element(s): ['Ca', 'H', 'O', 'Si'] AFLOW prototype label: A6B6C13D2_hP54_143_4d_4d_ab8d_2a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1079', '0.74669318', '0.24743282', '0.46769015', '0.027426556', '0.49370343', '0.27383318', '0.71355184', '0.32973734', '0.37862642', '0.49910242', '0.70857813', '0.70839953', '0.74848209', '0.71211552', '0.71602626', '0.24193526', '0.33321892', '0.37515853', '0.99250037', '0.84136616', '0.51437753', '0.24694019', '0.84610762', '0.33783476', '0.4928502', '0.82925431', '0.33057348', '0.99661955', '0.83315892', '0.49578682', '0.74271748', '0.26253695', '0.48577163', '0.22273078', '0.26484408', '0.48652805', '0.76498404', '0.81980297', '0.88891664', '0.97573891', '0.81915581', '0.88948138', '0.51877947', '0.88173756', '0.62430713', '0.2515668', '0.87102586', '0.60522285', '0.73951792', '0.59903251', '0.53800646', '0.0015689828', '0.59164684', '0.54766064', '0.48968901'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.71195975 0.71555575 0.49910242] [0.04173286 0.66648807 0.74848209] [0.04935959 0.67057741 0.24193526] [0.70849186 0.70860628 0.99250037] [0.84771086 0.33967804 0.24694019] [0.67116809 0.15839381 0.4928502 ] [0.66390681 0.16798584 0.99661955] [0.82912015 0.32929457 0.74271748] [0.33333333 0.66666667 0.24743282] [0. 0. 0.49370343] [0.81910496 0.88990135 0.22273078] [0.81986138 0.88835064 0.76498404] [0.22224997 0.73578034 0.97573891] [0.22281471 0.73699224 0.51877947] [0.95764046 0.40923624 0.2515668 ] [0.93855618 0.40086366 0.73951792] [0.87133979 0.60564062 0.00156898] [0.88099397 0.62268047 0.48968901] [0.33333333 0.66666667 0.46769015] [0.33333333 0.66666667 0.02742656] [0. 0. 0.27383318] [0. 0. 0.71355184]] spacegroup = 143 cell = [[10.1079, 0, 0], [-5.05395, 8.7536981789127, 0], [0, 0, 7.5475]] ========================================= Step Time Energy fmax BFGS: 0 14:05:23 -218.618189 26.2777 BFGS: 1 14:05:24 -229.038662 10.7661 BFGS: 2 14:05:24 -232.568872 8.7401 BFGS: 3 14:05:24 -233.939506 12.4619 BFGS: 4 14:05:25 -237.978545 5.1746 BFGS: 5 14:05:25 -238.540399 8.6440 BFGS: 6 14:05:25 -237.348394 17.2902 BFGS: 7 14:05:25 -239.011882 9.9084 BFGS: 8 14:05:25 -237.921076 12.8885 BFGS: 9 14:05:26 -239.243572 10.3416 BFGS: 10 14:05:26 -233.366565 67.0016 BFGS: 11 14:05:26 -240.263710 8.7936 BFGS: 12 14:05:26 -241.636169 4.9615 BFGS: 13 14:05:27 -242.344827 7.3573 BFGS: 14 14:05:27 -243.248428 5.4676 BFGS: 15 14:05:27 -244.095757 6.4576 BFGS: 16 14:05:28 -244.919945 7.8486 BFGS: 17 14:05:28 -245.730593 8.8980 BFGS: 18 14:05:29 -246.517609 9.7112 BFGS: 19 14:05:29 -247.270900 10.3260 BFGS: 20 14:05:29 -247.986006 10.7729 BFGS: 21 14:05:29 -248.659267 11.0712 BFGS: 22 14:05:30 -249.295342 11.2350 BFGS: 23 14:05:30 -249.899744 11.2764 BFGS: 24 14:05:30 -250.481771 11.2031 BFGS: 25 14:05:30 -251.047051 11.0234 BFGS: 26 14:05:30 -251.599832 10.7412 BFGS: 27 14:05:31 -252.142672 10.3649 BFGS: 28 14:05:31 -252.675522 9.8945 BFGS: 29 14:05:31 -253.197833 9.3460 BFGS: 30 14:05:31 -253.706312 8.7469 BFGS: 31 14:05:31 -254.204353 8.1004 BFGS: 32 14:05:32 -254.684127 7.4679 BFGS: 33 14:05:32 -255.159133 6.8002 BFGS: 34 14:05:33 -255.613046 6.2193 BFGS: 35 14:05:33 -256.066969 5.6324 BFGS: 36 14:05:33 -256.508714 5.1330 BFGS: 37 14:05:33 -256.951330 4.6697 BFGS: 38 14:05:34 -257.388529 4.2796 BFGS: 39 14:05:34 -257.829485 3.9284 BFGS: 40 14:05:34 -258.268483 3.6425 BFGS: 41 14:05:35 -258.713121 3.3914 BFGS: 42 14:05:35 -259.157558 3.1941 BFGS: 43 14:05:35 -259.608245 3.1094 BFGS: 44 14:05:36 -260.060619 3.0831 BFGS: 45 14:05:36 -260.516861 3.1304 BFGS: 46 14:05:37 -260.975111 3.1601 BFGS: 47 14:05:37 -261.435762 3.2140 BFGS: 48 14:05:37 -261.897503 3.2572 BFGS: 49 14:05:38 -262.359536 3.3133 BFGS: 50 14:05:38 -262.822552 3.3766 BFGS: 51 14:05:38 -263.284417 3.5240 BFGS: 52 14:05:38 -263.745836 3.6491 BFGS: 53 14:05:39 -264.205138 3.7960 BFGS: 54 14:05:39 -264.663873 