 BFGS: 1447 13:43:38 -1310.128178 7.4686 BFGS: 1448 13:43:38 -1310.682406 6.1680 BFGS: 1449 13:43:39 -1311.136035 4.6731 BFGS: 1450 13:43:39 -1311.448303 3.3501 BFGS: 1451 13:43:39 -1311.588304 3.5854 BFGS: 1452 13:43:39 -1311.608214 3.6367 BFGS: 1453 13:43:39 -1311.618192 3.9438 BFGS: 1454 13:43:39 -1311.625561 3.7385 BFGS: 1455 13:43:40 -1311.631504 3.4703 BFGS: 1456 13:43:40 -1311.632835 3.5103 BFGS: 1457 13:43:40 -1311.635930 3.6929 BFGS: 1458 13:43:40 -1311.637196 3.8315 BFGS: 1459 13:43:40 -1311.640341 4.1252 BFGS: 1460 13:43:41 -1311.645162 4.3897 BFGS: 1461 13:43:41 -1311.657788 4.7430 BFGS: 1462 13:43:41 -1311.686429 5.0763 BFGS: 1463 13:43:41 -1311.750699 5.1620 BFGS: 1464 13:43:41 -1311.868390 4.6101 BFGS: 1465 13:43:41 -1312.009492 3.9064 BFGS: 1466 13:43:42 -1312.142987 3.2603 BFGS: 1467 13:43:42 -1312.240338 2.1506 BFGS: 1468 13:43:42 -1312.255216 1.8605 BFGS: 1469 13:43:42 -1312.259802 1.8341 BFGS: 1470 13:43:42 -1312.261333 1.8260 BFGS: 1471 13:43:42 -1312.262306 1.8614 BFGS: 1472 13:43:43 -1312.262700 1.8989 BFGS: 1473 13:43:43 -1312.263044 1.9502 BFGS: 1474 13:43:43 -1312.263091 1.9486 BFGS: 1475 13:43:43 -1312.263172 1.9615 BFGS: 1476 13:43:43 -1312.263271 1.9705 BFGS: 1477 13:43:44 -1312.263525 1.9807 BFGS: 1478 13:43:44 -1312.264179 1.9931 BFGS: 1479 13:43:44 -1312.265838 2.0062 BFGS: 1480 13:43:44 -1312.270112 2.0161 BFGS: 1481 13:43:44 -1312.280836 2.0118 BFGS: 1482 13:43:45 -1312.306147 1.9839 BFGS: 1483 13:43:45 -1312.358197 2.3566 BFGS: 1484 13:43:45 -1312.418749 2.2789 BFGS: 1485 13:43:45 -1312.482133 1.6871 BFGS: 1486 13:43:45 -1312.522610 0.8880 BFGS: 1487 13:43:45 -1312.526004 0.6941 BFGS: 1488 13:43:46 -1312.526556 0.6465 BFGS: 1489 13:43:46 -1312.526572 0.6478 BFGS: 1490 13:43:46 -1312.526583 0.6496 BFGS: 1491 13:43:46 -1312.526588 0.6492 BFGS: 1492 13:43:46 -1312.526591 0.6486 BFGS: 1493 13:43:46 -1312.526592 0.6480 BFGS: 1494 13:43:46 -1312.526593 0.6470 BFGS: 1495 13:43:46 -1312.526593 0.6466 BFGS: 1496 13:43:46 -1312.526596 0.6452 BFGS: 1497 13:43:46 -1312.526602 0.6432 BFGS: 1498 13:43:46 -1312.526618 0.6399 BFGS: 1499 13:43:47 -1312.526658 0.6348 BFGS: 1500 13:43:47 -1312.526763 0.6266 BFGS: 1501 13:43:47 -1312.527036 0.6503 BFGS: 1502 13:43:47 -1312.527745 0.6932 BFGS: 1503 13:43:47 -1312.529591 0.7568 BFGS: 1504 13:43:47 -1312.534334 0.8588 BFGS: 1505 13:43:47 -1312.545804 1.1249 BFGS: 1506 13:43:47 -1312.563113 1.3827 BFGS: 1507 13:43:48 -1312.581749 1.5077 BFGS: 1508 13:43:48 -1312.601497 1.5581 BFGS: 1509 13:43:48 -1312.621325 1.5684 BFGS: 1510 13:43:48 -1312.641574 1.5565 BFGS: 1511 13:43:48 -1312.661653 1.5951 BFGS: 1512 13:43:48 -1312.681482 1.6360 BFGS: 1513 13:43:48 -1312.701061 1.6748 BFGS: 1514 13:43:49 -1312.720288 1.7144 BFGS: 1515 13:43:49 -1312.739141 1.7876 BFGS: 1516 13:43:49 -1312.757894 1.8833 BFGS: 1517 13:43:49 -1312.776758 1.9761 BFGS: 1518 13:43:49 -1312.795973 2.0647 BFGS: 1519 13:43:50 -1312.815714 2.1434 BFGS: 1520 13:43:50 -1312.835860 2.2295 BFGS: 1521 13:43:50 -1312.856240 2.3091 BFGS: 1522 13:43:50 -1312.877064 2.3895 BFGS: 1523 13:43:50 -1312.898140 2.4648 BFGS: 1524 13:43:51 -1312.919602 2.5422 BFGS: 1525 13:43:51 -1312.941037 2.6165 BFGS: 1526 13:43:51 -1312.962458 2.6929 BFGS: 1527 13:43:51 -1312.983847 2.7661 BFGS: 1528 13:43:51 -1313.005360 2.8325 BFGS: 1529 13:43:51 -1313.026577 2.8970 BFGS: 1530 13:43:52 -1313.047838 2.9517 BFGS: 1531 13:43:52 -1313.068354 3.0010 BFGS: 1532 13:43:52 -1313.088470 3.0376 BFGS: 1533 13:43:52 -1313.107405 3.0665 BFGS: 1534 13:43:52 -1313.125169 3.0791 BFGS: 1535 13:43:53 -1313.141413 3.0791 BFGS: 1536 13:43:53 -1313.156025 3.0605 BFGS: 1537 13:43:53 -1313.168852 3.0321 BFGS: 1538 13:43:53 -1313.179852 2.9938 BFGS: 1539 13:43:53 -1313.189199 2.9498 BFGS: 1540 13:43:53 -1313.197336 2.9002 BFGS: 1541 13:43:54 -1313.204296 3.0544 BFGS: 1542 13:43:54 -1313.210752 3.1615 BFGS: 1543 13:43:54 -1313.216881 3.3838 BFGS: 1544 13:43:54 -1313.221946 3.3828 BFGS: 1545 13:43:54 -1313.226972 3.5581 BFGS: 1546 13:43:55 -1313.229400 3.4295 BFGS: 1547 13:43:55 -1313.231917 3.3185 BFGS: 1548 13:43:55 -1313.232394 3.2868 BFGS: 1549 13:43:55 -1313.232863 3.2942 BFGS: 1550 13:43:55 -1313.233124 3.3251 BFGS: 1551 13:43:56 -1313.233641 3.3852 BFGS: 1552 13:43:56 -1313.234650 3.4603 BFGS: 1553 13:43:56 -1313.237055 3.5773 BFGS: 1554 13:43:56 -1313.242575 3.7263 BFGS: 1555 13:43:56 -1313.256043 3.9259 BFGS: 1556 13:43:57 -1313.289016 4.1948 BFGS: 1557 13:43:57 -1313.368857 4.4660 BFGS: 1558 13:43:57 -1313.466815 4.6149 BFGS: 1559 13:43:57 -1313.586994 4.6460 BFGS: 1560 13:43:57 -1313.729133 4.6277 BFGS: 1561 13:43:57 -1313.900269 4.5216 BFGS: 1562 13:43:57 -1314.099225 4.3498 BFGS: 1563 13:43:57 -1314.316036 4.0895 BFGS: 1564 13:43:57 -1314.564065 3.7172 BFGS: 1565 13:43:58 -1314.789159 3.3016 BFGS: 1566 13:43:58 -1315.034606 2.8645 BFGS: 1567 13:43:58 -1315.164635 2.4685 BFGS: 1568 13:43:58 -1315.311286 1.9797 BFGS: 1569 13:43:58 -1315.377091 1.5379 BFGS: 1570 13:43:58 -1315.444457 0.7423 BFGS: 1571 13:43:58 -1315.456433 0.4731 BFGS: 1572 13:43:59 -1315.457995 0.4377 BFGS: 1573 13:43:59 -1315.459117 0.4957 BFGS: 1574 13:43:59 -1315.459199 0.4912 BFGS: 1575 13:43:59 -1315.459243 0.4882 BFGS: 1576 13:43:59 -1315.459269 0.4895 BFGS: 1577 13:44:00 -1315.459276 0.4924 BFGS: 1578 13:44:00 -1315.459281 0.5002 BFGS: 1579 13:44:00 -1315.459282 0.5008 BFGS: 1580 13:44:00 -1315.459283 0.5023 BFGS: 1581 13:44:00 -1315.459283 0.5030 BFGS: 1582 13:44:00 -1315.459283 0.5038 BFGS: 1583 13:44:01 -1315.459284 0.5046 BFGS: 1584 13:44:01 -1315.459285 0.5055 BFGS: 1585 13:44:01 -1315.459288 0.5068 BFGS: 1586 13:44:01 -1315.459295 0.5086 BFGS: 1587 13:44:01 -1315.459314 0.5110 BFGS: 1588 13:44:02 -1315.459362 0.5141 BFGS: 1589 13:44:02 -1315.459486 0.5176 