element(s): ['C', 'Si'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0939', '14.727528', '0.097173129', '0.20828436', '0.31939456', '0.43050707', '0.54161674', '0.65272563', '0.76389665', '0.98607212', '0.94439838', '0.722225', '0.61108751', '0.49997312', '0.38885955', '0.27774817', '0.16663876', '0.055529197', '0.87509158', '0.041760924', '0.26398337', '0.48620572', '0.70842417', '0.22220372', '0.44442599', '0.99998379', '0.66665165', '0.83331663', '0.59731516', '0.81940175', '0.37509487', '0.15287279', '0.93056624', '0.11109456', '0.33331393', '0.55554072', '0.77773395', '0.88888856'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.09717313] [0. 0. 0.20828436] [0. 0. 0.31939456] [0. 0. 0.43050707] [0. 0. 0.54161674] [0. 0. 0.65272563] [0. 0. 0.76389665] [0. 0. 0.98607212] [0.33333333 0.66666667 0.87509158] [0.33333333 0.66666667 0.04176092] [0.33333333 0.66666667 0.26398337] [0.33333333 0.66666667 0.48620572] [0.33333333 0.66666667 0.70842417] [0.66666667 0.33333333 0.59731516] [0.66666667 0.33333333 0.81940175] [0.66666667 0.33333333 0.37509487] [0.66666667 0.33333333 0.15287279] [0.66666667 0.33333333 0.93056624] [0. 0. 0.94439838] [0. 0. 0.722225 ] [0. 0. 0.61108751] [0. 0. 0.49997312] [0. 0. 0.38885955] [0. 0. 0.27774817] [0. 0. 0.16663876] [0. 0. 0.0555292 ] [0.33333333 0.66666667 0.22220372] [0.33333333 0.66666667 0.44442599] [0.33333333 0.66666667 0.99998379] [0.33333333 0.66666667 0.66665165] [0.33333333 0.66666667 0.83331663] [0.66666667 0.33333333 0.11109456] [0.66666667 0.33333333 0.33331393] [0.66666667 0.33333333 0.55554072] [0.66666667 0.33333333 0.77773395] [0.66666667 0.33333333 0.88888856]] spacegroup = 156 cell = [[3.0939, 0, 0], [-1.54695, 2.6793959967687, 0], [0, 0, 45.5655]] ========================================= Step Time Energy fmax BFGS: 0 12:47:46 -485.016903 12.200725 BFGS: 1 12:47:46 -486.755736 11.901914 BFGS: 2 12:47:47 -488.491556 11.794646 BFGS: 3 12:47:47 -490.190083 11.606306 BFGS: 4 12:47:47 -491.872515 11.462301 BFGS: 5 12:47:48 -493.521243 11.270857 BFGS: 6 12:47:49 -495.148519 11.106114 BFGS: 7 12:47:49 -496.743523 10.931422 BFGS: 8 12:47:49 -498.307180 10.768061 BFGS: 9 12:47:50 -499.835420 10.555681 BFGS: 10 12:47:51 -501.335033 10.353698 BFGS: 11 12:47:51 -502.801453 10.143040 BFGS: 12 12:47:52 -504.232684 9.908891 BFGS: 13 12:47:52 -505.632019 9.690770 BFGS: 14 12:47:52 -506.992519 9.445515 BFGS: 15 12:47:53 -508.316555 9.196251 BFGS: 16 12:47:53 -509.603542 8.953234 BFGS: 17 12:47:54 -510.847609 8.674088 BFGS: 18 12:47:54 -512.053352 8.413851 BFGS: 19 12:47:55 -513.215823 8.135778 BFGS: 20 12:47:55 -514.333314 7.828473 BFGS: 21 12:47:55 -515.408927 7.553071 BFGS: 22 12:47:56 -516.435563 7.237321 BFGS: 23 12:47:56 -517.415281 6.902959 BFGS: 24 12:47:57 -518.348891 6.609551 BFGS: 25 12:47:57 -519.228349 6.257801 BFGS: 26 12:47:58 -520.062919 5.914262 BFGS: 27 12:47:58 -520.855126 5.608265 BFGS: 28 12:47:58 -521.587637 5.202508 BFGS: 29 12:47:58 -522.267092 4.818030 BFGS: 30 12:47:58 -522.893117 4.499525 BFGS: 31 12:47:58 -523.455361 4.060306 BFGS: 32 