3.9130 BFGS: 55 14:05:39 -265.119965 4.0565 BFGS: 56 14:05:40 -265.576015 4.1560 BFGS: 57 14:05:40 -266.027866 4.3014 BFGS: 58 14:05:40 -266.480864 4.3640 BFGS: 59 14:05:41 -266.929942 4.5382 BFGS: 60 14:05:41 -267.383033 4.5629 BFGS: 61 14:05:41 -267.832763 4.7605 BFGS: 62 14:05:42 -268.289250 4.7787 BFGS: 63 14:05:42 -268.746181 4.9576 BFGS: 64 14:05:43 -269.209811 5.0225 BFGS: 65 14:05:43 -269.677930 5.1738 BFGS: 66 14:05:43 -270.151363 5.2860 BFGS: 67 14:05:43 -270.631682 5.4325 BFGS: 68 14:05:44 -271.115117 5.5863 BFGS: 69 14:05:44 -271.605198 5.8073 BFGS: 70 14:05:45 -272.094912 6.0713 BFGS: 71 14:05:45 -272.588071 6.3436 BFGS: 72 14:05:45 -273.081914 6.6376 BFGS: 73 14:05:46 -273.578857 6.9459 BFGS: 74 14:05:46 -274.077520 7.2817 BFGS: 75 14:05:46 -274.576159 7.6368 BFGS: 76 14:05:47 -275.073881 8.0050 BFGS: 77 14:05:47 -275.573683 8.4406 BFGS: 78 14:05:47 -276.076227 8.9979 BFGS: 79 14:05:48 -276.584020 9.6076 BFGS: 80 14:05:48 -277.100907 10.2459 BFGS: 81 14:05:48 -277.632212 10.9548 BFGS: 82 14:05:49 -278.181829 11.6929 BFGS: 83 14:05:49 -278.760989 12.5223 BFGS: 84 14:05:49 -279.381558 13.3586 BFGS: 85 14:05:50 -280.073555 14.3803 BFGS: 86 14:05:50 -280.886916 15.1973 BFGS: 87 14:05:50 -281.983270 17.5713 BFGS: 88 14:05:51 -283.044289 20.3601 BFGS: 89 14:05:51 -284.006195 22.9297 BFGS: 90 14:05:51 -284.958102 24.5231 BFGS: 91 14:05:52 -285.952045 25.2683 BFGS: 92 14:05:53 -286.992814 26.2809 BFGS: 93 14:05:53 -288.075687 26.2708 BFGS: 94 14:05:54 -289.230296 26.8179 BFGS: 95 14:05:54 -290.430555 26.7416 BFGS: 96 14:05:54 -291.668732 26.8176 BFGS: 97 14:05:55 -292.920660 26.7681 BFGS: 98 14:05:55 -294.180259 26.6974 BFGS: 99 14:05:55 -295.442171 26.5508 BFGS: 100 14:05:56 -296.703182 26.3589 BFGS: 101 14:05:56 -297.961408 26.1029 BFGS: 102 14:05:57 -299.219652 25.7917 BFGS: 103 14:05:57 -300.483195 25.4448 BFGS: 104 14:05:58 -301.764635 26.9671 BFGS: 105 14:05:58 -303.049966 29.7948 BFGS: 106 14:05:59 -304.350468 32.7695 BFGS: 107 14:05:59 -305.646385 34.9360 BFGS: 108 14:05:59 -306.961171 37.5049 BFGS: 109 14:06:00 -308.282444 39.2657 BFGS: 110 14:06:00 -309.635384 41.3508 BFGS: 111 14:06:01 -311.013246 42.9619 BFGS: 112 14:06:01 -312.422883 44.6541 BFGS: 113 14:06:02 -313.859712 46.0365 BFGS: 114 14:06:02 -315.322136 47.3579 BFGS: 115 14:06:03 -316.801076 51.0509 BFGS: 116 14:06:03 -318.301074 58.0830 BFGS: 117 14:06:04 -319.821320 65.0808 BFGS: 118 14:06:04 -321.368489 72.4324 BFGS: 119 14:06:05 -322.942489 79.0759 BFGS: 120 14:06:06 -324.551800 87.5661 BFGS: 121 14:06:06 -326.185749 91.7174 BFGS: 122 14:06:06 -327.839412 102.4109 BFGS: 123 14:06:07 -329.528680 106.6961 BFGS: 124 14:06:07 -331.254940 113.8109 BFGS: 125 14:06:08 -333.042039 119.0622 BFGS: 126 14:06:08 -334.886270 122.7194 BFGS: 127 14:06:08 -336.811526 127.4331 BFGS: 128 14:06:09 -338.853364 125.9735 BFGS: 129 14:06:10 -340.941751 128.7448 BFGS: 130 14:06:10 -343.176080 122.1463 BFGS: 131 14:06:11 -345.607884 115.1314 BFGS: 132 14:06:11 -348.250947 107.8894 BFGS: 133 14:06:11 -351.155834 95.4444 BFGS: 134 14:06:12 -354.039567 85.7183 BFGS: 135 14:06:12 -357.140790 72.1393 BFGS: 136 14:06:12 -360.299603 59.5797 BFGS: 137 14:06:13 -363.556326 48.0133 BFGS: 138 14:06:13 -366.675316 32.8678 BFGS: 139 14:06:14 -369.917854 25.7000 BFGS: 140 14:06:14 -373.586081 21.6880 BFGS: 141 14:06:15 -377.261517 20.1248 BFGS: 142 14:06:15 -380.997418 20.4850 BFGS: 143 14:06:16 -384.693620 21.9352 BFGS: 144 14:06:16 -388.174818 23.6448 BFGS: 145 14:06:16 -391.571775 24.7303 BFGS: 146 14:06:17 -394.548688 28.9151 BFGS: 147 14:06:17 -397.500869 31.4104 BFGS: 148 14:06:18 -400.474187 32.1938 BFGS: 149 14:06:18 -403.471368 32.4503 BFGS: 150 14:06:18 -406.404285 32.4410 BFGS: 151 14:06:19 -409.201567 32.2144 BFGS: 152 14:06:19 -412.074425 31.3707 BFGS: 153 14:06:19 -414.973488 30.3988 BFGS: 154 14:06:20 -417.957170 27.8094 BFGS: 155 14:06:20 -421.401243 26.3991 