element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_oP84_33_6a_12a_3a Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.5322', '0.4546225', '0.27253777', '0.55779881', '0.94154448', '0.71547666', '0.89024905', '0.92514287', '0.73393199', '0.0038360964', '0.19991421', '0.70781156', '0.33634855', '0.20440315', '0.76282213', '0.67055603', '0.21003991', '0.74314867', '0.2209035', '0.92591145', '0.76349426', '0.38599584', '0.55144423', '0.15767689', '0.17187831', '0.45637921', '0.19647062', '0.07699285', '0.33864624', '0.47147384', '0.079240649', '0.29159226', '0.99905673', '0.049100452', '0.55299299', '0.16427925', '0.39345997', '0.35274244', '0.49435672', '0.50259554', '0.45120814', '0.31294414', '0.42362606', '0.28372279', '0.032955053', '0.33411578', '0.048159256', '0.19299315', '0.22023406', '0.92952261', '0.33824005', '0.22123741', '0.13274123', '0.010836233', '0.24985662', '0.20416559', '0.46558495', '0.74165783', '0.92060323', '0.75905522', '0.07208541', '0.90847481', '0.74106067', '0.40423821', '0.90936278', '0.71093121'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.55779881 0.94154448 0.71547666] [0.89024905 0.92514287 0.73393199] [0.0038361 0.19991421 0.70781156] [0.33634855 0.20440315 0.76282213] [0.67055603 0.21003991 0.74314867] [0.2209035 0.92591145 0.76349426] [0.38599584 0.55144423 0.15767689] [0.17187831 0.45637921 0.19647062] [0.07699285 0.33864624 0.47147384] [0.07924065 0.29159226 0.99905673] [0.04910045 0.55299299 0.16427925] [0.39345997 0.35274244 0.49435672] [0.50259554 0.45120814 0.31294414] [0.42362606 0.28372279 0.03295505] [0.33411578 0.04815926 0.19299315] [0.22023406 0.92952261 0.33824005] [0.22123741 0.13274123 0.01083623] [0.24985662 0.20416559 0.46558495] [0.74165783 0.92060323 0.75905522] [0.07208541 0.90847481 0.74106067] [0.40423821 0.90936278 0.71093121]] spacegroup = 33 cell = [[20.5322, 0, 0], [0, 9.3344, 0], [0, 0, 5.5958]] ========================================= Step Time Energy fmax BFGS: 0 13:24:47 -403.856188 29.3405 BFGS: 1 13:24:48 -434.821411 13.5031 BFGS: 2 13:24:48 -444.178114 20.2750 BFGS: 3 13:24:49 -453.562801 10.2759 BFGS: 4 13:24:49 -459.496612 10.7315 BFGS: 5 13:24:50 -463.694152 5.9245 BFGS: 6 13:24:50 -466.529097 3.3657 BFGS: 7 13:24:50 -467.957313 3.5103 BFGS: 8 13:24:50 -469.123378 3.5324 BFGS: 9 13:24:50 -470.174577 3.5599 BFGS: 10 13:24:51 -471.146076 3.5652 BFGS: 11 13:24:51 -472.065165 3.5628 BFGS: 12 13:24:51 -472.945801 3.5619 BFGS: 13 13:24:51 -473.792519 3.5549 BFGS: 14 13:24:51 -474.611471 3.5519 BFGS: 15 13:24:51 -475.405374 3.5612 BFGS: 16 13:24:51 -476.179939 3.5616 BFGS: 17 13:24:52 -476.940304 3.5803 BFGS: 18 13:24:52 -477.691766 3.5757 BFGS: 19 13:24:52 -478.439339 3.5746 BFGS: 20 13:24:52 -479.186081 3.5903 BFGS: 21 13:24:52 -479.935628 3.5920 BFGS: 22 13:24:53 -480.689095 3.6051 BFGS: 23 13:24:53 -481.448143 3.6152 BFGS: 24 13:24:53 -482.212095 3.6293 BFGS: 25 13:24:53 -482.970799 3.6450 BFGS: 26 13:24:53 -483.729540 3.6629 BFGS: 27 13:24:53 -484.488706 3.6829 BFGS: 28 13:24:54 -485.248655 3.7048 BFGS: 29 13:24:54 -486.020041 3.7272 BFGS: 30 13:24:54 -486.791890 3.7608 BFGS: 31 13:24:54 -487.597289 3.7967 BFGS: 32 13:24:54 -488.400447 3.8409 BFGS: 33 13:24:54 -489.215124 4.0407 BFGS: 34 13:24:55 -490.052951 4.3407 BFGS: 35 13:24:55 -490.929115 4.6776 BFGS: 36 13:24:55 -491.863995 5.0569 BFGS: 37 13:24:55 -492.888363 5.4980 BFGS: 38 13:24:56 -494.051177 5.9874 BFGS: 39 13:24:56 -495.417103 6.6046 BFGS: 40 13:24:56 -496.767630 7.1426 BFGS: 41 13:24:56 -498.024558 7.4818 BFGS: 42 13:24:56 -499.089327 7.6630 BFGS: 43 13:24:56 -500.019525 7.8299 BFGS: 44 13:24:57 -500.886237 8.0157 BFGS: 45 13:24:57 -501.722884 8.2128 BFGS: 46 13:24:57 -502.544584 8.4069 BFGS: 47 13:24:57 -503.359522 8.5897 BFGS: 48 13:24:57 -504.172167 8.7591 BFGS: 49 13:24:57 -504.985320 8.9098 BFGS: 50 13:24:57 -505.799932 9.0377 BFGS: 51 13:24:58 -506.616152 9.1409 BFGS: 52 13:24:58 -507.434488 9.2146 BFGS: 53 13:24:58 -508.254628 9.2610 BFGS: 54 13:24:58 -509.076959 9.2817 BFGS: 55 13:24:58 -509.901712 9.2792 BFGS: 56 13:24:58 -510.730179 9.2539 BFGS: 57 13:24:59 -511.560823 9.2105 BFGS: 58 13:24:59 -512.394842 9.1519 BFGS: 59 13:24:59 -513.231560 9.0839 BFGS: 60 13:24:59 -514.072258 8.9913 BFGS: 61 13:24:59 -514.915153 8.9026 BFGS: 62 13:24:59 -515.760946 8.7931 BFGS: 63 13:25:00 -516.608103 8.6872 BFGS: 64 13:25:00 -517.457042 8.5600 BFGS: 65 13:25:00 -518.305942 8.4515 BFGS: 66 13:25:00 -519.156227 8.3378 BFGS: 67 13:25:01 -520.006180 8.2273 BFGS: 68 13:25:01 -520.857657 8.1078 BFGS: 69 13:25:01 -521.713858 7.9848 BFGS: 70 13:25:01 -522.569732 7.8962 BFGS: 71 13:25:02 -523.424189 8.0830 BFGS: 72 13:25:02 -524.275571 8.2766 BFGS: 73 13:25:02 -525.124079 8.4983 BFGS: 74 13:25:02 -525.965939 8.7091 BFGS: 75 13:25:03 -526.803865 8.9601 BFGS: 76 13:25:03 -527.632497 9.1883 BFGS: 77 13:25:03 -528.456967 9.4571 BFGS: 78 13:25:04 -529.270684 9.7270 BFGS: 79 13:25:04 -530.079164 9.9725 BFGS: 80 13:25:04 -530.880873 10.3037 BFGS: 81 13:25:05 -531.676845 10.5644 BFGS: 82 13:25:05 -532.471058 10.8797 BFGS: 83 13:25:05 -533.264164 11.1967 BFGS: 84 13:25:06 -534.066816 11.5199 BFGS: 85 13:25:06 -534.896410 11.8774 BFGS: 86 13:25:06 -535.820901 12.1469 BFGS: 87 13:25:07 -536.985525 12.6862 BFGS: 88 13:25:07 -537.829919 13.9634 BFGS: 89 13:25:07 -539.263455 13.3827 BFGS: 90 13:25:07 -540.300210 12.7072 BFGS: 91 13:25:08 -541.165658 12.6310 BFGS: 92 13:25:08 -541.995026 12.6294 BFGS: 93 13:25:08 -542.824711 12.6655 BFGS: 94 13:25:08 -543.654084 12.7015 BFGS: 95 13:25:09 -544.483382 12.7420 BFGS: 96 13:25:09 -545.319208 12.7821 BFGS: 97 13:25:09 -546.164912 12.8134 BFGS: 98 13:25:10 -547.012674 12.8547 BFGS: 99 13:25:10 -547.878098 12.8841 BFGS: 100 13:25:10 -548.763295 12.9754 BFGS: 101 13:25:11 -549.712406 12.9793 BFGS: 102 13:25:11 -550.600867 13.0552 BFGS: 103 13:25:11 -551.520532 13.1466 BFGS: 104 13:25:11 -552.541819 13.2828 BFGS: 105 13:25:12 -553.798413 13.4065 BFGS: 106 13:25:12 -555.185591 13.3212 BFGS: 107 13:25:12 -556.564654 13.2601 BFGS: 108 13:25:12 -558.209855 13.2663 BFGS: 109 13:25:13 -559.778164 13.3983 BFGS: 110 13:25:13 -562.564339 13.0608 BFGS: 111 13:25:13 -565.281375 12.7774 BFGS: 112 13:25:14 -568.451592 12.2791 BFGS: 113 13:25:14 -571.417324 14.9404 BFGS: 114 13:25:15 -573.495447 17.7725 BFGS: 115 13:25:15 -575.158175 17.8680 BFGS: 116 13:25:15 -576.982360 17.9256 BFGS: 117 13:25:15 -578.953871 17.4039 BFGS: 118 13:25:15 -580.977434 17.1843 BFGS: 119 13:25:15 -583.002389 16.7679 BFGS: 120 13:25:16 -585.021944 16.4181 BFGS: 121 13:25:16 -587.011788 16.0213 BFGS: 122 13:25:16 -588.948894 15.6821 BFGS: 123 13:25:16 -590.791710 15.3576 BFGS: 124 13:25:16 -592.513986 15.1217 BFGS: 125 13:25:16 -594.132236 14.8713 BFGS: 126 13:25:16 -595.724554 14.5864 BFGS: 127 13:25:17 -597.404768 14.0952 BFGS: 128 13:25:17 -599.473823 13.1007 BFGS: 129 13:25:17 -601.626200 12.1020 BFGS: 130 13:25:17 -603.923599 11.0540 BFGS: 131 13:25:17 -607.005768 11.1880 BFGS: 132 13:25:17 -610.086319 11.4757 BFGS: 133 13:25:17 -613.005961 11.7360 BFGS: 134 13:25:18 -615.851683 11.8593 BFGS: 135 13:25:18 -618.662710 12.3626 BFGS: 136 13:25:18 -620.608305 13.4626 BFGS: 137 13:25:18 -622.678702 13.5425 BFGS: 138 13:25:18 -625.309480 13.3213 BFGS: 139 13:25:18 -628.456135 12.7402 BFGS: 140 13:25:19 -631.300406 13.3568 BFGS: 141 13:25:19 -634.133512 14.2604 BFGS: 142 13:25:19 -636.422068 14.9147 BFGS: 143 13:25:19 -638.978106 15.1571 BFGS: 144 13:25:19 -641.606992 13.8409 BFGS: 145 13:25:19 -643.324608 13.0359 BFGS: 146 13:25:19 -645.663022 12.0245 BFGS: 147 13:25:20 -649.391330 12.0019 BFGS: 148 13:25:20 -653.356430 11.4443 BFGS: 149 13:25:20 -657.324094 10.8704 BFGS: 150 13:25:20 -660.805101 11.1611 BFGS: 151 13:25:20 -664.369082 11.5709 BFGS: 152 13:25:21 -667.671427 12.1139 BFGS: 153 13:25:21 -670.960458 12.7705 BFGS: 154 13:25:21 -674.082039 13.5222 BFGS: 155 13:25:21 -677.179565 14.2001 BFGS: 156 13:25:22 -680.262387 14.4189 BFGS: 157 13:25:22 -683.599974 13.3856 BFGS: 158 13:25:22 -686.585745 12.5438 BFGS: 159 13:25:22 -689.802668 11.2952 BFGS: 160 13:25:22 -693.068252 10.1412 BFGS: 161 13:25:23 -696.231521 9.3575 BFGS: 162 13:25:23 -699.373168 10.1596 BFGS: 163 13:25:23 -702.927198 11.1717 BFGS: 164 13:25:23 -705.340925 11.5704 BFGS: 165 13:25:23 -707.930094 12.5610 BFGS: 166 13:25:24 -711.433447 13.1780 BFGS: 167 13:25:24 -714.583878 13.4687 BFGS: 168 13:25:24 -717.481108 15.8603 BFGS: 169 13:25:24 -720.328745 18.2525 BFGS: 170 13:25:24 -723.193690 20.6368 BFGS: 171 13:25:25 -726.110728 