12:47:58 -523.961558 3.644662 BFGS: 33 12:47:58 -524.415154 3.314351 BFGS: 34 12:47:58 -524.801057 2.845050 BFGS: 35 12:47:58 -525.120876 2.411198 BFGS: 36 12:47:58 -525.387407 2.043695 BFGS: 37 12:47:58 -525.590433 1.600477 BFGS: 38 12:47:58 -525.726292 1.110025 BFGS: 39 12:47:58 -525.814434 0.705777 BFGS: 40 12:47:58 -525.822900 1.418181 BFGS: 41 12:47:58 -525.812960 1.694392 BFGS: 42 12:47:58 -525.844231 0.647200 BFGS: 43 12:47:59 -525.841791 0.896474 BFGS: 44 12:47:59 -525.846694 0.934964 BFGS: 45 12:47:59 -525.854695 0.712200 BFGS: 46 12:47:59 -525.852514 0.969585 BFGS: 47 12:47:59 -525.873534 0.510303 BFGS: 48 12:47:59 -525.899326 0.838588 BFGS: 49 12:47:59 -525.936419 1.394583 BFGS: 50 12:47:59 -525.972946 2.026377 BFGS: 51 12:47:59 -526.005847 2.570968 BFGS: 52 12:47:59 -526.041546 3.799355 BFGS: 53 12:47:59 -526.077238 4.088722 BFGS: 54 12:47:59 -526.112756 4.726007 BFGS: 55 12:47:59 -526.150472 5.142693 BFGS: 56 12:47:59 -526.189632 5.658345 BFGS: 57 12:47:59 -526.243670 6.035081 BFGS: 58 12:47:59 -526.290170 6.809029 BFGS: 59 12:48:00 -526.399544 6.598157 BFGS: 60 12:48:00 -526.530761 6.970561 BFGS: 61 12:48:00 -526.692903 6.455618 BFGS: 62 12:48:00 -526.855253 6.604742 BFGS: 63 12:48:00 -527.041600 6.504042 BFGS: 64 12:48:00 -527.249511 6.333986 BFGS: 65 12:48:01 -527.478284 6.051291 BFGS: 66 12:48:01 -527.726159 5.751298 BFGS: 67 12:48:01 -527.991600 5.304960 BFGS: 68 12:48:01 -528.271208 4.990396 BFGS: 69 12:48:02 -528.553202 4.553987 BFGS: 70 12:48:02 -528.848367 4.003890 BFGS: 71 12:48:02 -529.145926 3.757273 BFGS: 72 12:48:02 -529.446468 3.885497 BFGS: 73 12:48:03 -529.747731 4.013857 BFGS: 74 12:48:03 -530.049411 4.139923 BFGS: 75 12:48:03 -530.352600 4.265020 BFGS: 76 12:48:03 -530.669076 4.420207 BFGS: 77 12:48:04 -530.967945 4.534958 BFGS: 78 12:48:04 -531.285469 4.698485 BFGS: 79 12:48:04 -531.580817 4.804824 BFGS: 80 12:48:04 -531.934275 5.054857 BFGS: 81 12:48:04 -532.290028 5.304027 BFGS: 82 12:48:04 -532.648481 5.558382 BFGS: 83 12:48:05 -533.010906 5.820010 BFGS: 84 12:48:05 -533.378450 6.090689 BFGS: 85 12:48:05 -533.752234 6.375605 BFGS: 86 12:48:05 -534.132647 6.666494 BFGS: 87 12:48:05 -534.523168 6.971330 BFGS: 88 12:48:05 -534.925059 7.293877 BFGS: 89 12:48:05 -535.341525 7.640938 BFGS: 90 12:48:05 -535.776376 8.006193 BFGS: 91 12:48:06 -536.238651 8.404154 BFGS: 92 12:48:06 -536.738651 8.842628 BFGS: 93 12:48:06 -537.297487 9.335797 BFGS: 94 12:48:06 -537.946628 9.896225 BFGS: 95 12:48:07 -538.725511 10.516004 BFGS: 96 12:48:07 -539.665046 11.143572 BFGS: 97 12:48:07 -540.751837 11.711899 BFGS: 98 12:48:07 -541.766886 12.056267 BFGS: 99 12:48:07 -542.394809 12.124660 BFGS: 100 12:48:07 -542.861837 12.178495 BFGS: 101 12:48:07 -543.310265 12.246276 BFGS: 102 12:48:07 -543.758193 12.301562 BFGS: 103 12:48:07 -544.206044 12.345927 BFGS: 104 12:48:07 -544.652256 12.372034 BFGS: 105 12:48:07 -545.096971 12.417835 BFGS: 106 12:48:07 -545.539412 12.888401 BFGS: 107 12:48:07 -545.979238 13.377718 BFGS: 108 12:48:07 -546.415895 14.534963 BFGS: 109 12:48:07 -546.849212 16.119691 