element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c 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', 'z37', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] 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', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 15:35:32 -511.949579 12.1806 BFGS: 1 15:35:32 -513.690510 11.8978 BFGS: 2 15:35:32 -515.428582 11.7962 BFGS: 3 15:35:32 -517.131475 11.6187 BFGS: 4 15:35:32 -518.819286 11.4839 BFGS: 5 15:35:32 -520.475057 11.3031 BFGS: 6 15:35:32 -522.111126 11.1497 BFGS: 7 15:35:32 -523.716056 10.9840 BFGS: 8 15:35:32 -525.292493 10.8289 BFGS: 9 15:35:32 -526.835755 10.6345 BFGS: 10 15:35:32 -528.352452 10.4482 BFGS: 11 15:35:32 -529.837770 10.2502 BFGS: 12 15:35:32 -531.290873 10.0342 BFGS: 13 15:35:33 -532.714190 9.8322 BFGS: 14 15:35:33 -534.100965 9.6021 BFGS: 15 15:35:33 -535.454602 9.3760 BFGS: 16 15:35:33 -536.773594 9.1491 BFGS: 17 15:35:33 -538.053553 8.8919 BFGS: 18 15:35:33 -539.298109 8.6535 BFGS: 19 15:35:33 -540.502011 8.3928 BFGS: 20 15:35:33 -541.665475 8.1160 BFGS: 21 15:35:33 -542.789842 7.8581 BFGS: 22 15:35:33 -543.869251 7.5684 BFGS: 23 15:35:33 -544.905836 7.2664 BFGS: 24 15:35:33 -545.899754 6.9922 BFGS: 25 15:35:34 -546.843236 6.6664 BFGS: 26 15:35:34 -547.741782 6.3409 BFGS: 27 15:35:34 -548.597207 6.0696 BFGS: 28 15:35:34 -549.407687 5.7167 BFGS: 29 15:35:34 -550.170173 5.3629 BFGS: 30 15:35:34 -550.883704 5.0637 BFGS: 31 15:35:34 -551.537240 4.6527 BFGS: 32 15:35:34 -552.138364 4.2843 BFGS: 33 15:35:34 -552.689408 3.9824 BFGS: 34 15:35:34 -553.180069 3.5502 BFGS: 35 15:35:34 -553.609836 3.1405 BFGS: 36 15:35:34 -553.990828 2.8054 BFGS: 37 15:35:34 -554.307344 2.3829 BFGS: 38 15:35:34 -554.562469 1.9174 BFGS: 39 15:35:34 -554.766125 1.5477 BFGS: 40 15:35:34 -554.897993 1.1568 BFGS: 41 15:35:34 -554.987143 0.7362 BFGS: 42 15:35:34 -555.014834 0.7659 BFGS: 43 15:35:34 -554.986206 1.7441 BFGS: 44 15:35:35 -555.021880 0.7103 BFGS: 45 15:35:35 -555.008124 1.1865 BFGS: 46 15:35:35 -555.025740 0.7719 BFGS: 47 15:35:35 -555.022943 1.0007 BFGS: 48 15:35:35 -555.035082 0.4181 BFGS: 49 15:35:35 -555.017383 1.8665 BFGS: 50 15:35:35 -555.049352 0.5051 BFGS: 51 15:35:35 -555.055422 1.0922 BFGS: 52 15:35:35 -555.093284 1.0365 BFGS: 53 15:35:35 -555.131976 1.0590 BFGS: 54 15:35:35 -554.985558 3.7270 BFGS: 55 15:35:35 -555.122781 3.4901 BFGS: 56 15:35:35 -555.232136 2.7257 BFGS: 57 15:35:35 -555.312377 2.2070 BFGS: 58 15:35:35 -555.387603 2.0680 BFGS: 59 15:35:35 -555.462205 2.2452 BFGS: 60 15:35:35 -555.536885 2.6373 BFGS: 61 15:35:35 -555.631410 2.9529 BFGS: 62 15:35:36 -555.792382 2.7601 BFGS: 63 15:35:36 -555.958766 2.5382 BFGS: 64 15:35:36 -556.112417 2.8649 BFGS: 65 15:35:36 -556.322682 2.1588 BFGS: 66 15:35:36 -556.520838 2.1570 BFGS: 67 15:35:36 -556.719217 2.3471 BFGS: 68 15:35:36 -556.917655 2.5333 BFGS: 69 15:35:36 -557.116268 2.7244 BFGS: 70 15:35:36 -557.314700 2.9087 BFGS: 71 15:35:36 -557.513823 3.0961 BFGS: 72 15:35:36 -557.713472 3.2809 BFGS: 73 15:35:36 -557.914138 3.4644 BFGS: 74 15:35:36 -558.115999 3.6512 BFGS: 75 15:35:36 -558.319059 3.8328 BFGS: 76 15:35:36 -558.524017 4.0202 BFGS: 77 15:35:36 -558.730663 4.2009 BFGS: 78 15:35:36 -558.941004 4.5461 BFGS: 79 15:35:36 -559.158469 4.9388 BFGS: 80 15:35:36 -559.374637 5.2959 BFGS: 81 15:35:37 -559.594404 5.6648 BFGS: 82 15:35:37 -559.818213 