23.0555 BFGS: 172 13:25:25 -729.157029 25.3489 BFGS: 173 13:25:25 -731.914786 27.0139 BFGS: 174 13:25:25 -733.976387 27.6206 BFGS: 175 13:25:25 -735.801789 27.8590 BFGS: 176 13:25:26 -737.553896 27.7998 BFGS: 177 13:25:26 -739.320282 27.7181 BFGS: 178 13:25:26 -741.078466 27.3671 BFGS: 179 13:25:26 -742.907764 27.1445 BFGS: 180 13:25:27 -744.724471 26.5479 BFGS: 181 13:25:27 -746.652099 26.1515 BFGS: 182 13:25:27 -748.561958 25.4490 BFGS: 183 13:25:27 -750.510147 24.7324 BFGS: 184 13:25:28 -752.453007 23.9247 BFGS: 185 13:25:28 -754.387762 23.0405 BFGS: 186 13:25:28 -756.297011 22.0892 BFGS: 187 13:25:29 -758.206595 21.0824 BFGS: 188 13:25:29 -760.060026 20.0438 BFGS: 189 13:25:29 -761.962029 18.9597 BFGS: 190 13:25:29 -763.729562 17.8790 BFGS: 191 13:25:29 -765.549535 16.7862 BFGS: 192 13:25:29 -767.234061 15.7154 BFGS: 193 13:25:30 -768.888338 15.0916 BFGS: 194 13:25:30 -770.447440 14.8482 BFGS: 195 13:25:30 -771.945999 14.4339 BFGS: 196 13:25:30 -773.407174 13.9496 BFGS: 197 13:25:30 -774.831311 13.4174 BFGS: 198 13:25:30 -776.256785 12.8666 BFGS: 199 13:25:31 -777.674284 12.6965 BFGS: 200 13:25:31 -779.094958 12.8075 BFGS: 201 13:25:31 -780.507059 13.0163 BFGS: 202 13:25:31 -781.896757 13.0728 BFGS: 203 13:25:31 -783.260332 13.1665 BFGS: 204 13:25:31 -784.598500 13.0434 BFGS: 205 13:25:32 -785.951484 13.0005 BFGS: 206 13:25:32 -787.316388 12.7058 BFGS: 207 13:25:32 -788.736455 12.6010 BFGS: 208 13:25:32 -790.160934 12.1913 BFGS: 209 13:25:32 -791.648840 12.0219 BFGS: 210 13:25:33 -793.135750 11.6284 BFGS: 211 13:25:33 -794.668810 11.3221 BFGS: 212 13:25:33 -796.227713 11.0076 BFGS: 213 13:25:33 -797.779091 10.5802 BFGS: 214 13:25:33 -799.398651 10.2997 BFGS: 215 13:25:33 -800.955926 9.8374 BFGS: 216 13:25:34 -802.567346 9.4612 BFGS: 217 13:25:34 -804.145874 9.0481 BFGS: 218 13:25:34 -805.733166 8.6275 BFGS: 219 13:25:34 -807.298321 8.2233 BFGS: 220 13:25:34 -808.853801 7.8136 BFGS: 221 13:25:34 -810.386477 8.0913 BFGS: 222 13:25:35 -811.898509 8.6705 BFGS: 223 13:25:35 -813.384088 9.2817 BFGS: 224 13:25:35 -814.840523 9.8876 BFGS: 225 13:25:35 -816.266536 10.4686 BFGS: 226 13:25:35 -817.650790 10.9578 BFGS: 227 13:25:35 -819.010835 11.3608 BFGS: 228 13:25:36 -820.321280 11.5740 BFGS: 229 13:25:36 -821.640073 11.6828 BFGS: 230 13:25:36 -822.920471 11.5368 BFGS: 231 13:25:36 -824.274000 11.3560 BFGS: 232 13:25:36 -825.632490 10.9554 BFGS: 233 13:25:36 -827.127513 10.6431 BFGS: 234 13:25:37 -828.707353 10.1520 BFGS: 235 13:25:37 -830.506611 10.0503 BFGS: 236 13:25:37 -832.406712 9.2836 BFGS: 237 13:25:37 -834.289935 10.1075 BFGS: 238 13:25:37 -836.137402 9.3963 BFGS: 239 13:25:37 -837.975248 9.9882 BFGS: 240 13:25:38 -839.911623 10.1771 BFGS: 241 13:25:38 -841.912165 10.4314 BFGS: 242 13:25:38 -843.958617 11.2347 BFGS: 243 13:25:38 -845.953281 11.8459 BFGS: 244 13:25:38 -847.812873 11.7151 BFGS: 245 13:25:39 -849.689109 11.3874 BFGS: 246 13:25:39 -851.411668 10.8980 BFGS: 247 13:25:39 -853.174571 10.4078 BFGS: 248 13:25:39 -854.799501 9.9143 BFGS: 249 13:25:40 -856.372911 9.4852 BFGS: 250 13:25:40 -857.791945 9.0265 BFGS: 251 13:25:40 -859.171033 8.6591 BFGS: 252 13:25:40 -860.345871 8.0065 BFGS: 253 13:25:40 -861.460580 6.9847 BFGS: 254 13:25:40 -862.331185 7.0031 BFGS: 255 13:25:40 -863.162181 7.5111 BFGS: 256 13:25:40 -863.964865 8.0308 BFGS: 257 13:25:41 -864.668825 8.2340 BFGS: 258 13:25:41 -865.358206 8.2581 BFGS: 259 13:25:41 -865.990105 8.1360 BFGS: 260 13:25:41 -866.610406 7.9055 BFGS: 261 13:25:41 -867.189072 7.6812 BFGS: 262 13:25:41 -867.756107 7.3810 BFGS: 263 13:25:42 -868.292908 7.1571 BFGS: 264 13:25:42 -868.815718 6.8754 BFGS: 265 13:25:42 -869.320828 6.6795 BFGS: 266 13:25:42 -869.810807 6.4518 BFGS: 267 13:25:42 -870.290642 6.2923 BFGS: 268 13:25:42 -870.757326 6.1118 BFGS: 269 13:25:43 -871.217332 5.9849 BFGS: 270 13:25:43 -871.665718 5.8983 BFGS: 271 13:25:43 -872.109113 5.8653 BFGS: 272 13:25:43 -872.542156 5.8364 BFGS: 273 13:25:43 -872.970961 5.7998 BFGS: 274 13:25:43 -873.390733 5.7698 BFGS: 275 13:25:44 -873.806362 5.7288 BFGS: 276 13:25:44 -874.213549 5.6940 BFGS: 277 13:25:44 -874.616830 5.6489 BFGS: 278 13:25:44 -875.011300 5.6089 BFGS: 279 13:25:45 -875.402170 5.5602 BFGS: 280 13:25:45 -875.785297 5.5164 BFGS: 281 13:25:45 -876.163944 