BFGS: 110 12:48:07 -547.280223 17.745870 BFGS: 111 12:48:07 -547.709243 19.411427 BFGS: 112 12:48:07 -548.137080 21.116884 BFGS: 113 12:48:07 -548.563591 22.863359 BFGS: 114 12:48:08 -548.989805 24.650584 BFGS: 115 12:48:08 -549.414971 26.462682 BFGS: 116 12:48:08 -549.838442 28.293315 BFGS: 117 12:48:08 -550.260932 30.129135 BFGS: 118 12:48:08 -550.681511 31.964649 BFGS: 119 12:48:08 -551.100169 33.794240 BFGS: 120 12:48:08 -551.517171 35.611714 BFGS: 121 12:48:09 -551.932776 37.430080 BFGS: 122 12:48:09 -552.347672 39.261713 BFGS: 123 12:48:09 -552.761714 41.137605 BFGS: 124 12:48:09 -553.175669 43.033444 BFGS: 125 12:48:10 -553.588858 44.960539 BFGS: 126 12:48:10 -554.001368 46.903643 BFGS: 127 12:48:10 -554.412819 48.876042 BFGS: 128 12:48:10 -554.823914 50.850876 BFGS: 129 12:48:11 -555.233482 52.845021 BFGS: 130 12:48:11 -555.642767 54.830849 BFGS: 131 12:48:11 -556.050775 56.831892 BFGS: 132 12:48:11 -556.458218 58.814725 BFGS: 133 12:48:11 -556.864812 60.813817 BFGS: 134 12:48:11 -557.271196 62.794467 BFGS: 135 12:48:12 -557.677197 64.803295 BFGS: 136 12:48:12 -558.083283 66.805798 BFGS: 137 12:48:12 -558.488583 68.847984 BFGS: 138 12:48:12 -558.894679 70.893192 BFGS: 139 12:48:12 -559.300655 72.995019 BFGS: 140 12:48:12 -559.706714 75.082159 BFGS: 141 12:48:12 -560.113652 77.235986 BFGS: 142 12:48:12 -560.520062 79.424146 BFGS: 143 12:48:12 -560.924502 81.664262 BFGS: 144 12:48:12 -561.327893 83.931827 BFGS: 145 12:48:12 -561.730093 86.267440 BFGS: 146 12:48:12 -562.130962 88.598070 BFGS: 147 12:48:12 -562.530730 91.000113 BFGS: 148 12:48:12 -562.928837 93.383683 BFGS: 149 12:48:12 -563.326324 95.857757 BFGS: 150 12:48:12 -563.722457 98.279268 BFGS: 151 12:48:12 -564.119213 100.828245 BFGS: 152 12:48:12 -564.515534 103.277611 BFGS: 153 12:48:12 -564.913492 105.891557 BFGS: 154 12:48:12 -565.312393 108.379756 BFGS: 155 12:48:13 -565.714285 111.062433 BFGS: 156 12:48:13 -566.118105 113.619217 BFGS: 157 12:48:13 -566.525307 116.340205 BFGS: 158 12:48:13 -566.934138 118.982400 BFGS: 159 12:48:13 -567.345948 121.748439 BFGS: 160 12:48:13 -567.759507 124.460103 BFGS: 161 12:48:14 -568.175615 127.282257 BFGS: 162 12:48:14 -568.592728 130.055703 BFGS: 163 12:48:14 -569.012454 132.904616 BFGS: 164 12:48:14 -569.432010 135.696438 BFGS: 165 12:48:14 -569.852910 138.573665 BFGS: 166 12:48:14 -570.273330 141.348205 BFGS: 167 12:48:14 -570.694631 144.204420 BFGS: 168 12:48:14 -571.114800 146.936426 BFGS: 169 12:48:14 -571.535923 149.788772 BFGS: 170 12:48:14 -571.955541 152.403830 BFGS: 171 12:48:14 -572.376741 155.262928 BFGS: 172 12:48:14 -572.796767 157.707586 BFGS: 173 12:48:14 -573.218655 160.618214 BFGS: 174 12:48:14 -573.638189 162.838097 BFGS: 175 12:48:14 -574.060846 165.774668 BFGS: 176 12:48:15 -574.482424 167.877531 BFGS: 177 12:48:15 -574.905840 170.610792 BFGS: 178 12:48:15 -575.331201 172.785716 BFGS: 179 12:48:15 -575.758851 175.238945 BFGS: 180 12:48:15 -576.190361 177.516328 BFGS: 181 12:48:15 -576.623909 179.754959 BFGS: 182 12:48:15 -577.063537 182.089780 BFGS: 183 12:48:15 -577.504765 184.202435 