5.9929 BFGS: 83 15:35:37 -560.046641 6.3326 BFGS: 84 15:35:37 -560.279926 6.6275 BFGS: 85 15:35:37 -560.519185 6.9356 BFGS: 86 15:35:37 -560.765593 7.1951 BFGS: 87 15:35:37 -561.019754 7.4720 BFGS: 88 15:35:37 -561.282852 7.6995 BFGS: 89 15:35:37 -561.556865 7.9402 BFGS: 90 15:35:37 -561.844163 8.1259 BFGS: 91 15:35:37 -562.148525 8.3117 BFGS: 92 15:35:37 -562.476867 8.4681 BFGS: 93 15:35:37 -562.843064 8.5843 BFGS: 94 15:35:37 -563.274873 8.6354 BFGS: 95 15:35:37 -563.829508 8.6317 BFGS: 96 15:35:37 -564.575094 8.5374 BFGS: 97 15:35:37 -565.566545 8.7710 BFGS: 98 15:35:37 -566.880189 9.6695 BFGS: 99 15:35:37 -568.607779 12.0072 BFGS: 100 15:35:37 -570.533507 13.6739 BFGS: 101 15:35:38 -572.569837 14.3972 BFGS: 102 15:35:38 -574.596621 14.0342 BFGS: 103 15:35:38 -576.414766 13.0150 BFGS: 104 15:35:38 -577.829787 11.7998 BFGS: 105 15:35:38 -578.994418 10.7997 BFGS: 106 15:35:38 -580.026336 10.7746 BFGS: 107 15:35:38 -581.002519 10.8571 BFGS: 108 15:35:38 -581.965288 10.9324 BFGS: 109 15:35:38 -582.923238 10.9930 BFGS: 110 15:35:38 -583.870101 11.0391 BFGS: 111 15:35:38 -584.796793 11.1088 BFGS: 112 15:35:38 -585.695708 11.8241 BFGS: 113 15:35:38 -586.558411 12.6253 BFGS: 114 15:35:38 -587.381665 13.3355 BFGS: 115 15:35:38 -588.165344 13.9312 BFGS: 116 15:35:38 -588.913300 14.4342 BFGS: 117 15:35:38 -589.630050 14.8515 BFGS: 118 15:35:38 -590.322434 15.4355 BFGS: 119 15:35:38 -590.998382 16.2663 BFGS: 120 15:35:39 -591.665313 17.0567 BFGS: 121 15:35:39 -592.329333 17.8291 BFGS: 122 15:35:39 -592.993049 18.5997 BFGS: 123 15:35:39 -593.656836 19.3687 BFGS: 124 15:35:39 -594.321248 20.1353 BFGS: 125 15:35:39 -594.986471 20.8973 BFGS: 126 15:35:39 -595.652593 21.6528 BFGS: 127 15:35:39 -596.319685 22.8804 BFGS: 128 15:35:39 -596.987597 24.2636 BFGS: 129 15:35:39 -597.656328 25.6523 BFGS: 130 15:35:39 -598.326577 27.0533 BFGS: 131 15:35:39 -598.997584 28.4714 BFGS: 132 15:35:39 -599.668712 29.9007 BFGS: 133 15:35:39 -600.340581 31.3397 BFGS: 134 15:35:39 -601.012157 32.8079 BFGS: 135 15:35:39 -601.684543 34.2724 BFGS: 136 15:35:39 -602.356412 35.7632 BFGS: 137 15:35:39 -603.028457 37.2561 BFGS: 138 15:35:39 -603.699152 38.7651 BFGS: 139 15:35:39 -604.369286 40.2765 BFGS: 140 15:35:39 -605.037872 41.8020 BFGS: 141 15:35:40 -605.704739 43.3256 BFGS: 142 15:35:40 -606.369083 44.8628 BFGS: 143 15:35:40 -607.030811 46.3943 BFGS: 144 15:35:40 -607.689576 47.9306 BFGS: 145 15:35:40 -608.345085 49.4612 BFGS: 146 15:35:40 -608.997243 50.9958 BFGS: 147 15:35:40 -609.646350 52.5020 BFGS: 148 15:35:40 -610.292294 54.0565 BFGS: 149 15:35:40 -610.935930 55.5822 BFGS: 150 15:35:40 -611.577306 57.1547 BFGS: 151 15:35:40 -612.217066 58.6983 BFGS: 152 15:35:40 -612.855500 60.2964 BFGS: 153 15:35:40 -613.493464 61.8609 BFGS: 154 15:35:40 -614.130156 63.4987 BFGS: 155 15:35:40 -614.767430 65.0741 BFGS: 156 15:35:40 -615.404188 66.7360 BFGS: 157 15:35:40 -616.041084 68.3152 BFGS: 158 15:35:40 -616.675814 70.0454 BFGS: 159 15:35:40 -617.311710 71.5692 BFGS: 160 15:35:41 -617.943358 73.4129 BFGS: 161 15:35:41 -618.577627 74.8501 BFGS: 162 15:35:41 -619.205368 76.7207 BFGS: 163 15:35:41 -619.835259 78.1503 BFGS: 164 15:35:41 -620.460785 79.9240 BFGS: 165 15:35:41 -621.086242 81.4041 BFGS: 166 15:35:41 -621.709180 83.0677 BFGS: 167 15:35:41 -622.331964 84.5927 BFGS: 168 15:35:41 -622.953641 86.1842 BFGS: 169 