5.4653 BFGS: 282 13:25:45 -876.535926 5.4186 BFGS: 283 13:25:46 -876.903884 5.3667 BFGS: 284 13:25:46 -877.265150 5.3172 BFGS: 285 13:25:46 -877.621910 5.2640 BFGS: 286 13:25:47 -877.972587 5.2127 BFGS: 287 13:25:47 -878.318661 5.1587 BFGS: 288 13:25:47 -878.658822 5.1068 BFGS: 289 13:25:48 -878.994458 5.0527 BFGS: 290 13:25:48 -879.324453 5.0008 BFGS: 291 13:25:48 -879.650117 4.9469 BFGS: 292 13:25:48 -879.969638 4.8949 BFGS: 293 13:25:48 -880.285445 4.8418 BFGS: 294 13:25:49 -880.595650 4.8385 BFGS: 295 13:25:49 -880.901965 4.8342 BFGS: 296 13:25:49 -881.202899 4.8293 BFGS: 297 13:25:49 -881.500619 4.8181 BFGS: 298 13:25:49 -881.792931 4.8171 BFGS: 299 13:25:49 -882.081990 4.8099 BFGS: 300 13:25:50 -882.366143 4.8049 BFGS: 301 13:25:50 -882.647352 4.7991 BFGS: 302 13:25:50 -882.923848 4.7911 BFGS: 303 13:25:50 -883.197400 4.7845 BFGS: 304 13:25:50 -883.466565 4.7760 BFGS: 305 13:25:50 -883.733113 4.7686 BFGS: 306 13:25:51 -883.995557 4.7596 BFGS: 307 13:25:51 -884.255551 4.7521 BFGS: 308 13:25:51 -884.511476 4.7425 BFGS: 309 13:25:51 -884.765666 4.7336 BFGS: 310 13:25:51 -885.015872 4.7249 BFGS: 311 13:25:51 -885.264089 4.7122 BFGS: 312 13:25:52 -885.508345 4.7045 BFGS: 313 13:25:52 -885.751023 4.6951 BFGS: 314 13:25:52 -885.989756 4.6849 BFGS: 315 13:25:52 -886.227344 4.6762 BFGS: 316 13:25:52 -886.461529 4.6649 BFGS: 317 13:25:52 -886.694115 4.6560 BFGS: 318 13:25:53 -886.923357 4.6412 BFGS: 319 13:25:53 -887.151020 4.6327 BFGS: 320 13:25:53 -887.375300 4.6172 BFGS: 321 13:25:53 -887.598165 4.6069 BFGS: 322 13:25:53 -887.817522 4.5893 BFGS: 323 13:25:53 -888.035453 4.5758 BFGS: 324 13:25:54 -888.250168 4.5577 BFGS: 325 13:25:54 -888.463437 4.5431 BFGS: 326 13:25:54 -888.673233 4.5226 BFGS: 327 13:25:54 -888.881743 4.5064 BFGS: 328 13:25:54 -889.086907 4.4838 BFGS: 329 13:25:55 -889.290450 4.4662 BFGS: 330 13:25:55 -889.490398 4.4419 BFGS: 331 13:25:55 -889.688889 4.4234 BFGS: 332 13:25:55 -889.883956 4.3972 BFGS: 333 13:25:55 -890.077239 4.3781 BFGS: 334 13:25:55 -890.267157 4.3500 BFGS: 335 13:25:56 -890.454646 4.3293 BFGS: 336 13:25:56 -890.638944 4.2986 BFGS: 337 13:25:56 -890.820834 4.2770 BFGS: 338 13:25:56 -890.999223 4.2469 BFGS: 339 13:25:56 -891.175350 4.2250 BFGS: 340 13:25:57 -891.347791 4.1935 BFGS: 341 13:25:57 -891.517545 4.1714 BFGS: 342 13:25:57 -891.683757 4.1388 BFGS: 343 13:25:57 -891.847127 4.1170 BFGS: 344 13:25:57 -892.006921 4.0844 BFGS: 345 13:25:57 -892.163593 4.0636 BFGS: 346 13:25:58 -892.316933 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3071 13:32:07 -1696.617493 1.7717 BFGS: 3072 13:32:07 -1696.645864 1.7555 BFGS: 3073 13:32:08 -1696.673815 1.7395 BFGS: 3074 13:32:08 -1696.701486 1.7235 BFGS: 3075 13:32:08 -1696.728800 1.7075 BFGS: 3076 13:32:08 -1696.755760 1.6916 BFGS: 3077 13:32:08 -1696.782144 1.6761 BFGS: 3078 13:32:08 -1696.808057 1.6610 BFGS: 3079 13:32:08 -1696.831838 1.6481 BFGS: 3080 13:32:08 -1696.856538 1.6341 BFGS: 3081 13:32:09 -1696.881487 1.6191 BFGS: 3082 13:32:09 -1696.906287 1.6041 BFGS: 3083 13:32:09 -1696.930813 1.5893 BFGS: 3084 13:32:09 -1696.955066 1.5745 BFGS: 3085 13:32:09 -1696.978740 1.5601 BFGS: 3086 13:32:09 -1697.002123 1.5460 BFGS: 3087 13:32:09 -1697.025273 1.5319 BFGS: 3088 13:32:09 -1697.048187 1.5178 BFGS: 3089 13:32:10 -1697.070857 1.5038 BFGS: 3090 13:32:10 -1697.093252 1.4898 BFGS: 3091 13:32:10 -1697.115355 1.4761 BFGS: 3092 13:32:10 -1697.136998 1.4627 BFGS: 3093 13:32:10 -1697.158433 1.4496 BFGS: 3094 13:32:10 -1697.179658 1.4361 BFGS: 3095 13:32:10 -1697.200592 1.4228 BFGS: 3096 13:32:10 -1697.221225 1.4096 BFGS: 3097 13:32:11 -1697.241621 1.3965 BFGS: 3098 13:32:11 -1697.261671 1.3837 BFGS: 3099 13:32:11 -1697.281521 1.3709 BFGS: 3100 13:32:11 -1697.301046 1.3581 BFGS: 3101 13:32:11 -1697.320412 1.3456 BFGS: 3102 13:32:11 -1697.339496 1.3331 BFGS: 3103 13:32:11 -1697.358296 1.3207 BFGS: 3104 13:32:11 -1697.376854 1.3083 BFGS: 3105 13:32:12 -1697.395167 1.2961 BFGS: 3106 13:32:12 -1697.412977 1.2846 BFGS: 3107 13:32:12 -1697.430705 1.2728 BFGS: 3108 13:32:12 -1697.448216 1.2610 BFGS: 3109 13:32:12 -1697.465519 1.2492 BFGS: 3110 13:32:12 -1697.482599 1.2376 BFGS: 3111 13:32:12 -1697.499454 1.2260 BFGS: 3112 13:32:12 -1697.516083 1.2145 BFGS: 3113 13:32:12 -1697.532362 1.2034 BFGS: 3114 