BFGS: 156 14:06:21 -425.667450 24.5536 BFGS: 157 14:06:21 -430.202001 23.5299 BFGS: 158 14:06:21 -434.900382 26.0785 BFGS: 159 14:06:22 -439.285688 33.2319 BFGS: 160 14:06:22 -443.146635 33.8904 BFGS: 161 14:06:23 -446.967762 39.1697 BFGS: 162 14:06:23 -450.810580 40.6774 BFGS: 163 14:06:24 -454.330973 29.9988 BFGS: 164 14:06:24 -457.869109 19.8504 BFGS: 165 14:06:25 -461.480972 19.3652 BFGS: 166 14:06:25 -465.402192 19.3020 BFGS: 167 14:06:25 -469.479552 19.2566 BFGS: 168 14:06:26 -473.216395 19.2008 BFGS: 169 14:06:26 -476.389259 20.2044 BFGS: 170 14:06:27 -479.199702 20.5745 BFGS: 171 14:06:27 -481.829954 19.1822 BFGS: 172 14:06:27 -483.920340 16.6645 BFGS: 173 14:06:28 -485.357960 15.7748 BFGS: 174 14:06:28 -486.463300 15.1402 BFGS: 175 14:06:29 -487.463799 15.1534 BFGS: 176 14:06:29 -488.435403 15.3527 BFGS: 177 14:06:30 -489.336545 15.5691 BFGS: 178 14:06:30 -490.282268 15.9502 BFGS: 179 14:06:30 -491.280169 16.0621 BFGS: 180 14:06:31 -492.409093 16.2947 BFGS: 181 14:06:31 -493.638896 16.4031 BFGS: 182 14:06:32 -494.914549 16.4584 BFGS: 183 14:06:32 -496.169446 18.8585 BFGS: 184 14:06:33 -497.259178 20.9228 BFGS: 185 14:06:34 -498.389864 20.0864 BFGS: 186 14:06:34 -499.853141 18.2338 BFGS: 187 14:06:34 -501.248633 18.8085 BFGS: 188 14:06:35 -502.589065 19.1807 BFGS: 189 14:06:35 -503.796191 19.4809 BFGS: 190 14:06:35 -504.964907 19.7075 BFGS: 191 14:06:36 -506.093805 20.0042 BFGS: 192 14:06:36 -507.190598 20.2653 BFGS: 193 14:06:37 -508.255303 20.6981 BFGS: 194 14:06:37 -509.280754 21.0573 BFGS: 195 14:06:38 -510.275909 21.6142 BFGS: 196 14:06:38 -511.223912 22.0664 BFGS: 197 14:06:39 -512.146715 22.7068 BFGS: 198 14:06:39 -513.019087 23.2021 BFGS: 199 14:06:40 -513.877871 23.8940 BFGS: 200 14:06:40 -514.687256 24.3493 BFGS: 201 14:06:41 -515.501483 25.0817 BFGS: 202 14:06:41 -516.268393 25.4952 BFGS: 203 14:06:42 -517.061067 26.2150 BFGS: 204 14:06:42 -517.814362 26.6329 BFGS: 205 14:06:43 -518.609015 27.2957 BFGS: 206 14:06:43 -519.376250 27.7235 BFGS: 207 14:06:43 -520.201241 28.3596 BFGS: 208 14:06:44 -521.002021 28.7739 BFGS: 209 14:06:44 -521.873685 29.3978 BFGS: 210 14:06:45 -522.724974 29.7812 BFGS: 211 14:06:45 -523.644259 30.3449 BFGS: 212 14:06:46 -524.554756 30.6744 BFGS: 213 14:06:46 -525.519011 31.1165 BFGS: 214 14:06:47 -526.487493 31.2922 BFGS: 215 14:06:47 -527.493956 31.4950 BFGS: 216 14:06:47 -528.517227 31.3606 BFGS: 217 14:06:48 -529.568034 31.1536 BFGS: 218 14:06:48 -530.661564 30.5431 BFGS: 219 14:06:49 -531.762901 29.7095 BFGS: 220 14:06:49 -532.967137 28.5256 BFGS: 221 14:06:50 -534.138670 26.9095 BFGS: 222 14:06:50 -535.345956 25.3813 BFGS: 223 14:06:51 -536.559740 23.2801 BFGS: 224 14:06:51 -537.796808 21.5116 BFGS: 225 14:06:52 -539.065787 19.4400 BFGS: 226 14:06:52 -540.348581 17.5483 BFGS: 227 14:06:53 -541.629502 15.7961 BFGS: 228 14:06:53 -542.917317 13.9996 BFGS: 229 14:06:54 -544.226403 12.4004 BFGS: 230 14:06:54 -545.529653 11.8974 BFGS: 231 14:06:55 -546.816695 13.6040 BFGS: 232 14:06:55 -548.061876 15.2332 BFGS: 233 14:06:56 -549.314001 16.4771 BFGS: 234 14:06:56 -550.672439 16.7114 BFGS: 235 14:06:56 -552.397232 13.6962 BFGS: 236 14:06:57 -554.142589 10.8140 BFGS: 237 14:06:57 -555.691089 9.9270 BFGS: 238 14:06:58 -557.212654 9.0382 BFGS: 239 14:06:58 -558.919062 8.0893 BFGS: 240 14:06:58 -560.352594 7.3231 BFGS: 241 14:06:59 -561.858287 6.7414 BFGS: 242 14:06:59 -563.283552 7.1688 BFGS: 243 14:07:00 -564.782815 9.2021 BFGS: 244 14:07:00 -566.339731 9.9914 BFGS: 245 14:07:01 -567.805591 9.2660 BFGS: 246 14:07:01 -569.192907 9.1696 BFGS: 247 14:07:01 -570.419479 10.0021 BFGS: 248 14:07:02 -571.545139 10.1983 BFGS: 249 14:07:02 -572.498864 10.1588 BFGS: 250 14:07:03 -573.378043 9.8223 BFGS: 251 14:07:03 -574.165941 9.3106 BFGS: 252 14:07:04 -574.903306 10.1610 BFGS: 253 14:07:04 -575.599345 11.2752 BFGS: 254 14:07:05 -576.254897 12.0884 BFGS: 255 14:07:05 -576.885855 