15:35:41 -623.575897 87.7090 BFGS: 170 15:35:41 -624.198400 89.2578 BFGS: 171 15:35:41 -624.821021 90.7808 BFGS: 172 15:35:41 -625.443871 92.3075 BFGS: 173 15:35:41 -626.067760 93.7989 BFGS: 174 15:35:41 -626.690855 95.3066 BFGS: 175 15:35:41 -627.313315 96.7679 BFGS: 176 15:35:41 -627.934503 98.2128 BFGS: 177 15:35:41 -628.553803 99.6165 BFGS: 178 15:35:41 -629.170933 100.9691 BFGS: 179 15:35:42 -629.785105 102.2722 BFGS: 180 15:35:42 -630.395268 103.5330 BFGS: 181 15:35:42 -631.002439 104.6988 BFGS: 182 15:35:42 -631.605915 105.8312 BFGS: 183 15:35:42 -632.206880 106.8810 BFGS: 184 15:35:42 -632.805830 107.8842 BFGS: 185 15:35:42 -633.402895 108.8290 BFGS: 186 15:35:42 -633.998673 109.7285 BFGS: 187 15:35:42 -634.593423 110.6053 BFGS: 188 15:35:42 -635.187953 111.4380 BFGS: 189 15:35:42 -635.782882 112.2410 BFGS: 190 15:35:42 -636.377413 113.0081 BFGS: 191 15:35:42 -636.972900 113.7505 BFGS: 192 15:35:42 -637.567986 114.4569 BFGS: 193 15:35:42 -638.164766 115.1451 BFGS: 194 15:35:42 -638.761363 115.7991 BFGS: 195 15:35:42 -639.359589 116.4316 BFGS: 196 15:35:42 -639.958368 117.0361 BFGS: 197 15:35:42 -640.559836 117.5983 BFGS: 198 15:35:43 -641.161797 118.1647 BFGS: 199 15:35:43 -641.767074 118.6832 BFGS: 200 15:35:43 -642.374109 119.2035 BFGS: 201 15:35:43 -642.984440 119.6727 BFGS: 202 15:35:43 -643.597433 120.1487 BFGS: 203 15:35:43 -644.213903 120.5691 BFGS: 204 15:35:43 -644.833208 120.9961 BFGS: 205 15:35:43 -645.455707 121.3683 BFGS: 206 15:35:43 -646.080890 121.7452 BFGS: 207 15:35:43 -646.709165 122.0603 BFGS: 208 15:35:43 -647.339926 122.3740 BFGS: 209 15:35:43 -647.973597 122.6188 BFGS: 210 15:35:43 -648.609729 122.8540 BFGS: 211 15:35:43 -649.247707 123.0121 BFGS: 212 15:35:43 -649.888795 123.1454 BFGS: 213 15:35:43 -650.532440 123.1880 BFGS: 214 15:35:43 -651.178404 123.2122 BFGS: 215 15:35:43 -651.826700 123.1019 BFGS: 216 15:35:44 -652.476861 123.0004 BFGS: 217 15:35:44 -653.129785 122.7146 BFGS: 218 15:35:44 -653.784890 122.4841 BFGS: 219 15:35:44 -654.442392 121.9716 BFGS: 220 15:35:44 -655.102274 121.6008 BFGS: 221 15:35:44 -655.765090 120.8342 BFGS: 222 15:35:44 -656.431346 120.3230 BFGS: 223 15:35:44 -657.100634 119.2753 BFGS: 224 15:35:44 -657.773205 118.5556 BFGS: 225 15:35:44 -658.449234 117.2799 BFGS: 226 15:35:44 -659.130113 116.2759 BFGS: 227 15:35:44 -659.815247 114.8052 BFGS: 228 15:35:44 -660.505748 113.4604 BFGS: 229 15:35:44 -661.201361 111.7832 BFGS: 230 15:35:44 -661.903632 110.0940 BFGS: 231 15:35:44 -662.612158 108.1893 BFGS: 232 15:35:45 -663.326932 106.1999 BFGS: 233 15:35:45 -664.045717 104.1510 BFGS: 234 15:35:45 -664.780338 101.8963 BFGS: 235 15:35:45 -665.749101 92.4336 BFGS: 236 15:35:45 -666.647857 86.6387 BFGS: 237 15:35:45 -667.736893 79.3965 BFGS: 238 15:35:45 -668.930076 72.4573 BFGS: 239 15:35:45 -670.259193 64.9945 BFGS: 240 15:35:45 -671.705083 57.4522 BFGS: 241 15:35:45 -673.288091 49.3420 BFGS: 242 15:35:45 -674.964011 41.1424 BFGS: 243 15:35:45 -676.403069 39.5017 BFGS: 244 15:35:45 -677.522666 38.9275 BFGS: 245 15:35:45 -678.611640 38.7650 BFGS: 246 15:35:45 -679.674469 38.8229 BFGS: 247 15:35:45 -680.713605 39.3974 BFGS: 248 15:35:45 -681.788857 39.1693 BFGS: 249 15:35:46 -682.856625 39.7085 BFGS: 250 15:35:46 -683.954804 39.3719 BFGS: 251 15:35:46 -685.057170 39.7683 BFGS: 252 15:35:46 -686.184538 39.4381 BFGS: 253 15:35:46 -687.329795 39.6573 BFGS: 254 15:35:46 -688.500551 39.3450 BFGS: 255 15:35:46 -689.703666 39.3773 BFGS: 256 15:35:46 -690.937982 39.0780 BFGS: 257 15:35:46 -692.216821 38.9229 BFGS: 258 15:35:46 -693.531571 38.6502 BFGS: 259 15:35:46 -694.908280 38.2014 BFGS: 260 15:35:46 -696.307508 38.1007 BFGS: 261 15:35:46 -697.786971 37.2870 BFGS: 262 15:35:46 -699.294737 37.0771 BFGS: 263 15:35:46 -700.896637 36.3105 BFGS: 264 15:35:46 -702.574013 36.3345 BFGS: 265 15:35:46 -704.273503 36.5692 BFGS: 266 15:35:47 -705.943893 36.7934 BFGS: 267 15:35:47 -707.600822 36.9416 BFGS: 268 15:35:47 -709.246483 37.0962 BFGS: 269 15:35:47 -710.905112 37.1414 BFGS: 270 15:35:47 -712.565392 37.2317 BFGS: 271 15:35:47 -714.257946 37.1911 BFGS: 272 15:35:47 -715.960253 37.2008 BFGS: 273 15:35:47 -717.707096 37.0832 BFGS: 274 15:35:47 -719.491370 36.9393 BFGS: 275 15:35:47 -721.327200 36.7194 BFGS: 276 15:35:47 -723.173166 36.4208 BFGS: 277 15:35:47 -724.980688 36.0848 BFGS: 278 15:35:47 -726.752076 35.6712 BFGS: 279 15:35:47 -728.480746 35.2628 BFGS: 280 15:35:47 -730.179198 34.7991 BFGS: 281 15:35:47 -731.845204 34.3734 BFGS: 282 15:35:47 -733.496669 33.9182 BFGS: 283 15:35:48 -735.135176 33.5118 BFGS: 284 15:35:48 -736.774723 33.0972 BFGS: 285 15:35:48 -738.417908 32.7230 BFGS: 286 15:35:48 -740.071800 32.3420 BFGS: 287 15:35:48 -741.738516 32.4671 BFGS: 288 15:35:48 -743.418596 32.8729 BFGS: 289 15:35:48 -745.107957 32.9639 BFGS: 290 15:35:48 -746.798370 33.2195 BFGS: 291 15:35:48 -748.480577 33.1623 BFGS: 292 15:35:48 -750.140346 33.1695 BFGS: 293 15:35:48 -751.771450 32.8159 BFGS: 294 15:35:48 -753.365155 32.4700 BFGS: 295 15:35:48 -754.935670 31.7987 BFGS: 296 15:35:48 -756.491255 31.1623 BFGS: 297 15:35:49 -758.057597 30.2718 BFGS: 298 15:35:49 -759.642285 29.4435 BFGS: 299 15:35:49 -761.277357 28.4271 BFGS: 300 15:35:49 -762.959246 27.4063 BFGS: 301 15:35:49 -764.726696 26.3342 BFGS: 302 15:35:49 -766.570418 25.5373 BFGS: 303 15:35:49 -768.517408 25.0729 BFGS: 304 15:35:49 -770.566926 24.6981 BFGS: 305 15:35:49 -772.730133 24.3519 BFGS: 306 15:35:49 -775.015235 24.1014 BFGS: 307 15:35:49 -777.435392 23.8946 BFGS: 308 15:35:49 -780.018989 23.7757 BFGS: 309 15:35:49 -782.621740 23.7239 BFGS: 310 15:35:49 -785.188784 23.7665 BFGS: 311 15:35:49 -787.713308 23.8700 BFGS: 312 15:35:49 -790.231012 24.1338 BFGS: 313 15:35:50 -792.730287 25.1922 BFGS: 314 15:35:50 -795.231205 26.2589 BFGS: 315 15:35:50 -797.719077 27.2940 BFGS: 316 15:35:50 -800.192240 28.2722 BFGS: 317 15:35:50 -802.629831 29.1174 BFGS: 318 15:35:50 -805.000494 29.7308 BFGS: 319 15:35:50 -807.347840 30.0198 BFGS: 320 15:35:50 -809.980885 30.1665 BFGS: 321 15:35:50 -812.478738 30.3334 BFGS: 322 15:35:50 -814.832542 30.4802 BFGS: 323 15:35:50 -817.023782 30.6819 BFGS: 324 15:35:50 -819.114642 30.9720 BFGS: 325 15:35:50 -821.122974 31.3519 BFGS: 326 15:35:50 -823.066079 31.8160 BFGS: 327 15:35:50 -824.955671 32.3640 BFGS: 328 15:35:50 -826.801958 33.0347 BFGS: 329 15:35:50 -828.607080 33.7925 BFGS: 330 15:35:51 -830.376191 34.6458 BFGS: 331 15:35:51 -832.106998 35.5870 BFGS: 332 15:35:51 -833.801093 36.6108 BFGS: 333 15:35:51 -835.456894 37.7020 BFGS: 334 15:35:51 -837.074718 38.8519 BFGS: 335 15:35:51 -838.654059 40.0373 BFGS: 336 15:35:51 -840.189680 41.2425 BFGS: 337 15:35:51 -841.684078 42.4526 BFGS: 338 15:35:51 -843.133828 43.6509 BFGS: 339 