BFGS: 184 12:48:15 -577.952811 186.568186 BFGS: 185 12:48:15 -578.403327 188.617807 BFGS: 186 12:48:16 -578.860481 190.969420 BFGS: 187 12:48:16 -579.321633 193.004884 BFGS: 188 12:48:16 -579.787898 195.317517 BFGS: 189 12:48:17 -580.258161 197.373969 BFGS: 190 12:48:17 -580.730734 199.640710 BFGS: 191 12:48:17 -581.211351 201.728855 BFGS: 192 12:48:17 -581.689253 203.912303 BFGS: 193 12:48:17 -582.177872 206.052315 BFGS: 194 12:48:17 -582.662928 208.137540 BFGS: 195 12:48:17 -583.160189 210.328342 BFGS: 196 12:48:17 -583.656585 212.330446 BFGS: 197 12:48:17 -584.166889 214.507148 BFGS: 198 12:48:17 -584.678335 216.503003 BFGS: 199 12:48:17 -585.205407 218.625537 BFGS: 200 12:48:17 -585.735590 220.684157 BFGS: 201 12:48:17 -586.283399 222.704936 BFGS: 202 12:48:17 -586.833517 224.896024 BFGS: 203 12:48:17 -587.401448 226.772227 BFGS: 204 12:48:18 -587.972109 229.113353 BFGS: 205 12:48:18 -588.558927 230.887477 BFGS: 206 12:48:18 -589.151340 233.305649 BFGS: 207 12:48:18 -589.756328 235.087968 BFGS: 208 12:48:18 -590.369389 237.525373 BFGS: 209 12:48:18 -590.994860 239.328312 BFGS: 210 12:48:18 -591.630521 241.762047 BFGS: 211 12:48:18 -592.277525 243.569807 BFGS: 212 12:48:18 -592.936631 245.987464 BFGS: 213 12:48:18 -593.608438 247.789394 BFGS: 214 12:48:18 -594.295577 250.212291 BFGS: 215 12:48:18 -594.997394 251.957481 BFGS: 216 12:48:18 -595.716766 254.366441 BFGS: 217 12:48:18 -596.453949 255.984837 BFGS: 218 12:48:18 -597.213743 258.343494 BFGS: 219 12:48:18 -597.996320 259.824354 BFGS: 220 12:48:18 -598.805858 262.076721 BFGS: 221 12:48:18 -599.643892 263.390113 BFGS: 222 12:48:18 -600.518057 265.476647 BFGS: 223 12:48:18 -601.431058 266.584377 BFGS: 224 12:48:18 -602.377553 268.412407 BFGS: 225 12:48:18 -603.300637 269.231062 BFGS: 226 12:48:18 -604.205976 270.533891 BFGS: 227 12:48:18 -605.103124 271.024654 BFGS: 228 12:48:18 -605.999835 271.837937 BFGS: 229 12:48:19 -606.899894 272.043504 BFGS: 230 12:48:19 -607.816277 272.407054 BFGS: 231 12:48:19 -608.748165 272.309838 BFGS: 232 12:48:19 -609.710504 272.197910 BFGS: 233 12:48:19 -610.706500 271.732205 BFGS: 234 12:48:19 -611.755236 271.005210 BFGS: 235 12:48:19 -612.859604 269.972343 BFGS: 236 12:48:19 -614.050608 268.300654 BFGS: 237 12:48:19 -615.354815 266.149696 BFGS: 238 12:48:19 -616.851232 262.485346 BFGS: 239 12:48:19 -618.645674 257.423158 BFGS: 240 12:48:19 -620.933796 248.421963 BFGS: 241 12:48:19 -623.332742 238.598725 BFGS: 242 12:48:19 -625.633986 228.139891 BFGS: 243 12:48:19 -627.727182 219.997931 BFGS: 244 12:48:19 -629.660893 212.044006 BFGS: 245 12:48:19 -631.518211 205.631722 BFGS: 246 12:48:19 -633.266638 199.089284 BFGS: 247 12:48:19 -634.968726 193.723015 BFGS: 248 12:48:19 -636.590125 188.203533 BFGS: 249 12:48:19 -638.176838 183.542075 BFGS: 250 12:48:19 -639.703262 178.832512 BFGS: 251 12:48:19 -641.199426 174.685662 BFGS: 252 12:48:19 -642.652744 170.570097 BFGS: 253 12:48:20 -644.082502 166.832774 BFGS: 254 12:48:20 -645.479604 163.172547 BFGS: 255 12:48:20 -646.855648 159.744323 BFGS: 256 12:48:20 -648.208423 