13.0172 BFGS: 256 14:07:06 -577.483842 13.7287 BFGS: 257 14:07:06 -578.064674 14.5199 BFGS: 258 14:07:07 -578.617855 15.1910 BFGS: 259 14:07:08 -579.160300 15.8926 BFGS: 260 14:07:08 -579.682172 16.5685 BFGS: 261 14:07:09 -580.196786 17.2134 BFGS: 262 14:07:10 -580.695802 17.9385 BFGS: 263 14:07:11 -581.191287 18.5630 BFGS: 264 14:07:11 -581.673954 19.3559 BFGS: 265 14:07:12 -582.156988 19.8990 BFGS: 266 14:07:13 -582.634166 20.7574 BFGS: 267 14:07:13 -583.120902 21.0642 BFGS: 268 14:07:13 -583.612132 21.8586 BFGS: 269 14:07:14 -584.114947 21.6440 BFGS: 270 14:07:14 -584.635008 21.8392 BFGS: 271 14:07:15 -585.142992 20.3989 BFGS: 272 14:07:15 -585.641551 18.6951 BFGS: 273 14:07:16 -586.253850 15.3134 BFGS: 274 14:07:16 -586.935253 10.7452 BFGS: 275 14:07:17 -587.640387 8.9723 BFGS: 276 14:07:17 -588.394803 7.6624 BFGS: 277 14:07:18 -589.006029 5.6783 BFGS: 278 14:07:18 -589.566442 4.8608 BFGS: 279 14:07:19 -590.031284 4.8204 BFGS: 280 14:07:19 -590.418357 4.9837 BFGS: 281 14:07:20 -590.821114 5.1004 BFGS: 282 14:07:21 -591.267874 4.9938 BFGS: 283 14:07:21 -591.803890 4.3911 BFGS: 284 14:07:22 -592.324473 3.4704 BFGS: 285 14:07:22 -592.859277 3.4277 BFGS: 286 14:07:23 -593.215827 3.2728 BFGS: 287 14:07:24 -593.569405 2.9116 BFGS: 288 14:07:24 -593.872292 2.8954 BFGS: 289 14:07:25 -594.170658 2.9254 BFGS: 290 14:07:25 -594.440296 2.9344 BFGS: 291 14:07:26 -594.702109 2.9951 BFGS: 292 14:07:26 -594.943690 3.1771 BFGS: 293 14:07:27 -595.179817 3.4720 BFGS: 294 14:07:27 -595.403632 3.7733 BFGS: 295 14:07:28 -595.623413 4.0470 BFGS: 296 14:07:28 -595.836685 4.2525 BFGS: 297 14:07:29 -596.047292 4.4423 BFGS: 298 14:07:29 -596.255946 4.6714 BFGS: 299 14:07:30 -596.461346 4.8944 BFGS: 300 14:07:30 -596.669860 5.0988 BFGS: 301 14:07:30 -596.874500 5.3111 BFGS: 302 14:07:31 -597.084595 5.5018 BFGS: 303 14:07:31 -597.293523 5.7060 BFGS: 304 14:07:32 -597.507846 5.8948 BFGS: 305 14:07:32 -597.723667 6.0925 BFGS: 306 14:07:32 -597.944804 6.2785 BFGS: 307 14:07:33 -598.168470 6.4715 BFGS: 308 14:07:33 -598.396947 6.6552 BFGS: 309 14:07:33 -598.628235 6.8397 BFGS: 310 14:07:34 -598.864370 7.2676 BFGS: 311 14:07:34 -599.104117 7.9149 BFGS: 312 14:07:34 -599.348800 8.5993 BFGS: 313 14:07:35 -599.598356 9.3395 BFGS: 314 14:07:36 -599.853759 10.1123 BFGS: 315 14:07:36 -600.114343 10.9410 BFGS: 316 14:07:37 -600.382806 11.8034 BFGS: 317 14:07:37 -600.658816 12.7102 BFGS: 318 14:07:38 -600.946666 13.6309 BFGS: 319 14:07:38 -601.244477 14.5696 BFGS: 320 14:07:39 -601.562433 15.4608 BFGS: 321 14:07:39 -601.895323 16.2921 BFGS: 322 14:07:39 -602.270221 16.9139 BFGS: 323 14:07:40 -602.680102 17.2830 BFGS: 324 14:07:40 -603.221602 17.0784 BFGS: 325 14:07:40 -603.961374 16.1306 BFGS: 326 14:07:41 -604.927313 14.4774 BFGS: 327 14:07:41 -605.777226 14.2701 BFGS: 328 14:07:42 -606.647564 12.9844 BFGS: 329 14:07:42 -607.367917 13.5294 BFGS: 330 14:07:42 -608.077484 12.3701 BFGS: 331 14:07:43 -608.852387 11.2714 BFGS: 332 14:07:44 -609.606349 10.5898 BFGS: 333 14:07:44 -610.436307 9.0551 BFGS: 334 14:07:44 -611.304832 7.8348 BFGS: 335 14:07:45 -612.140846 6.3667 BFGS: 336 14:07:45 -612.910310 5.8738 BFGS: 337 14:07:46 -613.467191 4.9432 BFGS: 338 14:07:46 -613.725395 5.0384 BFGS: 339 14:07:47 -614.058180 3.9828 BFGS: 340 14:07:47 -614.236523 3.2619 BFGS: 341 14:07:47 -614.460142 3.5831 BFGS: 342 14:07:47 -614.815826 4.4015 BFGS: 343 14:07:48 -615.139172 3.6070 BFGS: 344 14:07:48 -615.393352 2.8066 BFGS: 345 14:07:49 -615.594006 3.0281 BFGS: 346 14:07:49 -615.802229 3.1234 BFGS: 347 14:07:49 -616.003021 3.7551 BFGS: 348 14:07:50 -616.198176 4.4841 BFGS: 349 14:07:50 -616.370931 4.7815 BFGS: 350 14:07:51 -616.530442 4.5643 BFGS: 351 14:07:51 -616.675856 4.4272 BFGS: 352 14:07:51 -616.809895 5.2113 BFGS: 353 14:07:52 -616.934762 5.9294 BFGS: 354 14:07:52 -617.052278 6.4969 BFGS: 355 14:07:52 -617.165734 6.9877 BFGS: 356 14:07:53 -617.277369 7.3494 