15:35:51 -844.539817 44.8272 BFGS: 340 15:35:51 -845.900884 45.9764 BFGS: 341 15:35:51 -847.216184 47.0772 BFGS: 342 15:35:51 -848.487284 48.1349 BFGS: 343 15:35:51 -849.713707 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15:36:15 -1040.336958 21.7263 BFGS: 648 15:36:15 -1040.546859 21.1603 BFGS: 649 15:36:15 -1040.752664 20.9801 BFGS: 650 15:36:15 -1040.956123 20.8284 BFGS: 651 15:36:15 -1041.157867 20.7074 BFGS: 652 15:36:15 -1041.359337 20.5796 BFGS: 653 15:36:15 -1041.563167 20.4917 BFGS: 654 15:36:15 -1041.772283 20.4098 BFGS: 655 15:36:15 -1041.987585 20.3779 BFGS: 656 15:36:15 -1042.210515 20.3727 BFGS: 657 15:36:16 -1042.435963 20.4041 BFGS: 658 15:36:16 -1042.664751 20.4425 BFGS: 659 15:36:16 -1042.896346 20.4799 BFGS: 660 15:36:16 -1043.133036 21.7008 BFGS: 661 15:36:16 -1043.376928 23.6177 BFGS: 662 15:36:16 -1043.633091 25.2898 BFGS: 663 15:36:16 -1043.910678 26.4948 BFGS: 664 15:36:16 -1044.228109 26.8551 BFGS: 665 15:36:16 -1044.649013 25.3643 BFGS: 666 15:36:16 -1045.106610 21.8032 BFGS: 667 15:36:16 -1045.465474 21.2437 BFGS: 668 15:36:16 -1045.741553 20.3873 BFGS: 669 15:36:16 -1045.991078 20.0499 BFGS: 670 15:36:16 -1046.228858 20.3259 BFGS: 671 15:36:16 -1046.459228 20.4689 BFGS: 672 15:36:16 -1046.682764 20.5782 BFGS: 673 15:36:17 -1046.903678 20.6211 BFGS: 674 15:36:17 -1047.120752 20.6470 BFGS: 675 15:36:17 -1047.334911 20.6443 BFGS: 676 15:36:17 -1047.547165 20.6511 BFGS: 677 15:36:17 -1047.758977 20.6210 BFGS: 678 15:36:17 -1047.967099 20.6393 BFGS: 679 15:36:17 -1048.175989 20.6116 BFGS: 680 15:36:17 -1048.381054 20.6426 BFGS: 681 15:36:17 -1048.586763 20.6263 BFGS: 682 15:36:17 -1048.788658 20.6680 BFGS: 683 15:36:17 -1048.989801 20.6644 BFGS: 684 15:36:17 -1049.184923 20.7087 BFGS: 685 15:36:17 -1049.380297 20.8082 BFGS: 686 15:36:17 -1049.568470 21.3327 BFGS: 687 15:36:17 -1049.755791 21.7746 BFGS: 688 15:36:17 -1049.934494 22.3651 BFGS: 689 15:36:18 -1050.112576 22.8677 BFGS: 690 15:36:18 -1050.281964 23.5190 BFGS: 691 15:36:18 -1050.450343 24.0942 BFGS: 692 15:36:18 -1050.610621 24.8163 BFGS: 693 15:36:18 -1050.769756 25.4670 BFGS: 694 15:36:18 -1050.921126 26.2516 BFGS: 695 15:36:18 -1051.072974 26.9837 BFGS: 696 15:36:18 -1051.218004 27.8600 BFGS: 697 15:36:18 -1051.365123 28.6812 BFGS: 698 15:36:18 -1051.506844 29.6952 BFGS: 699 15:36:18 -1051.654434 30.6626 BFGS: 700 15:36:18 -1051.803088 31.8378 BFGS: 701 15:36:18 -1051.967390 33.0559 BFGS: 702 15:36:18 -1052.151390 34.5638 BFGS: 703 15:36:18 -1052.394295 36.9348 BFGS: 704 15:36:19 -1052.658652 38.9471 BFGS: 705 15:36:19 -1052.915780 38.9394 BFGS: 706 15:36:19 -1053.063295 36.5521 BFGS: 707 15:36:19 -1053.192690 35.0682 BFGS: 708 15:36:19 -1053.313423 33.7605 BFGS: 709 15:36:19 -1053.426005 32.6652 BFGS: 710 15:36:19 -1053.530639 31.7290 BFGS: 711 15:36:19 -1053.627469 31.3336 BFGS: 712 15:36:19 -1053.716603 30.9688 BFGS: 713 15:36:19 -1053.796235 30.5992 BFGS: 714 15:36:19 -1053.868190 30.2830 BFGS: 715 15:36:19 -1053.929998 29.9657 BFGS: 716 15:36:19 -1053.983427 29.7335 BFGS: 717 15:36:19 -1054.027151 29.5188 BFGS: 718 15:36:19 -1054.062711 29.4656 BFGS: 719 15:36:19 -1054.083371 29.5883 BFGS: 720 15:36:20 -1054.105374 29.9704 BFGS: 721 15:36:20 -1054.121118 30.4025 BFGS: 722 15:36:20 -1054.133374 30.7147 BFGS: 723 15:36:20 -1054.141080 30.8991 BFGS: 724 15:36:20 -1054.153034 30.8389 