156.411079 BFGS: 257 12:48:20 -649.544733 153.238541 BFGS: 258 12:48:20 -650.863145 150.144253 BFGS: 259 12:48:20 -652.170102 147.151918 BFGS: 260 12:48:20 -653.463540 144.229899 BFGS: 261 12:48:20 -654.748540 141.379153 BFGS: 262 12:48:20 -656.024988 138.588683 BFGS: 263 12:48:20 -657.296067 135.851621 BFGS: 264 12:48:20 -658.564611 133.158905 BFGS: 265 12:48:20 -659.828583 130.506155 BFGS: 266 12:48:20 -661.095165 127.899889 BFGS: 267 12:48:20 -662.364131 125.336538 BFGS: 268 12:48:21 -663.636412 122.816362 BFGS: 269 12:48:21 -664.915405 120.332076 BFGS: 270 12:48:21 -666.201084 117.895052 BFGS: 271 12:48:21 -667.498065 115.487110 BFGS: 272 12:48:21 -668.805488 113.128981 BFGS: 273 12:48:21 -670.130245 110.809151 BFGS: 274 12:48:21 -671.470014 108.540846 BFGS: 275 12:48:21 -672.827486 106.301243 BFGS: 276 12:48:21 -674.202345 104.124448 BFGS: 277 12:48:21 -675.603840 101.985694 BFGS: 278 12:48:21 -676.981304 99.978304 BFGS: 279 12:48:22 -678.327440 98.104713 BFGS: 280 12:48:22 -679.646199 96.344413 BFGS: 281 12:48:22 -680.943129 94.686645 BFGS: 282 12:48:22 -682.234906 93.071079 BFGS: 283 12:48:22 -683.508190 91.503509 BFGS: 284 12:48:22 -684.749984 90.044168 BFGS: 285 12:48:22 -685.961379 88.734597 BFGS: 286 12:48:22 -687.011937 87.678896 BFGS: 287 12:48:23 -688.211253 86.561031 BFGS: 288 12:48:23 -689.389417 85.796618 BFGS: 289 12:48:23 -690.596850 84.896389 BFGS: 290 12:48:23 -691.806406 83.944906 BFGS: 291 12:48:23 -693.051976 82.894816 BFGS: 292 12:48:24 -694.380883 81.675659 BFGS: 293 12:48:24 -695.845239 80.249086 BFGS: 294 12:48:24 -697.487310 78.637074 BFGS: 295 12:48:25 -699.312223 76.874259 BFGS: 296 12:48:25 -701.151258 75.153251 BFGS: 297 12:48:25 -703.014014 73.472487 BFGS: 298 12:48:25 -704.915909 71.816759 BFGS: 299 12:48:25 -706.861105 70.153392 BFGS: 300 12:48:25 -708.826518 68.504978 BFGS: 301 12:48:26 -710.771280 66.852165 BFGS: 302 12:48:26 -712.686007 65.246971 BFGS: 303 12:48:26 -714.545446 63.598152 BFGS: 304 12:48:26 -716.375901 62.025317 BFGS: 305 12:48:27 -718.151323 60.337395 BFGS: 306 12:48:27 -719.935621 58.766843 BFGS: 307 12:48:27 -721.669252 57.126555 BFGS: 308 12:48:27 -723.426237 55.550521 BFGS: 309 12:48:28 -725.139944 54.004107 BFGS: 310 12:48:28 -726.813868 52.538233 BFGS: 311 12:48:28 -728.452715 51.112429 BFGS: 312 12:48:28 -730.067957 49.744508 BFGS: 313 12:48:29 -731.656500 48.419209 BFGS: 314 12:48:29 -733.225973 47.130264 BFGS: 315 12:48:29 -734.769722 45.878461 BFGS: 316 12:48:29 -736.296177 44.653411 BFGS: 317 12:48:29 -737.796980 43.459488 BFGS: 318 12:48:30 -739.279216 42.285799 BFGS: 319 12:48:30 -740.735922 41.141021 BFGS: 320 12:48:30 -742.176687 40.013138 BFGS: 321 12:48:30 -743.591674 38.912917 BFGS: 322 12:48:30 -744.992453 37.823970 BFGS: 323 12:48:30 -746.366376 36.761727 BFGS: 324 12:48:30 -747.729705 35.699134 BFGS: 325 12:48:30 -749.063595 34.667051 BFGS: 326 12:48:30 -750.391239 33.624114 BFGS: 327 12:48:30 -751.686553 32.614069 BFGS: 328 12:48:30 -752.978846 31.586861 BFGS: 329 12:48:30 -754.239839 30.587673 BFGS: 330 12:48:31 -755.495652 29.573879 