BFGS: 357 14:07:53 -617.390276 7.6294 BFGS: 358 14:07:53 -617.506959 7.8014 BFGS: 359 14:07:54 -617.630113 7.8838 BFGS: 360 14:07:54 -617.762397 7.8567 BFGS: 361 14:07:54 -617.901194 7.7398 BFGS: 362 14:07:55 -618.044951 7.5182 BFGS: 363 14:07:55 -618.197202 7.2065 BFGS: 364 14:07:55 -618.359804 6.8007 BFGS: 365 14:07:56 -618.537236 6.3059 BFGS: 366 14:07:56 -618.733040 5.6853 BFGS: 367 14:07:57 -618.953308 4.9433 BFGS: 368 14:07:57 -619.200152 4.0739 BFGS: 369 14:07:57 -619.489929 3.5474 BFGS: 370 14:07:58 -619.770514 5.0238 BFGS: 371 14:07:58 -620.065255 4.2297 BFGS: 372 14:07:59 -620.346391 5.3781 BFGS: 373 14:07:59 -620.659734 5.1837 BFGS: 374 14:08:00 -621.036049 5.4392 BFGS: 375 14:08:00 -621.335497 5.3286 BFGS: 376 14:08:01 -621.705580 5.3588 BFGS: 377 14:08:01 -622.078560 6.3800 BFGS: 378 14:08:02 -622.505207 6.8773 BFGS: 379 14:08:02 -622.948372 10.0165 BFGS: 380 14:08:03 -623.437440 11.8631 BFGS: 381 14:08:03 -623.962873 14.5313 BFGS: 382 14:08:03 -624.526367 16.4131 BFGS: 383 14:08:03 -625.152627 17.8847 BFGS: 384 14:08:03 -625.909877 17.5061 BFGS: 385 14:08:03 -626.759565 15.7969 BFGS: 386 14:08:04 -627.776751 12.4965 BFGS: 387 14:08:04 -629.057236 10.7648 BFGS: 388 14:08:04 -630.068002 10.3961 BFGS: 389 14:08:05 -631.188498 10.7423 BFGS: 390 14:08:05 -632.235835 10.5449 BFGS: 391 14:08:06 -633.022628 9.3133 BFGS: 392 14:08:06 -633.587040 8.1466 BFGS: 393 14:08:06 -633.838971 5.6236 BFGS: 394 14:08:07 -634.010580 4.3225 BFGS: 395 14:08:07 -634.137451 3.2097 BFGS: 396 14:08:08 -634.210736 3.7704 BFGS: 397 14:08:08 -634.303639 3.3245 BFGS: 398 14:08:08 -634.393645 4.1891 BFGS: 399 14:08:09 -634.461758 5.1258 BFGS: 400 14:08:09 -634.514828 5.8549 BFGS: 401 14:08:09 -634.563415 6.3967 BFGS: 402 14:08:10 -634.607970 6.7235 BFGS: 403 14:08:10 -634.649942 6.9112 BFGS: 404 14:08:11 -634.690740 7.0492 BFGS: 405 14:08:11 -634.741645 7.2719 BFGS: 406 14:08:12 -634.811290 7.6450 BFGS: 407 14:08:12 -634.907442 8.3261 BFGS: 408 14:08:12 -635.055467 9.3528 BFGS: 409 14:08:13 -635.217813 10.2965 BFGS: 410 14:08:13 -635.386904 11.0209 BFGS: 411 14:08:14 -635.560706 11.5802 BFGS: 412 14:08:14 -635.746121 12.0173 BFGS: 413 14:08:14 -635.937295 12.3677 BFGS: 414 14:08:15 -636.149910 12.5916 BFGS: 415 14:08:15 -636.349744 12.8539 BFGS: 416 14:08:15 -636.604106 12.7877 BFGS: 417 14:08:16 -636.810412 13.0002 BFGS: 418 14:08:16 -637.123979 12.8553 BFGS: 419 14:08:16 -637.524134 12.7170 BFGS: 420 14:08:16 -637.998362 12.2765 BFGS: 421 14:08:17 -638.401777 12.2063 BFGS: 422 14:08:17 -638.914715 11.7811 BFGS: 423 14:08:18 -639.380832 11.4083 BFGS: 424 14:08:18 -639.883063 10.7558 BFGS: 425 14:08:19 -640.356015 10.0644 BFGS: 426 14:08:19 -640.861131 9.0921 BFGS: 427 14:08:20 -641.360078 8.1871 BFGS: 428 14:08:20 -641.929854 6.8538 BFGS: 429 14:08:21 -642.461090 6.3153 BFGS: 430 14:08:21 -642.964376 6.4112 BFGS: 431 14:08:22 -643.419005 6.4059 BFGS: 432 14:08:22 -643.887778 6.2355 BFGS: 433 14:08:22 -644.326162 6.2931 BFGS: 434 14:08:23 -644.782695 6.4400 BFGS: 435 14:08:23 -645.228153 6.5384 BFGS: 436 14:08:23 -645.674518 6.5772 BFGS: 437 14:08:24 -646.130972 6.5903 BFGS: 438 14:08:24 -646.590699 6.5836 BFGS: 439 14:08:25 -647.064218 6.7080 BFGS: 440 14:08:25 -647.544513 7.0250 BFGS: 441 14:08:25 -648.035434 7.3409 BFGS: 442 14:08:26 -648.530097 7.6334 BFGS: 443 14:08:26 -649.022878 7.9084 BFGS: 444 14:08:27 -649.512647 8.1399 BFGS: 445 14:08:27 -649.994832 8.3732 BFGS: 446 14:08:27 -650.481355 8.5664 BFGS: 447 14:08:28 -650.967827 8.8203 BFGS: 448 14:08:29 -651.487216 8.9935 BFGS: 449 14:08:29 -651.996724 9.2515 BFGS: 450 14:08:30 -652.539567 9.4808 BFGS: 451 14:08:30 -653.084400 9.8545 BFGS: 452 14:08:30 -653.631016 10.3469 BFGS: 453 14:08:31 -654.162548 10.8058 BFGS: 454 14:08:31 -654.672448 11.2109 BFGS: 455 14:08:31 -655.142180 11.5301 BFGS: 456 14:08:32 -655.573224 11.7459 BFGS: 457 14:08:32 -655.952525 11.8356 BFGS: 458 