BFGS: 725 15:36:20 -1054.176484 30.9344 BFGS: 726 15:36:20 -1054.234231 30.7731 BFGS: 727 15:36:20 -1054.319428 30.7448 BFGS: 728 15:36:20 -1054.438827 30.6575 BFGS: 729 15:36:20 -1054.582604 30.6254 BFGS: 730 15:36:20 -1054.750440 30.5943 BFGS: 731 15:36:20 -1054.931487 30.5981 BFGS: 732 15:36:20 -1055.116652 30.6242 BFGS: 733 15:36:20 -1055.307322 30.6661 BFGS: 734 15:36:20 -1055.501622 30.7087 BFGS: 735 15:36:21 -1055.691290 30.7633 BFGS: 736 15:36:21 -1055.876129 30.8256 BFGS: 737 15:36:21 -1056.049387 30.8746 BFGS: 738 15:36:21 -1056.212917 30.9508 BFGS: 739 15:36:21 -1056.360902 30.9900 BFGS: 740 15:36:21 -1056.496971 31.0739 BFGS: 741 15:36:21 -1056.616066 31.0850 BFGS: 742 15:36:21 -1056.720092 31.1779 BFGS: 743 15:36:21 -1056.808945 31.1541 BFGS: 744 15:36:21 -1056.887079 31.2497 BFGS: 745 15:36:21 -1056.950308 31.1553 BFGS: 746 15:36:21 -1057.006496 31.2958 BFGS: 747 15:36:21 -1057.051414 31.1586 BFGS: 748 15:36:21 -1057.093110 31.3264 BFGS: 749 15:36:21 -1057.128604 31.1899 BFGS: 750 15:36:21 -1057.163047 31.3442 BFGS: 751 15:36:22 -1057.187878 31.1870 BFGS: 752 15:36:22 -1057.214814 31.1113 BFGS: 753 15:36:22 -1057.229848 30.9056 BFGS: 754 15:36:22 -1057.241714 30.6435 BFGS: 755 15:36:22 -1057.252537 30.5510 BFGS: 756 15:36:22 -1057.277771 30.2132 BFGS: 757 15:36:22 -1057.329126 29.8237 BFGS: 758 15:36:22 -1057.411795 29.3721 BFGS: 759 15:36:22 -1057.491260 29.2250 BFGS: 760 15:36:22 -1057.554774 29.2016 BFGS: 761 15:36:22 -1057.610991 29.2648 BFGS: 762 15:36:22 -1057.662987 29.3583 BFGS: 763 15:36:22 -1057.711098 29.4835 BFGS: 764 15:36:22 -1057.755747 29.6210 BFGS: 765 15:36:22 -1057.796976 29.7724 BFGS: 766 15:36:23 -1057.834934 29.9302 BFGS: 767 15:36:23 -1057.869765 30.0927 BFGS: 768 15:36:23 -1057.901649 30.2574 BFGS: 769 15:36:23 -1057.930902 30.4205 BFGS: 770 15:36:23 -1057.957479 30.5848 BFGS: 771 15:36:23 -1057.981949 30.7188 BFGS: 772 15:36:23 -1058.004443 30.8793 BFGS: 773 15:36:23 -1058.025169 31.0078 BFGS: 774 15:36:23 -1058.044250 31.1398 BFGS: 775 15:36:23 -1058.061841 31.2642 BFGS: 776 15:36:23 -1058.077995 31.3792 BFGS: 777 15:36:23 -1058.092703 31.4837 BFGS: 778 15:36:23 -1058.106110 31.5745 BFGS: 779 15:36:23 -1058.118004 31.6539 BFGS: 780 15:36:23 -1058.128590 31.7220 BFGS: 781 15:36:23 -1058.137703 31.7752 BFGS: 782 15:36:24 -1058.145314 31.8141 BFGS: 783 15:36:24 -1058.151233 31.8433 BFGS: 784 15:36:24 -1058.154520 31.8227 BFGS: 785 15:36:24 -1058.156148 31.8207 BFGS: 786 15:36:24 -1058.156956 31.7643 BFGS: 787 15:36:24 -1058.157570 31.6988 BFGS: 788 15:36:24 -1058.157786 31.6513 BFGS: 789 15:36:24 -1058.157921 31.6248 BFGS: 790 15:36:24 -1058.157974 31.6093 BFGS: 791 15:36:24 -1058.158010 31.6078 BFGS: 792 15:36:24 -1058.158018 31.6073 BFGS: 793 15:36:24 -1058.158024 31.6128 BFGS: 794 15:36:24 -1058.158026 31.6198 BFGS: 795 15:36:24 -1058.158027 31.6217 BFGS: 796 15:36:24 -1058.158028 31.6233 BFGS: 797 15:36:24 -1058.158028 31.6230 BFGS: 798 15:36:25 -1058.158028 31.6215 BFGS: 799 15:36:25 -1058.158028 31.6205 BFGS: 800 15:36:25 -1058.158028 31.6192 BFGS: 801 15:36:25 -1058.158028 31.6184 BFGS: 802 15:36:25 -1058.158029 31.6180 BFGS: 803 15:36:25 -1058.158029 31.6177 BFGS: 804 15:36:25 -1058.158029 31.6177 BFGS: 805 15:36:25 -1058.158029 31.6176 BFGS: 806 15:36:25 -1058.158029 31.6175 BFGS: 807 15:36:25 -1058.158029 31.6175 BFGS: 808 15:36:25 -1058.158029 31.6174 BFGS: 809 15:36:25 -1058.158029 31.6173 BFGS: 810 15:36:25 -1058.158029 31.6171 BFGS: 811 15:36:25 -1058.158029 31.6171 BFGS: 812 15:36:25 -1058.158030 31.6171 BFGS: 813 15:36:25 -1058.158031 31.6176 BFGS: 814 15:36:26 -1058.158035 31.6185 BFGS: 815 15:36:26 -1058.158045 31.6207 BFGS: 816 15:36:26 -1058.158070 31.6248 BFGS: 817 15:36:26 -1058.158135 31.6324 BFGS: 818 15:36:26 -1058.158302 31.6502 BFGS: 819 15:36:26 -1058.158681 31.6684 BFGS: 820 15:36:26 -1058.159927 31.7091 BFGS: 821 15:36:26 -1058.162852 31.7743 BFGS: 822 15:36:26 -1058.170653 31.8622 BFGS: 823 15:36:26 -1058.190452 32.0113 BFGS: 824 15:36:26 -1058.241633 32.1529 BFGS: 825 15:36:26 -1058.371830 32.3354 BFGS: 826 15:36:26 -1058.704068 32.1776 BFGS: 827 15:36:26 -1059.367723 31.5593 BFGS: 828 15:36:26 -1060.232036 30.2998 BFGS: 829 15:36:26 -1061.297790 28.6520 BFGS: 830 15:36:27 -1062.373310 26.8040 BFGS: 831 15:36:27 -1063.414231 24.8955 BFGS: 832 15:36:27 -1064.403554 22.9258 BFGS: 833 15:36:27 -1065.328657 20.9506 BFGS: 834 15:36:27 -1066.181132 18.9727 BFGS: 835 15:36:27 -1066.958975 17.0181 BFGS: 836 15:36:27 -1067.660754 15.0670 BFGS: 837 15:36:27 -1068.294527 13.5116 BFGS: 838 15:36:27 -1068.852896 11.9148 BFGS: 839 15:36:27 -1069.324818 10.2586 BFGS: 840 15:36:27 -1069.728778 8.4879 BFGS: 841 15:36:27 -1070.047219 6.6790 BFGS: 842 15:36:27 -1070.286691 4.7531 BFGS: 843 15:36:27 -1070.435720 2.8126 BFGS: 844 15:36:27 -1070.499143 0.5698 BFGS: 845 15:36:27 -1070.500549 0.3930 BFGS: 846 15:36:28 -1070.501328 0.1524 BFGS: 847 15:36:28 -1070.501649 0.0844 BFGS: 848 15:36:28 -1070.501725 0.1343 BFGS: 849 15:36:28 -1070.501747 0.0380 BFGS: 850 15:36:28 -1070.501752 0.0037 BFGS: 851 15:36:28 -1070.501753 0.0033 BFGS: 852 15:36:28 -1070.501753 0.0012 BFGS: 853 15:36:28 -1070.501753 0.0003 BFGS: 854 15:36:28 -1070.501753 0.0002 BFGS: 855 15:36:28 -1070.501753 0.0000 BFGS: 856 15:36:28 -1070.501753 0.0000 BFGS: 857 15:36:28 -1070.501753 0.0000 BFGS: 858 15:36:28 -1070.501753 0.0000 BFGS: 859 15:36:28 -1070.501753 0.0000 BFGS: 860 15:36:28 -1070.501753 0.0000 BFGS: 861 15:36:28 -1070.501753 0.0000 BFGS: 862 15:36:29 -1070.501753 0.0000 BFGS: 863 15:36:29 -1070.501753 0.0000 BFGS: 864 15:36:29 -1070.501753 0.0000 BFGS: 865 15:36:29 -1070.501753 0.0000 BFGS: 866 15:36:29 -1070.501753 0.0000 BFGS: 867 15:36:29 -1070.501753 0.0000 BFGS: 868 15:36:29 -1070.501753 0.0000 Minimization converged after 868 steps. Maximum force component: 6.398752552447783e-09 eV/Angstrom Maximum stress component: 8.552550692223318e-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', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 9.90689568e-01] [1.15581165e-28 0.00000000e+00 1.87204061e-01] [0.00000000e+00 0.00000000e+00 3.07064476e-01] [0.00000000e+00 0.00000000e+00 5.14562394e-01] [1.77102461e-28 0.00000000e+00 6.45806817e-01] [1.71031789e-29 0.00000000e+00 8.84500406e-01] [0.00000000e+00 0.00000000e+00 7.78646295e-01] [3.33333333e-01 6.66666667e-01 6.38618346e-01] [3.33333333e-01 6.66666667e-01 9.31194742e-01] [3.33333333e-01 6.66666667e-01 7.31162092e-01] [3.33333333e-01 6.66666667e-01 5.28921513e-01] [3.33333333e-01 6.66666667e-01 3.93633916e-01] [3.33333333e-01 6.66666667e-01 2.99888590e-01] [6.66666667e-01 3.33333333e-01 8.37709627e-01] [6.66666667e-01 3.33333333e-01 6.52978493e-01] [6.66666667e-01 3.33333333e-01 