13:32:13 -1697.548143 1.1928 BFGS: 3115 13:32:13 -1697.563853 1.1821 BFGS: 3116 13:32:13 -1697.579477 1.1711 BFGS: 3117 13:32:13 -1697.594945 1.1602 BFGS: 3118 13:32:13 -1697.610073 1.1496 BFGS: 3119 13:32:14 -1697.625130 1.1390 BFGS: 3120 13:32:14 -1697.639825 1.1286 BFGS: 3121 13:32:14 -1697.654440 1.1182 BFGS: 3122 13:32:14 -1697.668882 1.1077 BFGS: 3123 13:32:14 -1697.683025 1.0976 BFGS: 3124 13:32:15 -1697.696892 1.0883 BFGS: 3125 13:32:15 -1697.710690 1.0786 BFGS: 3126 13:32:15 -1697.724355 1.0686 BFGS: 3127 13:32:15 -1697.737852 1.0587 BFGS: 3128 13:32:15 -1697.751174 1.0488 BFGS: 3129 13:32:15 -1697.764159 1.0393 BFGS: 3130 13:32:15 -1697.777046 1.0297 BFGS: 3131 13:32:15 -1697.789757 1.0201 BFGS: 3132 13:32:16 -1697.802231 1.0110 BFGS: 3133 13:32:16 -1697.814594 1.0017 BFGS: 3134 13:32:16 -1697.826793 0.9923 BFGS: 3135 13:32:16 -1697.838712 0.9833 BFGS: 3136 13:32:16 -1697.850536 0.9743 BFGS: 3137 13:32:16 -1697.862215 0.9652 BFGS: 3138 13:32:16 -1697.873592 0.9565 BFGS: 3139 13:32:16 -1697.884885 0.9477 BFGS: 3140 13:32:16 -1697.896033 0.9389 BFGS: 3141 13:32:17 -1697.906939 0.9304 BFGS: 3142 13:32:17 -1697.917762 0.9220 BFGS: 3143 13:32:17 -1697.928346 0.9138 BFGS: 3144 13:32:17 -1697.938853 0.9055 BFGS: 3145 13:32:17 -1697.949180 0.8974 BFGS: 3146 13:32:17 -1697.959401 0.8892 BFGS: 3147 13:32:17 -1697.969442 0.8814 BFGS: 3148 13:32:17 -1697.979244 0.8731 BFGS: 3149 13:32:18 -1697.988988 0.8650 BFGS: 3150 13:32:18 -1697.998518 0.8577 BFGS: 3151 13:32:18 -1698.007961 0.8499 BFGS: 3152 13:32:18 -1698.017169 0.8423 BFGS: 3153 13:32:18 -1698.026400 0.8356 BFGS: 3154 13:32:18 -1698.035433 0.8309 BFGS: 3155 13:32:18 -1698.044263 0.8251 BFGS: 3156 13:32:18 -1698.053014 0.8199 BFGS: 3157 13:32:18 -1698.061554 0.8147 BFGS: 3158 13:32:18 -1698.069956 0.8100 BFGS: 3159 13:32:19 -1698.078278 0.8049 BFGS: 3160 13:32:19 -1698.086424 0.7999 BFGS: 3161 13:32:19 -1698.094510 0.7951 BFGS: 3162 13:32:19 -1698.102425 0.7902 BFGS: 3163 13:32:19 -1698.110168 0.7860 BFGS: 3164 13:32:19 -1698.117783 0.7805 BFGS: 3165 13:32:19 -1698.125272 0.7760 BFGS: 3166 13:32:19 -1698.132712 0.7711 BFGS: 3167 13:32:20 -1698.140023 0.7663 BFGS: 3168 13:32:20 -1698.147240 0.7615 BFGS: 3169 13:32:20 -1698.154230 0.7568 BFGS: 3170 13:32:20 -1698.161173 0.7522 BFGS: 3171 13:32:20 -1698.167943 0.7474 BFGS: 3172 13:32:20 -1698.174661 0.7428 BFGS: 3173 13:32:20 -1698.181278 0.7381 BFGS: 3174 13:32:20 -1698.187800 0.7335 BFGS: 3175 13:32:21 -1698.194222 0.7291 BFGS: 3176 13:32:21 -1698.200510 0.7247 BFGS: 3177 13:32:21 -1698.206714 0.7201 BFGS: 3178 13:32:21 -1698.212806 0.7155 BFGS: 3179 13:32:21 -1698.218792 0.7108 BFGS: 3180 13:32:21 -1698.224673 0.7062 BFGS: 3181 13:32:21 -1698.230410 0.7018 BFGS: 3182 13:32:22 -1698.236032 0.6970 BFGS: 3183 13:32:22 -1698.241576 0.6926 BFGS: 3184 13:32:22 -1698.247025 0.6881 BFGS: 3185 13:32:22 -1698.252257 0.6838 BFGS: 3186 13:32:22 -1698.257465 0.6797 BFGS: 3187 13:32:23 -1698.262588 0.6752 BFGS: 3188 13:32:23 -1698.267549 0.6726 BFGS: 3189 13:32:23 -1698.272464 0.6713 BFGS: 3190 13:32:23 -1698.277297 0.6700 BFGS: 3191 13:32:23 -1698.282046 0.6687 BFGS: 3192 13:32:23 -1698.286705 0.6673 BFGS: 3193 13:32:23 -1698.291276 0.6659 BFGS: 3194 13:32:24 -1698.295739 0.6645 BFGS: 3195 13:32:24 -1698.300101 0.6630 BFGS: 3196 13:32:24 -1698.304370 0.6617 BFGS: 3197 13:32:24 -1698.308566 0.6602 BFGS: 3198 13:32:24 -1698.312687 0.6588 BFGS: 3199 13:32:24 -1698.316711 0.6574 BFGS: 3200 13:32:24 -1698.320635 0.6560 BFGS: 3201 13:32:24 -1698.324496 0.6545 BFGS: 3202 13:32:25 -1698.328254 0.6528 BFGS: 3203 13:32:25 -1698.331930 0.6513 BFGS: 3204 13:32:25 -1698.335534 0.6497 BFGS: 3205 13:32:25 -1698.339056 0.6481 BFGS: 3206 13:32:25 -1698.342497 0.6465 BFGS: 3207 13:32:25 -1698.345857 0.6449 BFGS: 3208 13:32:25 -1698.349128 0.6433 BFGS: 3209 13:32:25 -1698.352324 0.6416 BFGS: 3210 13:32:25 -1698.355408 0.6400 BFGS: 3211 13:32:25 -1698.358428 0.6385 BFGS: 3212 13:32:25 -1698.361382 0.6368 BFGS: 3213 13:32:25 -1698.364267 0.6351 BFGS: 3214 13:32:26 -1698.367064 0.6333 BFGS: 3215 13:32:26 -1698.369796 0.6315 BFGS: 3216 13:32:26 -1698.372461 0.6297 BFGS: 3217 13:32:26 -1698.375059 0.6279 BFGS: 3218 13:32:26 -1698.377565 0.6262 BFGS: 3219 13:32:26 -1698.380004 0.6245 BFGS: 3220 13:32:26 -1698.382364 0.6228 BFGS: 3221 13:32:26 -1698.384679 0.6209 BFGS: 3222 13:32:26 -1698.386850 0.6186 BFGS: 3223 13:32:27 -1698.389036 0.6171 BFGS: 3224 13:32:27 -1698.391129 0.6155 BFGS: 3225 13:32:27 -1698.393189 0.6136 BFGS: 3226 13:32:27 -1698.395189 0.6117 BFGS: 3227 13:32:27 -1698.397133 0.6097 BFGS: 3228 13:32:27 -1698.399005 0.6078 BFGS: 3229 13:32:27 -1698.400826 0.6058 BFGS: 3230 13:32:27 -1698.402576 0.6039 BFGS: 3231 13:32:27 -1698.404230 0.6016 BFGS: 3232 13:32:27 -1698.405855 0.5998 BFGS: 3233 13:32:28 -1698.407421 0.5979 BFGS: 3234 13:32:28 -1698.408923 0.5960 BFGS: 3235 13:32:28 -1698.410371 0.5940 BFGS: 3236 13:32:28 -1698.411759 0.5920 BFGS: 3237 13:32:28 -1698.413086 0.5899 BFGS: 3238 13:32:28 -1698.414354 0.5879 BFGS: 3239 13:32:28 -1698.415567 0.5859 BFGS: 3240 13:32:29 -1698.416717 0.5839 BFGS: 3241 13:32:29 -1698.417807 0.5818 BFGS: 3242 13:32:29 -1698.418838 0.5798 BFGS: 3243 13:32:29 -1698.419811 0.5777 BFGS: 3244 13:32:29 -1698.420720 0.5757 BFGS: 3245 13:32:29 -1698.421576 0.5737 BFGS: 3246 13:32:29 -1698.422376 0.5716 BFGS: 3247 13:32:29 -1698.423121 0.5694 BFGS: 3248 13:32:29 -1698.423813 0.5673 BFGS: 3249 13:32:29 -1698.424458 0.5651 BFGS: 3250 13:32:29 -1698.425050 0.5629 BFGS: 3251 13:32:30 -1698.425591 0.5609 BFGS: 3252 13:32:30 -1698.426084 0.5587 BFGS: 3253 13:32:30 -1698.426527 0.5564 BFGS: 3254 13:32:30 -1698.426925 0.5542 BFGS: 3255 13:32:30 -1698.427272 0.5519 BFGS: 3256 13:32:30 -1698.427569 0.5497 BFGS: 3257 13:32:30 -1698.427824 0.5474 BFGS: 3258 13:32:30 -1698.428030 0.5452 BFGS: 3259 13:32:31 -1698.428191 0.5429 BFGS: 3260 13:32:31 -1698.428307 0.5406 BFGS: 3261 13:32:31 -1698.428386 0.5384 BFGS: 3262 13:32:31 -1698.428432 0.5363 BFGS: 3263 13:32:31 -1698.428452 0.5354 BFGS: 3264 13:32:31 -1698.428474 0.5329 BFGS: 3265 13:32:31 -1698.428484 0.5332 BFGS: 3266 13:32:31 -1698.428510 0.5353 BFGS: 3267 13:32:32 -1698.428520 0.5341 BFGS: 3268 13:32:32 -1698.428523 0.5326 BFGS: 3269 13:32:32 -1698.428525 0.5323 BFGS: 3270 13:32:32 -1698.428528 0.5317 BFGS: 3271 13:32:32 -1698.428529 0.5314 BFGS: 3272 13:32:32 -1698.428530 0.5315 BFGS: 3273 13:32:32 -1698.428531 0.5317 BFGS: 3274 13:32:32 -1698.428532 0.5320 BFGS: 3275 13:32:33 -1698.428536 0.5324 BFGS: 3276 13:32:33 -1698.428543 0.5328 BFGS: 3277 13:32:33 -1698.428559 0.5330 BFGS: 3278 13:32:33 -1698.428593 0.5326 BFGS: 3279 13:32:33 -1698.428659 0.5309 BFGS: 3280 13:32:33 -1698.428776 0.5290 BFGS: 3281 13:32:33 -1698.429075 0.5251 BFGS: 3282 13:32:33 -1698.429561 0.5220 BFGS: 3283 13:32:34 -1698.430409 0.5184 BFGS: 3284 13:32:34 -1698.432169 0.5143 BFGS: 3285 13:32:34 -1698.435055 0.5182 BFGS: 3286 13:32:34 -1698.439910 0.5276 BFGS: 3287 13:32:34 -1698.444539 0.5073 BFGS: 3288 13:32:34 -1698.451302 0.5153 BFGS: 3289 13:32:34 -1698.460376 0.5270 BFGS: 3290 13:32:35 -1698.475393 0.5501 BFGS: 3291 13:32:35 -1698.506113 0.7289 BFGS: 3292 13:32:35 -1698.544071 0.9137 BFGS: 3293 13:32:35 -1698.611854 1.2084 BFGS: 3294 13:32:35 -1698.665220 1.3853 BFGS: 3295 13:32:35 -1698.743465 1.5832 BFGS: 3296 13:32:35 -1698.818169 1.7149 BFGS: 3297 13:32:35 -1698.908614 1.8272 BFGS: 3298 13:32:35 -1698.996609 1.8936 BFGS: 3299 13:32:35 -1699.087601 1.9295 BFGS: 3300 13:32:36 -1699.182254 1.9405 BFGS: 3301 13:32:36 -1699.278514 1.9286 BFGS: 3302 13:32:36 -1699.367558 1.9032 BFGS: 3303 13:32:36 -1699.466119 1.8535 BFGS: 3304 13:32:36 -1699.503099 1.8325 BFGS: 3305 13:32:36 -1699.558321 1.7885 BFGS: 3306 13:32:36 -1699.602021 1.7541 BFGS: 3307 13:32:36 -1699.692123 1.6666 BFGS: 3308 13:32:37 -1699.761225 1.5900 BFGS: 3309 13:32:37 -1699.841596 1.4884 BFGS: 3310 13:32:37 -1699.908923 1.3926 BFGS: 3311 13:32:37 -1699.980974 1.2738 BFGS: 3312 13:32:37 -1700.046430 1.1458 BFGS: 3313 13:32:37 -1700.106423 1.0086 BFGS: 3314 13:32:37 -1700.158849 0.8684 BFGS: 3315 13:32:37 -1700.204272 0.7243 BFGS: 3316 13:32:37 -1700.242202 0.5781 BFGS: 3317 13:32:38 -1700.272622 0.4339 BFGS: 3318 13:32:38 -1700.295856 0.2925 BFGS: 3319 13:32:38 -1700.311466 0.1664 BFGS: 3320 13:32:38 -1700.318395 0.0961 BFGS: 3321 13:32:38 -1700.323138 0.0528 BFGS: 3322 13:32:38 -1700.325090 0.0374 BFGS: 3323 13:32:38 -1700.326775 0.0324 BFGS: 3324 13:32:39 -1700.327123 0.0389 BFGS: 3325 13:32:39 -1700.327335 0.0328 BFGS: 3326 13:32:39 -1700.327378 0.0223 BFGS: 3327 13:32:39 -1700.327406 0.0052 BFGS: 3328 13:32:39 -1700.327409 0.0019 BFGS: 3329 13:32:39 -1700.327410 0.0014 BFGS: 3330 13:32:39 -1700.327411 0.0011 BFGS: 3331 13:32:40 -1700.327411 0.0006 BFGS: 3332 13:32:40 -1700.327411 0.0003 BFGS: 3333 13:32:40 -1700.327411 0.0002 BFGS: 3334 13:32:40 -1700.327411 0.0001 BFGS: 3335 13:32:40 -1700.327411 0.0000 BFGS: 3336 13:32:40 -1700.327411 0.0000 BFGS: 3337 13:32:40 -1700.327411 0.0000 BFGS: 3338 13:32:40 -1700.327411 0.0000 BFGS: 3339 13:32:40 -1700.327411 0.0000 BFGS: 3340 13:32:40 -1700.327411 0.0000 BFGS: 3341 13:32:41 -1700.327411 0.0000 BFGS: 3342 13:32:41 -1700.327411 0.0000 BFGS: 3343 13:32:41 -1700.327411 0.0000 BFGS: 3344 13:32:41 -1700.327411 0.0000 BFGS: 3345 13:32:41 -1700.327411 0.0000 BFGS: 3346 13:32:41 -1700.327411 0.0000 BFGS: 3347 13:32:41 -1700.327411 0.0000 BFGS: 3348 13:32:42 -1700.327411 0.0000 BFGS: 3349 13:32:42 -1700.327411 0.0000 BFGS: 3350 13:32:42 -1700.327411 0.0000 Minimization converged after 3350 steps. Maximum force component: 7.993606977245271e-09 eV/Angstrom Maximum stress component: 8.770219327093154e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.59096762 0.05742715 0.30919677] [0.40903238 0.94257285 0.80919677] [0.09096762 0.44257285 0.30919677] [0.90903238 0.55742715 0.80919677] [0.8930781 0.99208438 0.80640679] [0.1069219 0.00791562 0.30640679] [0.3930781 0.50791562 0.80640679] [0.6069219 0.49208438 0.30640679] [0.76238431 0.84844183 0.80759031] [0.23761569 0.15155817 0.30759031] [0.26238431 0.65155817 0.80759031] [0.73761569 0.34844183 0.30759031] [0.16027388 0.27487291 0.8076829 ] [0.83972612 0.72512709 0.3076829 ] [0.66027388 0.22512709 0.8076829 ] [0.33972612 0.77487291 0.3076829 ] [0.58867344 0.7748979 0.80773487] [0.41132656 0.2251021 0.30773487] [0.08867344 0.7251021 0.80773487] [0.91132656 0.2748979 0.30773487] [0.31774786 0.18156781 0.80760118] [0.68225214 0.81843219 0.30760118] [0.81774786 0.31843219 0.80760118] [0.18225214 0.68156781 0.30760118] [0.49074127 0.6661212 0.81286282] [0.50925873 0.3338788 0.31286282] [0.99074127 0.8338788 0.81286282] [0.00925873 0.1661212 0.31286282] [0.48068158 0.21457022 0.19479225] [0.51931842 0.78542978 0.69479225] [0.98068158 0.28542978 0.19479225] [0.01931842 0.71457022 0.69479225] [0.99864152 0.97468556 0.37557038] [0.00135848 0.02531444 0.87557038] [0.49864152 0.52531444 0.37557038] [0.50135848 0.47468556 0.87557038] [0.02320872 0.01713585 0.13304458] [0.97679128 0.98286415 0.63304458] [0.52320872 0.48286415 0.13304458] [0.47679128 0.51713585 0.63304458] [0.00593549 0.12945012 0.60953419] [0.99406451 0.87054988 0.10953419] [0.50593549 0.37054988 0.60953419] [0.49406451 0.62945012 0.10953419] [0.48226737 0.42563754 0.13200526] [0.51773263 0.57436246 0.63200526] [0.98226737 0.07436246 0.13200526] [0.01773263 0.92563754 0.63200526] [0.47294653 0.36199451 0.42210325] [0.52705347 0.63800549 0.92210325] [0.97294653 0.13800549 0.42210325] [0.02705347 0.86199451 0.92210325] [0.54427498 0.30171038 0.19143867] [0.45572502 0.69828962 0.69143867] [0.04427498 0.19828962 0.19143867] [0.95572502 0.80171038 0.69143867] [0.51049254 0.29446982 0.01383532] [0.48950746 0.70553018 0.51383532] [0.01049254 0.20553018 0.01383532] [0.98950746 0.79446982 0.51383532] [0.49415552 0.18284949 0.48785372] [0.50584448 0.81715051 0.98785372] [0.99415552 0.31715051 0.48785372] [0.00584448 0.68284949 0.98785372] [0.51815411 0.13764401 0.22815352] [0.48184589 0.86235599 0.72815352] [0.01815411 0.36235599 0.22815352] [0.98184589 0.63764401 0.72815352] [0.53375384 0.22838477 0.49062287] [0.46624616 0.77161523 0.99062287] [0.03375384 0.27161523 0.49062287] [0.96624616 0.72838477 0.99062287] [0.48126533 0.93895999 0.31064304] [0.51873467 0.06104001 0.81064304] [0.98126533 0.56104001 0.31064304] [0.01873467 0.43895999 0.81064304] [0.96412691 0.22972821 0.81136953] [0.03587309 0.77027179 0.31136953] [0.46412691 0.27027179 0.81136953] [0.53587309 0.72972821 0.31136953] [0.44790838 0.60760958 0.30020082] [0.55209162 0.39239042 0.80020082] [0.94790838 0.89239042 0.30020082] [0.05209162 0.10760958 0.80020082]] cellpar = Cell([32.46364526668629, 6.130664660562012, 4.1515255276663705]) forces = [[-2.62247147e-09 1.22261734e-09 -1.66347391e-09] [ 