BFGS: 331 12:48:31 -756.727030 28.576505 BFGS: 332 12:48:31 -757.949052 27.569081 BFGS: 333 12:48:31 -759.152434 26.566979 BFGS: 334 12:48:31 -760.343685 25.560201 BFGS: 335 12:48:31 -761.519806 24.549790 BFGS: 336 12:48:31 -762.682102 23.537680 BFGS: 337 12:48:31 -763.831715 22.515849 BFGS: 338 12:48:32 -764.967254 21.489752 BFGS: 339 12:48:32 -766.090537 20.452605 BFGS: 340 12:48:32 -767.199971 19.408766 BFGS: 341 12:48:33 -768.297723 18.351043 BFGS: 342 12:48:33 -769.382281 17.712040 BFGS: 343 12:48:33 -770.453860 17.535507 BFGS: 344 12:48:33 -771.510608 17.386876 BFGS: 345 12:48:33 -772.553951 17.202144 BFGS: 346 12:48:33 -773.581610 17.052874 BFGS: 347 12:48:33 -774.593935 16.873779 BFGS: 348 12:48:33 -775.588618 16.731719 BFGS: 349 12:48:34 -776.565112 16.530502 BFGS: 350 12:48:34 -777.521748 16.383013 BFGS: 351 12:48:34 -778.454544 16.162152 BFGS: 352 12:48:34 -779.362423 16.016157 BFGS: 353 12:48:34 -780.209217 15.731790 BFGS: 354 12:48:34 -781.016094 15.572402 BFGS: 355 12:48:34 -781.749633 15.200662 BFGS: 356 12:48:34 -782.454157 15.026620 BFGS: 357 12:48:34 -783.067674 14.491868 BFGS: 358 12:48:35 -783.661683 14.221766 BFGS: 359 12:48:35 -784.164094 13.602666 BFGS: 360 12:48:35 -784.635495 13.059275 BFGS: 361 12:48:35 -785.035555 12.392243 BFGS: 362 12:48:35 -785.390095 11.495251 BFGS: 363 12:48:36 -785.694406 11.403685 BFGS: 364 12:48:36 -785.947432 12.705074 BFGS: 365 12:48:36 -786.163218 14.216639 BFGS: 366 12:48:36 -786.356218 15.070857 BFGS: 367 12:48:36 -786.542214 16.086082 BFGS: 368 12:48:37 -786.785659 15.995831 BFGS: 369 12:48:37 -787.064550 14.513907 BFGS: 370 12:48:37 -787.310539 13.511393 BFGS: 371 12:48:37 -787.481304 12.537844 BFGS: 372 12:48:37 -787.624485 11.688599 BFGS: 373 12:48:37 -787.792388 10.453844 BFGS: 374 12:48:37 -788.019962 10.696685 BFGS: 375 12:48:37 -788.167747 11.559108 BFGS: 376 12:48:38 -788.274736 12.038801 BFGS: 377 12:48:38 -788.364648 11.955361 BFGS: 378 12:48:38 -788.447752 11.220036 BFGS: 379 12:48:38 -788.508411 11.656072 BFGS: 380 12:48:38 -788.579761 12.110033 BFGS: 381 12:48:38 -788.635314 11.771146 BFGS: 382 12:48:38 -788.689230 10.995153 BFGS: 383 12:48:38 -788.728517 10.232018 BFGS: 384 12:48:39 -788.764141 9.678443 BFGS: 385 12:48:39 -788.803830 9.450772 BFGS: 386 12:48:39 -788.852526 9.853631 BFGS: 387 12:48:39 -788.907282 10.602038 BFGS: 388 12:48:39 -788.958312 11.934994 BFGS: 389 12:48:39 -789.004875 12.538987 BFGS: 390 12:48:39 -789.056924 13.191631 BFGS: 391 12:48:39 -789.124179 13.029427 BFGS: 392 12:48:39 -789.197130 12.699549 BFGS: 393 12:48:39 -789.270759 11.897606 BFGS: 394 12:48:40 -789.345313 11.279342 BFGS: 395 12:48:40 -789.410570 10.895994 BFGS: 396 12:48:40 -789.456757 11.009514 BFGS: 397 12:48:40 -789.487031 11.215918 BFGS: 398 12:48:40 -789.512828 11.397487 BFGS: 399 12:48:40 -789.541137 11.432975 BFGS: 400 12:48:40 -789.569470 11.306439 BFGS: 401 12:48:40 -789.591750 11.121101 BFGS: 402 12:48:40 -789.607972 10.985631 BFGS: 403 12:48:40 -789.620966 11.011705 BFGS: 404 12:48:40 -789.632166 11.144160 BFGS: 405 12:48:40 -789.641047 