14:08:32 -656.304766 11.7803 BFGS: 459 14:08:33 -656.620718 11.6167 BFGS: 460 14:08:33 -656.945644 11.3401 BFGS: 461 14:08:33 -657.245199 11.4827 BFGS: 462 14:08:34 -657.596089 11.6380 BFGS: 463 14:08:34 -657.945864 11.8312 BFGS: 464 14:08:35 -658.238901 12.0081 BFGS: 465 14:08:35 -660.140040 14.8557 BFGS: 466 14:08:35 -662.413931 13.2044 BFGS: 467 14:08:36 -662.509349 20.1054 BFGS: 468 14:08:36 -663.465042 13.4292 BFGS: 469 14:08:37 -664.158841 13.2959 BFGS: 470 14:08:37 -664.406830 13.3396 BFGS: 471 14:08:37 -664.663566 13.3458 BFGS: 472 14:08:38 -664.988077 13.1894 BFGS: 473 14:08:38 -665.263241 12.9632 BFGS: 474 14:08:38 -665.608491 12.4476 BFGS: 475 14:08:39 -665.920449 11.9603 BFGS: 476 14:08:39 -666.283870 11.1035 BFGS: 477 14:08:40 -666.850927 9.7596 BFGS: 478 14:08:40 -667.525014 8.5739 BFGS: 479 14:08:41 -668.191432 7.6815 BFGS: 480 14:08:41 -668.702259 7.3304 BFGS: 481 14:08:42 -669.077180 7.0295 BFGS: 482 14:08:42 -669.435741 6.8311 BFGS: 483 14:08:42 -669.758759 6.5927 BFGS: 484 14:08:43 -670.075497 6.3927 BFGS: 485 14:08:43 -670.373442 6.1551 BFGS: 486 14:08:44 -670.666555 5.9295 BFGS: 487 14:08:44 -670.944702 5.6724 BFGS: 488 14:08:45 -671.216337 5.4111 BFGS: 489 14:08:45 -671.471809 5.1216 BFGS: 490 14:08:46 -671.717497 4.8230 BFGS: 491 14:08:46 -671.944201 4.4956 BFGS: 492 14:08:46 -672.162660 4.3494 BFGS: 493 14:08:47 -672.360278 4.2201 BFGS: 494 14:08:47 -672.564441 3.8336 BFGS: 495 14:08:47 -672.695465 3.9032 BFGS: 496 14:08:48 -672.925730 4.3880 BFGS: 497 14:08:48 -673.067457 4.5506 BFGS: 498 14:08:49 -673.153079 4.0993 BFGS: 499 14:08:49 -673.210254 3.3777 BFGS: 500 14:08:50 -673.246815 2.8777 BFGS: 501 14:08:50 -673.294499 2.9681 BFGS: 502 14:08:51 -673.329349 2.9025 BFGS: 503 14:08:51 -673.358264 2.8397 BFGS: 504 14:08:52 -673.387183 2.6006 BFGS: 505 14:08:52 -673.424405 2.4292 BFGS: 506 14:08:52 -673.465516 2.6060 BFGS: 507 14:08:53 -673.500691 2.3137 BFGS: 508 14:08:53 -673.528716 2.0796 BFGS: 509 14:08:54 -673.553727 1.9982 BFGS: 510 14:08:54 -673.581304 1.8479 BFGS: 511 14:08:54 -673.614320 1.7663 BFGS: 512 14:08:55 -673.651050 1.4852 BFGS: 513 14:08:55 -673.682699 1.1462 BFGS: 514 14:08:56 -673.706333 1.1106 BFGS: 515 14:08:56 -673.724887 1.2576 BFGS: 516 14:08:57 -673.740578 1.6866 BFGS: 517 14:08:57 -673.752747 2.0502 BFGS: 518 14:08:58 -673.762580 2.3103 BFGS: 519 14:08:58 -673.771425 2.4376 BFGS: 520 14:08:59 -673.781352 2.4318 BFGS: 521 14:08:59 -673.795546 2.3325 BFGS: 522 14:09:00 -673.816314 2.0985 BFGS: 523 14:09:00 -673.844765 1.8532 BFGS: 524 14:09:00 -673.871263 1.7486 BFGS: 525 14:09:01 -673.887327 1.9407 BFGS: 526 14:09:01 -673.893979 2.1163 BFGS: 527 14:09:01 -673.897135 2.2859 BFGS: 528 14:09:02 -673.899413 2.3662 BFGS: 529 14:09:02 -673.901613 2.4350 BFGS: 530 14:09:02 -673.904439 2.4223 BFGS: 531 14:09:03 -673.908718 2.3626 BFGS: 532 14:09:04 -673.916082 2.2126 BFGS: 533 14:09:04 -673.926574 2.0012 BFGS: 534 14:09:05 -673.937716 1.8342 BFGS: 535 14:09:05 -673.946902 1.7516 BFGS: 536 14:09:05 -673.954066 1.7163 BFGS: 537 14:09:06 -673.962188 1.6133 BFGS: 538 14:09:06 -673.973754 1.4125 BFGS: 539 14:09:06 -673.989285 1.1223 BFGS: 540 14:09:07 -674.007391 1.1000 BFGS: 541 14:09:07 -674.026243 1.1755 BFGS: 542 14:09:07 -674.044372 1.0352 BFGS: 543 14:09:07 -674.058583 0.8385 BFGS: 544 14:09:08 -674.067186 0.9474 BFGS: 545 14:09:09 -674.071565 0.7698 BFGS: 546 14:09:09 -674.073841 0.6805 BFGS: 547 14:09:09 -674.075714 0.6653 BFGS: 548 14:09:10 -674.077111 0.7137 BFGS: 549 14:09:10 -674.078530 0.8237 BFGS: 550 14:09:10 -674.079436 0.8758 BFGS: 551 14:09:11 -674.080365 0.9503 BFGS: 552 14:09:11 -674.080940 0.9702 BFGS: 553 14:09:11 -674.081574 1.0004 BFGS: 554 14:09:11 -674.081945 1.0066 BFGS: 555 14:09:12 -674.082396 1.0194 BFGS: 556 14:09:12 -674.082838 1.0256 BFGS: 557 14:09:12 -674.083704 1.0385 BFGS: 558 14:09:13 -674.085112 1.0580 BFGS: 559 14:09:13 -674.087615 1.1019 