2.62247147e-09 -1.22261734e-09 -1.66347391e-09] [-2.62247147e-09 -1.22261734e-09 -1.66347391e-09] [ 2.62247147e-09 1.22261734e-09 -1.66347391e-09] [-2.80872378e-09 -8.49178537e-10 7.36123426e-10] [ 2.80872378e-09 8.49178537e-10 7.36123426e-10] [-2.80872378e-09 8.49178537e-10 7.36123426e-10] [ 2.80872378e-09 -8.49178537e-10 7.36123426e-10] [ 1.49043996e-09 -1.98917148e-10 -4.54805754e-10] [-1.49043996e-09 1.98917148e-10 -4.54805754e-10] [ 1.49043996e-09 1.98917148e-10 -4.54805754e-10] [-1.49043996e-09 -1.98917148e-10 -4.54805754e-10] [ 4.53504178e-10 -2.62713270e-09 4.95892290e-09] [-4.53504178e-10 2.62713270e-09 4.95892290e-09] [ 4.53504178e-10 2.62713270e-09 4.95892290e-09] [-4.53504178e-10 -2.62713270e-09 4.95892290e-09] [-3.74266722e-10 -4.74350115e-10 1.50128798e-10] [ 3.74266722e-10 4.74350115e-10 1.50128798e-10] [-3.74266722e-10 4.74350115e-10 1.50128798e-10] [ 3.74266722e-10 -4.74350115e-10 1.50128798e-10] [-1.69099866e-09 1.58853182e-09 -1.09292128e-09] [ 1.69099866e-09 -1.58853182e-09 -1.09292128e-09] [-1.69099866e-09 -1.58853182e-09 -1.09292128e-09] [ 1.69099866e-09 1.58853182e-09 -1.09292128e-09] [ 1.40625625e-09 -7.97581993e-09 -4.81752023e-09] [-1.40625625e-09 7.97581993e-09 -4.81752023e-09] [ 1.40625625e-09 7.97581993e-09 -4.81752023e-09] [-1.40625625e-09 -7.97581993e-09 -4.81752023e-09] [ 8.82776184e-10 -2.20838089e-09 4.39628684e-09] [-8.82776184e-10 2.20838089e-09 4.39628684e-09] [ 8.82776184e-10 2.20838089e-09 4.39628684e-09] [-8.82776184e-10 -2.20838089e-09 4.39628684e-09] [-1.34578035e-09 5.91186767e-09 4.21556844e-10] [ 1.34578035e-09 -5.91186767e-09 4.21556844e-10] [-1.34578035e-09 -5.91186767e-09 4.21556844e-10] [ 1.34578035e-09 5.91186767e-09 4.21556844e-10] [-1.52823127e-09 -4.45439692e-09 3.89891964e-09] [ 1.52823127e-09 4.45439692e-09 3.89891964e-09] [-1.52823127e-09 4.45439692e-09 3.89891964e-09] [ 1.52823127e-09 -4.45439692e-09 3.89891964e-09] [ 2.10842293e-09 -4.95162316e-09 7.99360698e-09] [-2.10842293e-09 4.95162316e-09 7.99360698e-09] [ 2.10842293e-09 4.95162316e-09 7.99360698e-09] [-2.10842293e-09 -4.95162316e-09 7.99360698e-09] [ 1.66405213e-09 -3.27147676e-09 -1.29672749e-09] [-1.66405213e-09 3.27147676e-09 -1.29672749e-09] [ 1.66405213e-09 3.27147676e-09 -1.29672749e-09] [-1.66405213e-09 -3.27147676e-09 -1.29672749e-09] [ 9.79984069e-10 2.04398368e-09 -1.29883167e-09] [-9.79984069e-10 -2.04398368e-09 -1.29883167e-09] [ 9.79984069e-10 -2.04398368e-09 -1.29883167e-09] [-9.79984069e-10 2.04398368e-09 -1.29883167e-09] [ 1.12521090e-09 -3.26686824e-09 7.64509599e-10] [-1.12521090e-09 3.26686824e-09 7.64509599e-10] [ 1.12521090e-09 3.26686824e-09 7.64509599e-10] [-1.12521090e-09 -3.26686824e-09 7.64509599e-10] [-9.27661420e-10 2.53983571e-09 -1.76858580e-09] [ 9.27661420e-10 -2.53983571e-09 -1.76858580e-09] [-9.27661420e-10 -2.53983571e-09 -1.76858580e-09] [ 9.27661420e-10 2.53983571e-09 -1.76858580e-09] [-3.33395825e-09 3.03552013e-09 -4.03324524e-09] [ 3.33395825e-09 -3.03552013e-09 -4.03324524e-09] [-3.33395825e-09 -3.03552013e-09 -4.03324524e-09] [ 3.33395825e-09 3.03552013e-09 -4.03324524e-09] [-1.18066849e-09 -9.12415283e-10 -2.52275060e-09] [ 1.18066849e-09 9.12415283e-10 -2.52275060e-09] [-1.18066849e-09 9.12415283e-10 -2.52275060e-09] [ 1.18066849e-09 -9.12415283e-10 -2.52275060e-09] [ 1.54072004e-09 -5.98747895e-09 -5.17946762e-10] [-1.54072004e-09 5.98747895e-09 -5.17946762e-10] [ 1.54072004e-09 5.98747895e-09 -5.17946762e-10] [-1.54072004e-09 -5.98747895e-09 -5.17946762e-10] [-3.11338066e-10 -4.61620994e-11 -4.36114562e-11] [ 3.11338066e-10 4.61620994e-11 -4.36114562e-11] [-3.11338066e-10 4.61620994e-11 -4.36114562e-11] [ 3.11338066e-10 -4.61620994e-11 -4.36114562e-11] [ 4.62872941e-10 -1.17725844e-09 4.75412353e-10] [-4.62872941e-10 1.17725844e-09 4.75412353e-10] [ 4.62872941e-10 1.17725844e-09 4.75412353e-10] [-4.62872941e-10 -1.17725844e-09 4.75412353e-10] [-2.63059738e-10 -1.73486550e-09 -4.28504552e-09] [ 2.63059738e-10 1.73486550e-09 -4.28504552e-09] [-2.63059738e-10 1.73486550e-09 -4.28504552e-09] [ 2.63059738e-10 -1.73486550e-09 -4.28504552e-09]] stress = [ 2.25724584e-11 3.96662874e-11 -8.77021933e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -20.24199299198016 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0