5.21735897e-01] [6.66666667e-01 3.33333333e-01 4.04335406e-01] [6.66666667e-01 3.33333333e-01 3.14251080e-01] [6.66666667e-01 3.33333333e-01 9.78802900e-01] [0.00000000e+00 0.00000000e+00 2.44944507e-01] [2.89644863e-29 0.00000000e+00 8.14076681e-01] [0.00000000e+00 0.00000000e+00 4.26915903e-01] [0.00000000e+00 0.00000000e+00 7.07752996e-01] [0.00000000e+00 0.00000000e+00 2.59947495e-02] [0.00000000e+00 0.00000000e+00 9.54558582e-01] [0.00000000e+00 0.00000000e+00 5.51219796e-01] [3.33333333e-01 6.66666667e-01 5.83769822e-01] [3.33333333e-01 6.66666667e-01 8.61145488e-01] [3.33333333e-01 6.66666667e-01 4.92255669e-01] [3.33333333e-01 6.66666667e-01 6.75281756e-01] [3.33333333e-01 6.66666667e-01 3.36548353e-01] [3.33333333e-01 6.66666667e-01 2.11851630e-01] [6.66666667e-01 3.33333333e-01 2.77580310e-01] [6.66666667e-01 3.33333333e-01 3.68979826e-01] [6.66666667e-01 3.33333333e-01 4.59663289e-01] [6.66666667e-01 3.33333333e-01 9.07848383e-01] [6.66666667e-01 3.33333333e-01 6.16319855e-01] [6.66666667e-01 3.33333333e-01 7.54613763e-01]] cellpar = Cell([[2.360593112920699, -6.476413109448374e-17, -5.336692402981267e-15], [-1.1802965564603496, 2.04433360378794, -5.895575573876083e-15], [-3.558718114867294e-14, -4.361869451325851e-14, 50.76122557987919]]) forces = [[-3.37622903e-24 -4.13819522e-24 4.81582182e-09] [ 3.41033826e-25 4.18000240e-25 -4.86447490e-10] [ 1.60137949e-24 1.96278774e-24 -2.28419288e-09] [ 2.27962379e-24 2.79410199e-24 -3.25163426e-09] [ 1.07894764e-24 1.32245055e-24 -1.53900092e-09] [-2.17209280e-24 -2.66230281e-24 3.09825305e-09] [-3.96482148e-25 -4.85962448e-25 5.65538463e-10] [ 1.05885607e-24 1.29668984e-24 -1.50966251e-09] [ 8.71565754e-25 1.06826557e-24 -1.24319332e-09] [-1.91925673e-24 -2.35232219e-24 2.73755336e-09] [ 2.21117176e-24 2.71020133e-24 -3.15399492e-09] [-2.31902974e-24 -2.84240130e-24 3.30784254e-09] [-5.61191682e-25 -6.87844549e-25 8.00478618e-10] [ 7.17129212e-26 8.78974930e-26 -1.02290647e-10] [-4.74756896e-25 -5.81902678e-25 6.77188840e-10] [-2.16666972e-24 -2.65565582e-24 3.09051762e-09] [-2.46658737e-24 -3.02326056e-24 3.51831738e-09] [ 3.54239771e-24 4.34186576e-24 -5.05284328e-09] [ 1.46600443e-24 1.79686048e-24 -2.09109514e-09] [-2.89357860e-24 -3.54661755e-24 4.12737372e-09] [ 4.31089309e-24 5.28379947e-24 -6.14901797e-09] [-1.68942820e-24 -2.07070778e-24 2.40978474e-09] [ 1.20732855e-24 1.47963899e-24 -1.72200892e-09] [ 2.98668056e-24 3.66073127e-24 -4.26017348e-09] [-3.88615667e-24 -4.76320617e-24 5.54317789e-09] [-1.73179200e-24 -2.12294050e-24 2.47041039e-09] [ 3.18561385e-25 3.90539190e-25 -4.54449675e-10] [-9.32499146e-25 -1.14295075e-24 1.33010814e-09] [-1.10035553e-24 -1.34839403e-24 1.56935277e-09] [ 1.70027811e-24 2.08400635e-24 -2.42526095e-09] [ 8.58155487e-26 1.05182880e-25 -1.22406504e-10] [-7.03329276e-25 -8.62060547e-25 1.00322237e-09] [-8.35418116e-25 -1.02395993e-24 1.19163266e-09] [ 1.40024658e-24 1.71626203e-24 -1.99729876e-09] [ 4.48597455e-24 5.49839429e-24 -6.39875255e-09] [ 2.43673131e-24 2.98666641e-24 -3.47573097e-09] [-6.98051538e-25 -8.55591700e-25 9.95694249e-10] [-3.13199276e-24 -3.83850595e-24 4.46721880e-09]] stress = [-8.55255069e-11 -8.55255069e-11 4.80254303e-11 1.40683848e-25 2.61113182e-26 -1.29752084e-26] energy per atom = -28.171098752310687 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0