BFGS: 560 14:09:14 -674.091022 1.1838 BFGS: 561 14:09:14 -674.094355 1.2994 BFGS: 562 14:09:15 -674.096206 1.3993 BFGS: 563 14:09:15 -674.096809 1.4515 BFGS: 564 14:09:15 -674.097039 1.4826 BFGS: 565 14:09:16 -674.097180 1.5199 BFGS: 566 14:09:16 -674.097255 1.5497 BFGS: 567 14:09:17 -674.097299 1.5796 BFGS: 568 14:09:17 -674.097319 1.5930 BFGS: 569 14:09:17 -674.097332 1.6103 BFGS: 570 14:09:18 -674.097334 1.6098 BFGS: 571 14:09:18 -674.097338 1.6075 BFGS: 572 14:09:18 -674.097339 1.6059 BFGS: 573 14:09:19 -674.097341 1.6018 BFGS: 574 14:09:19 -674.097343 1.5985 BFGS: 575 14:09:20 -674.097351 1.5926 BFGS: 576 14:09:20 -674.097369 1.5847 BFGS: 577 14:09:20 -674.097418 1.5720 BFGS: 578 14:09:21 -674.097539 1.5530 BFGS: 579 14:09:21 -674.097861 1.5222 BFGS: 580 14:09:22 -674.098699 1.4729 BFGS: 581 14:09:22 -674.100893 1.3939 BFGS: 582 14:09:22 -674.106095 1.2686 BFGS: 583 14:09:23 -674.120630 1.0973 BFGS: 584 14:09:23 -674.152673 1.3267 BFGS: 585 14:09:24 -674.211530 1.6138 BFGS: 586 14:09:24 -674.286252 1.4574 BFGS: 587 14:09:25 -674.333653 0.7056 BFGS: 588 14:09:25 -674.345700 0.5457 BFGS: 589 14:09:26 -674.347064 0.4348 BFGS: 590 14:09:26 -674.348155 0.4761 BFGS: 591 14:09:27 -674.348741 0.5669 BFGS: 592 14:09:27 -674.349153 0.6435 BFGS: 593 14:09:27 -674.349458 0.7169 BFGS: 594 14:09:28 -674.349622 0.7486 BFGS: 595 14:09:28 -674.349804 0.7915 BFGS: 596 14:09:29 -674.349854 0.7961 BFGS: 597 14:09:29 -674.350129 0.7824 BFGS: 598 14:09:29 -674.350530 0.7573 BFGS: 599 14:09:30 -674.351657 0.6886 BFGS: 600 14:09:30 -674.354146 0.7103 BFGS: 601 14:09:31 -674.359820 0.7769 BFGS: 602 14:09:31 -674.370020 0.8984 BFGS: 603 14:09:31 -674.382504 0.9563 BFGS: 604 14:09:32 -674.390891 0.6608 BFGS: 605 14:09:32 -674.394041 0.2763 BFGS: 606 14:09:32 -674.394482 0.2739 BFGS: 607 14:09:33 -674.394685 0.2765 BFGS: 608 14:09:33 -674.394804 0.2823 BFGS: 609 14:09:33 -674.394858 0.2858 BFGS: 610 14:09:34 -674.394892 0.3208 BFGS: 611 14:09:34 -674.394893 0.3148 BFGS: 612 14:09:34 -674.394895 0.3041 BFGS: 613 14:09:35 -674.394896 0.2973 BFGS: 614 14:09:35 -674.394901 0.2912 BFGS: 615 14:09:36 -674.394909 0.2937 BFGS: 616 14:09:36 -674.394932 0.3005 BFGS: 617 14:09:37 -674.394988 0.3125 BFGS: 618 14:09:37 -674.395136 0.3347 BFGS: 619 14:09:37 -674.395512 0.3725 BFGS: 620 14:09:38 -674.396452 0.4489 BFGS: 621 14:09:38 -674.398612 0.5673 BFGS: 622 14:09:39 -674.401501 0.6057 BFGS: 623 14:09:39 -674.404619 0.5787 BFGS: 624 14:09:39 -674.407749 0.5131 BFGS: 625 14:09:40 -674.410455 0.3569 BFGS: 626 14:09:40 -674.411981 0.1823 BFGS: 627 14:09:41 -674.412091 0.1816 BFGS: 628 14:09:41 -674.412162 0.1761 BFGS: 629 14:09:41 -674.412188 0.1734 BFGS: 630 14:09:41 -674.412226 0.1680 BFGS: 631 14:09:42 -674.412253 0.1717 BFGS: 632 14:09:42 -674.412389 0.2160 BFGS: 633 14:09:43 -674.412667 0.2856 BFGS: 634 14:09:43 -674.413398 0.3925 BFGS: 635 14:09:43 -674.414915 0.4916 BFGS: 636 14:09:44 -674.417412 0.4903 BFGS: 637 14:09:44 -674.419746 0.2946 BFGS: 638 14:09:44 -674.420713 0.1109 BFGS: 639 14:09:45 -674.420850 0.0824 BFGS: 640 14:09:45 -674.420860 0.0801 BFGS: 641 14:09:46 -674.420863 0.0794 BFGS: 642 14:09:46 -674.420867 0.0785 BFGS: 643 14:09:46 -674.420870 0.0781 BFGS: 644 14:09:47 -674.420886 0.0769 BFGS: 645 14:09:47 -674.420919 0.0802 BFGS: 646 14:09:48 -674.421005 0.0877 BFGS: 647 14:09:48 -674.421196 0.0928 BFGS: 648 14:09:48 -674.421553 0.0854 BFGS: 649 14:09:48 -674.421985 0.0632 BFGS: 650 14:09:48 -674.422240 0.0327 BFGS: 651 14:09:49 -674.422294 0.0075 BFGS: 652 14:09:49 -674.422298 0.0009 BFGS: 653 14:09:49 -674.422298 0.0003 BFGS: 654 14:09:49 -674.422298 0.0001 BFGS: 655 14:09:50 -674.422298 0.0000 BFGS: 656 14:09:50 -674.422298 0.0000 BFGS: 657 14:09:51 -674.422298 0.0000 BFGS: 658 14:09:51 -674.422298 0.0000 BFGS: 659 14:09:51 -674.422298 0.0000 BFGS: 660 14:09:52 -674.422298 0.0000 BFGS: 661 14:09:52 -674.422298 0.0000 BFGS: 662 