11.348552 BFGS: 406 12:48:40 -789.648664 11.498555 BFGS: 407 12:48:41 -789.656853 11.583633 BFGS: 408 12:48:41 -789.669011 11.574374 BFGS: 409 12:48:41 -789.682799 11.475995 BFGS: 410 12:48:41 -789.696608 11.313943 BFGS: 411 12:48:41 -789.709330 11.196552 BFGS: 412 12:48:41 -789.725108 11.310473 BFGS: 413 12:48:41 -789.751861 11.420738 BFGS: 414 12:48:41 -789.799350 11.314839 BFGS: 415 12:48:41 -789.884199 11.233009 BFGS: 416 12:48:41 -790.015065 11.188520 BFGS: 417 12:48:41 -790.188029 10.881647 BFGS: 418 12:48:41 -790.382540 10.551194 BFGS: 419 12:48:41 -790.610077 10.203278 BFGS: 420 12:48:42 -790.894086 9.279976 BFGS: 421 12:48:42 -791.183610 8.979428 BFGS: 422 12:48:42 -791.503990 8.423585 BFGS: 423 12:48:42 -791.834436 9.609277 BFGS: 424 12:48:42 -792.089615 16.352891 BFGS: 425 12:48:42 -792.144050 16.525928 BFGS: 426 12:48:42 -792.173290 15.232198 BFGS: 427 12:48:42 -792.178732 15.327674 BFGS: 428 12:48:42 -792.184110 14.923828 BFGS: 429 12:48:42 -792.188327 14.693729 BFGS: 430 12:48:42 -792.190395 14.637825 BFGS: 431 12:48:42 -792.191776 14.657957 BFGS: 432 12:48:42 -792.192370 14.693611 BFGS: 433 12:48:43 -792.192731 14.741207 BFGS: 434 12:48:43 -792.192830 14.752356 BFGS: 435 12:48:43 -792.192944 14.763966 BFGS: 436 12:48:43 -792.192981 14.760185 BFGS: 437 12:48:44 -792.193137 14.742951 BFGS: 438 12:48:44 -792.193402 14.712454 BFGS: 439 12:48:44 -792.194132 14.650484 BFGS: 440 12:48:44 -792.195884 14.539000 BFGS: 441 12:48:45 -792.200412 14.337811 BFGS: 442 12:48:45 -792.211872 13.973436 BFGS: 443 12:48:45 -792.241101 13.312328 BFGS: 444 12:48:45 -792.314265 12.093603 BFGS: 445 12:48:46 -792.490001 9.901538 BFGS: 446 12:48:46 -792.836292 6.753394 BFGS: 447 12:48:46 -793.260840 7.121939 BFGS: 448 12:48:47 -793.755529 6.588670 BFGS: 449 12:48:47 -794.214341 4.883846 BFGS: 450 12:48:47 -794.504376 2.272876 BFGS: 451 12:48:47 -794.569679 1.111510 BFGS: 452 12:48:48 -794.575328 0.617591 BFGS: 453 12:48:48 -794.577245 0.094698 BFGS: 454 12:48:48 -794.577354 0.051159 BFGS: 455 12:48:48 -794.577379 0.028602 BFGS: 456 12:48:49 -794.577383 0.009486 BFGS: 457 12:48:49 -794.577384 0.001596 BFGS: 458 12:48:49 -794.577384 0.000802 BFGS: 459 12:48:49 -794.577384 0.000438 BFGS: 460 12:48:50 -794.577384 0.000151 BFGS: 461 12:48:50 -794.577384 0.000047 BFGS: 462 12:48:50 -794.577384 0.000016 BFGS: 463 12:48:50 -794.577384 0.000004 BFGS: 464 12:48:51 -794.577384 0.000001 BFGS: 465 12:48:51 -794.577384 0.000000 BFGS: 466 12:48:51 -794.577384 0.000000 BFGS: 467 12:48:51 -794.577384 0.000000 BFGS: 468 12:48:51 -794.577384 0.000000 BFGS: 469 12:48:51 -794.577384 0.000000 BFGS: 470 12:48:51 -794.577384 0.000000 BFGS: 471 12:48:51 -794.577384 0.000000 BFGS: 472 12:48:51 -794.577384 0.000000 Minimization converged after 472 steps. Maximum force component: 5.233897221819297e-09 eV/Angstrom Maximum stress component: 5.0776797443393686e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0.0818011 ] [0. 0. 0.17775169] [0. 0. 0.27088892] [0. 0. 0.36017424] [0. 0. 0.45160336] [0. 0. 0.74116548] [0. 0. 0.83496231] [0. 0. 