BFGS: 1590 13:44:02 -1315.459801 0.5184 BFGS: 1591 13:44:02 -1315.460577 0.5094 BFGS: 1592 13:44:02 -1315.462292 0.4690 BFGS: 1593 13:44:02 -1315.465403 0.3919 BFGS: 1594 13:44:03 -1315.468913 0.3208 BFGS: 1595 13:44:03 -1315.470921 0.0994 BFGS: 1596 13:44:03 -1315.471308 0.0425 BFGS: 1597 13:44:03 -1315.471334 0.0153 BFGS: 1598 13:44:03 -1315.471336 0.0036 BFGS: 1599 13:44:04 -1315.471337 0.0016 BFGS: 1600 13:44:04 -1315.471337 0.0006 BFGS: 1601 13:44:04 -1315.471337 0.0002 BFGS: 1602 13:44:04 -1315.471337 0.0001 BFGS: 1603 13:44:04 -1315.471337 0.0000 BFGS: 1604 13:44:04 -1315.471337 0.0000 BFGS: 1605 13:44:04 -1315.471337 0.0000 BFGS: 1606 13:44:04 -1315.471337 0.0000 BFGS: 1607 13:44:05 -1315.471337 0.0000 BFGS: 1608 13:44:05 -1315.471337 0.0000 BFGS: 1609 13:44:05 -1315.471337 0.0000 BFGS: 1610 13:44:05 -1315.471337 0.0000 BFGS: 1611 13:44:05 -1315.471337 0.0000 BFGS: 1612 13:44:05 -1315.471337 0.0000 BFGS: 1613 13:44:06 -1315.471337 0.0000 BFGS: 1614 13:44:06 -1315.471337 0.0000 BFGS: 1615 13:44:06 -1315.471337 0.0000 BFGS: 1616 13:44:06 -1315.471337 0.0000 Minimization converged after 1616 steps. Maximum force component: 6.863753020428746e-09 eV/Angstrom Maximum stress component: 7.359673576327631e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[0.97683075 0.98060133 0.97854887] [0.02316925 0.48060133 0.02145113] [0.94588631 0.04208487 0.83437937] [0.05411369 0.54208487 0.16562063] [0.59882426 0.09259482 0.87975644] [0.40117574 0.59259482 0.12024356] [0.56724864 0.04553892 0.95186319] [0.43275136 0.54553892 0.04813681] [0.50433452 0.09682567 0.82019931] [0.49566548 0.59682567 0.17980069] [0.97918462 0.83450609 0.87818317] [0.02081538 0.33450609 0.12181683] [0.95346458 0.01761572 0.90811074] [0.04653542 0.51761572 0.09188926] [0.52297788 0.18735395 0.76995228] [0.47702212 0.68735395 0.23004772] [0.12154991 0.99440621 0.84234714] [0.87845009 0.49440621 0.15765286] [0.05376784 0.92207618 0.90710435] [0.94623216 0.42207618 0.09289565] [0.94583265 0.9358742 0.85496763] [0.05416735 0.4358742 0.14503237] [0.76613339 0.04469567 0.89673272] [0.23386661 0.54469567 0.10326728] [0.64425581 0.75369918 0.49218366] [0.35574419 0.25369918 0.50781634] [0.84398909 0.55374398 0.78566578] [0.15601091 0.05374398 0.21433422] [0.4311203 0.24266811 0.89429652] [0.5688797 0.74266811 0.10570348] [0.67559253 0.93810679 0.82296051] [0.32440747 0.43810679 0.17703949] [0.289078 0.02342459 0.92283476] [0.710922 0.52342459 0.07716524] [0.28693752 0.39979772 0.02806496] [0.71306248 0.89979772 0.97193504] [0.81840725 0.15763219 0.77644876] [0.18159275 0.65763219 0.22355124] [0.55345295 0.03403681 0.70236794] [0.44654705 0.53403681 0.29763206] [0.09140946 0.97222842 0.72030338] [0.90859054 0.47222842 0.27969662] [0.20612316 0.152001 0.80068697] [0.79387684 0.652001 0.19931303] [0.30347887 0.85585106 0.80367009] [0.69652113 0.35585106 0.19632991] [0.8328744 0.23333246 0.99540125] [0.1671256 0.73333246 0.00459875]] cellpar = Cell([[3.0022294915172676, -5.33649525152704e-17, 0.3483245625922534], [-5.869585776393932e-17, 5.4816413244826885, -1.6450657859809316e-17], [1.7776370062282902, -5.328679183328065e-17, 7.7520591562248065]]) forces = [[-8.77771198e-10 4.88348664e-10 1.16419935e-09] [ 8.77771198e-10 4.88348664e-10 -1.16419935e-09] [ 1.01037701e-09 -3.43370576e-10 -2.88565619e-09] [-1.01037701e-09 -3.43370576e-10 2.88565619e-09] [-5.78477567e-10 -2.19075977e-10 7.99462042e-10] [ 5.78477567e-10 -2.19075977e-10 -7.99462042e-10] [-2.82928285e-09 8.41023533e-11 3.58144102e-09] [ 2.82928285e-09 8.41023533e-11 -3.58144102e-09] [-3.88164779e-10 7.12693611e-10 3.40963255e-10] [ 3.88164779e-10 7.12693611e-10 -3.40963255e-10] [ 4.22615225e-10 -1.62926338e-09 -1.97783964e-09] [-4.22615225e-10 -1.62926338e-09 1.97783964e-09] [ 3.28221038e-09 -1.15852350e-10 -1.62795281e-09] [-3.28221038e-09 -1.15852350e-10 1.62795281e-09] [-3.45294689e-10 -2.00858946e-09 2.20106693e-09] [ 3.45294689e-10 -2.00858946e-09 -2.20106693e-09] [-6.52701894e-09 4.03199487e-09 4.51190835e-09] [ 6.52701894e-09 4.03199487e-09 -4.51190835e-09] [-4.94264742e-09 -1.37461868e-09 1.32819567e-09] [ 4.94264742e-09 -1.37461868e-09 -1.32819567e-09] [ 2.48123577e-09 -2.87131328e-10 -2.88449071e-10] [-2.48123577e-09 -2.87131328e-10 2.88449071e-10] [-2.03068676e-09 9.80865538e-10 3.21289518e-10] [ 2.03068676e-09 9.80865538e-10 -3.21289518e-10] [-2.64428069e-10 -1.13337729e-09 7.62877542e-10] [ 2.64428069e-10 -1.13337729e-09 -7.62877542e-10] [-7.83470153e-10 1.49923381e-09 -1.94114271e-10] [ 7.83470153e-10 1.49923381e-09 1.94114271e-10] [-2.09380894e-09 -2.71484763e-10 -8.13826802e-10] [ 2.09380894e-09 -2.71484763e-10 8.13826802e-10] [ 4.61627601e-09 2.30333572e-10 -3.06879100e-09] [-4.61627601e-09 2.30333572e-10 3.06879100e-09] [ 6.40713570e-09 9.59152142e-10 -1.71334040e-09] [-6.40713570e-09 9.59152142e-10 1.71334040e-09] [-3.53991946e-09 -1.60620573e-09 4.41737102e-10] [ 3.53991946e-09 -1.60620573e-09 -4.41737102e-10] [ 6.86375302e-09 -1.30706491e-09 -3.41012429e-09] [-6.86375302e-09 -1.30706491e-09 3.41012429e-09] [ 2.58089254e-10 6.65083374e-09 -1.18030921e-09] [-2.58089254e-10 6.65083374e-09 1.18030921e-09] [-9.94330622e-10 2.45040886e-10 3.11385813e-10] [ 9.94330622e-10 2.45040886e-10 -3.11385813e-10] [-3.82405159e-09 -1.85174792e-09 -4.46417133e-10] [ 3.82405159e-09 -1.85174792e-09 4.46417133e-10] [-4.34702010e-09 -5.11448224e-09 2.89324906e-09] [ 4.34702010e-09 -5.11448224e-09 -2.89324906e-09] [ 1.52391591e-09 1.37966607e-09 -2.26299491e-09] [-1.52391591e-09 1.37966607e-09 2.26299491e-09]] stress = [-6.63921158e-11 -7.35967358e-11 -1.89501403e-12 -4.61792098e-28 -1.50520919e-11 1.46876452e-27] energy per atom = -27.405652848022978 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0