0.99099207] [0.33333333 0.66666667 0.92711005] [0.33333333 0.66666667 0.01846966] [0.33333333 0.66666667 0.20637119] [0.33333333 0.66666667 0.4287695 ] [0.33333333 0.66666667 0.80431697] [0.66666667 0.33333333 0.73451936] [0.66666667 0.33333333 0.8645243 ] [0.66666667 0.33333333 0.35352413] [0.66666667 0.33333333 0.1462363 ] [0.66666667 0.33333333 0.95719696] [0. 0. 0.94206708] [0. 0. 0.78711059] [0. 0. 0.6973131 ] [0. 0. 0.40683916] [0. 0. 0.31612086] [0. 0. 0.22306357] [0. 0. 0.12909476] [0. 0. 0.03679057] [0.33333333 0.66666667 0.16181593] [0.33333333 0.66666667 0.37475992] [0.33333333 0.66666667 0.97406638] [0.33333333 0.66666667 0.75569091] [0.33333333 0.66666667 0.85214027] [0.66666667 0.33333333 0.09730464] [0.66666667 0.33333333 0.25528127] [0.66666667 0.33333333 0.6623783 ] [0.66666667 0.33333333 0.81889602] [0.66666667 0.33333333 0.90890511]] cellpar = Cell([[2.9000528888108197, 7.424250468801034e-17, 4.657134529084974e-15], [-1.4500264444054098, 2.511519474028626, 3.2801353633355928e-15], [3.556658121487477e-14, 7.907296854365906e-14, 39.76298754138994]]) forces = [[ 2.31481587e-24 5.14638618e-24 2.58793483e-09] [-8.58470451e-25 -1.90858398e-24 -9.59759097e-10] [ 2.99448980e-26 6.65746298e-26 3.34780169e-11] [ 3.39184931e-24 7.54149077e-24 3.79226285e-09] [-9.87985339e-25 -2.19652637e-24 -1.10455510e-09] [ 7.15600005e-25 1.59094900e-24 8.00031746e-10] [-8.70713373e-25 -1.93580290e-24 -9.73446529e-10] [-1.78000368e-24 -3.95737151e-24 -1.99002158e-09] [ 1.39815714e-24 3.10843584e-24 1.56312199e-09] [-3.06481594e-25 -6.81381472e-25 -3.42642543e-10] [-2.91484852e-24 -6.48040147e-24 -3.25876374e-09] [-2.30560557e-25 -5.12522346e-25 -2.57739912e-10] [ 7.58111612e-25 1.68546241e-24 8.47559185e-10] [ 3.28834899e-25 7.31078184e-25 3.67633254e-10] [-4.36463720e-24 -9.70362651e-24 -4.87960914e-09] [ 2.65200173e-25 5.89603055e-25 2.96490436e-10] [-5.06239619e-25 -1.12549107e-24 -5.65969485e-10] [-1.24924450e-25 -2.78038305e-25 -1.39773080e-10] [-2.28505126e-24 -5.08021238e-24 -2.55465838e-09] [ 8.98923297e-25 1.99791719e-24 1.00476661e-09] [-4.59786332e-25 -1.02221436e-24 -5.14035298e-10] [ 3.34904145e-24 7.44571563e-24 3.74418595e-09] [-1.15189632e-24 -2.56093946e-24 -1.28780550e-09] [-6.08227724e-25 -1.35193334e-24 -6.79881769e-10] [-1.95368825e-24 -4.34351361e-24 -2.18419873e-09] [-3.40536103e-25 -7.57092744e-25 -3.80715052e-10] [ 4.68153532e-24 1.04081664e-23 5.23389722e-09] [-3.57981274e-24 -7.95817200e-24 -4.00196708e-09] [ 2.85943241e-24 6.35719828e-24 3.19680923e-09] [-9.03609840e-25 -2.00893957e-24 -1.01022436e-09] [ 2.20305322e-24 4.89791125e-24 2.46298561e-09] [-8.43310887e-25 -1.87488066e-24 -9.42810896e-10] [-1.31561767e-25 -2.92493097e-25 -1.47084390e-10] [ 2.31241119e-25 5.14104001e-25 2.58524643e-10] [ 2.86760081e-24 6.37535857e-24 3.20594140e-09] [-1.09119710e-24 -2.42599067e-24 -1.21994455e-09]] stress = [ 1.59781472e-11 1.59781472e-11 5.07767974e-11 -1.62691272e-25 -6.54830361e-26 6.55731979e-28] energy per atom = -22.071594002829414 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0