14:09:53 -674.422298 0.0000 BFGS: 663 14:09:53 -674.422298 0.0000 Minimization converged after 663 steps. Maximum force component: 5.136996234925719e-09 eV/Angstrom Maximum stress component: 1.278299259141421e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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'] basis = [[6.57744327e-01 7.50139635e-01 5.73122143e-01] [2.49860365e-01 9.07604702e-01 5.73122143e-01] [9.23952979e-02 3.42255673e-01 5.73122143e-01] [3.89833765e-02 7.01127646e-01 3.73289655e-02] [2.98872354e-01 3.37855741e-01 3.73289655e-02] [6.62144259e-01 9.61016624e-01 3.73289655e-02] [8.86080971e-01 5.52916055e-01 5.75987261e-01] [4.47083945e-01 3.33164926e-01 5.75987261e-01] [6.66835074e-01 1.13919029e-01 5.75987261e-01] [6.76976387e-01 6.06251499e-01 1.90366487e-01] [3.93748501e-01 7.07248985e-02 1.90366487e-01] [9.29275101e-01 3.23023613e-01 1.90366487e-01] [2.32304390e-01 6.78375458e-01 1.95648320e-01] [3.21624542e-01 5.53928942e-01 1.95648320e-01] [4.46071058e-01 7.67695610e-01 1.95648320e-01] [9.69809148e-01 5.89593471e-02 4.49806730e-01] [9.41040653e-01 9.10849811e-01 4.49806730e-01] [8.91501887e-02 3.01908517e-02 4.49806730e-01] [7.14476118e-01 2.26041545e-01 8.73163590e-01] [7.73958455e-01 4.88434582e-01 8.73163590e-01] [5.11565418e-01 2.85523882e-01 8.73163590e-01] [9.11857020e-01 9.69837376e-01 4.50244992e-01] [3.01626245e-02 9.42019655e-01 4.50244992e-01] [5.79803451e-02 8.81429796e-02 4.50244992e-01] [3.33333330e-01 6.66666670e-01 9.66313048e-01] [9.99999997e-01 3.33333318e-09 3.41076020e-01] [5.26413726e-02 9.41419416e-01 8.62975027e-01] [5.85805838e-02 1.11221966e-01 8.62975027e-01] [8.88778034e-01 9.47358627e-01 8.62975027e-01] [8.86401779e-01 7.88391409e-01 8.06115564e-01] [2.11608591e-01 9.80103808e-02 8.06115564e-01] [9.01989619e-01 1.13598221e-01 8.06115564e-01] [3.57066334e-01 8.38428271e-01 9.26134069e-01] [1.61571729e-01 5.18638073e-01 9.26134069e-01] [4.81361927e-01 6.42933666e-01 9.26134069e-01] [4.56669232e-01 2.75266507e-02 8.61734108e-01] [9.72473349e-01 4.29142591e-01 8.61734108e-01] [5.70857409e-01 5.43330768e-01 8.61734108e-01] [2.31392454e-01 5.75329781e-01 1.18485721e-01] [4.24670219e-01 6.56062684e-01 1.18485721e-01] [3.43937316e-01 7.68607546e-01 1.18485721e-01] [7.77030709e-01 3.67143759e-01 8.73065951e-01] [6.32856241e-01 4.09886959e-01 8.73065951e-01] [5.90113041e-01 2.22969291e-01 8.73065951e-01] [7.57580304e-01 6.01192900e-01 8.54012572e-01] [3.98807100e-01 1.56387415e-01 8.54012572e-01] [8.43612585e-01 2.42419696e-01 8.54012572e-01] [9.67851411e-01 8.25622473e-01 3.70378045e-01] [1.74377527e-01 1.42228948e-01 3.70378045e-01] [8.57771052e-01 3.21485886e-02 3.70378045e-01] [3.33333330e-01 6.66666670e-01 3.60817166e-01] [3.33333330e-01 6.66666670e-01 7.20570310e-01] [9.99999997e-01 3.33333318e-09 9.41563157e-02] [9.99999997e-01 3.33333318e-09 6.35916541e-01]] cellpar = Cell([[7.923531701586806, -0.06352737594128742, -1.4461812471807406e-36], [-3.9067495293924845, 6.893743429236163, 4.5208432367490166e-35], [-1.0170183881648416e-36, 2.4226868688011165e-35, 6.713249154982566]]) forces = [[ 7.86839955e-11 -7.62179153e-10 5.04983084e-10] [ 6.20724511e-10 4.49231916e-10 5.04983084e-10] [-6.99408506e-10 3.12947237e-10 5.04983084e-10] [-9.41005806e-10 1.52017966e-09 1.35354224e-09] [-8.46011302e-10 -1.57502476e-09 1.35354224e-09] [ 1.78701711e-09 5.48451025e-11 1.35354224e-09] [-7.56807251e-10 -7.51154594e-10 -4.30028078e-10] [ 1.02892259e-09 -2.79837008e-10 -4.30028078e-10] [-2.72115335e-10 1.03099160e-09 -4.30028078e-10] [ 1.11493998e-09 2.24645157e-10 -2.46403068e-10] [-7.52018405e-10 8.53243772e-10 -2.46403068e-10] [-3.62921580e-10 -1.07788893e-09 -2.46403068e-10] [-5.79902615e-10 -3.71556209e-11 6.70244322e-10] [ 3.22129019e-10 -4.83632586e-10 6.70244322e-10] [ 2.57773596e-10 5.20788207e-10 6.70244322e-10] [-6.72030027e-10 1.46204566e-09 -1.91108572e-09] [-9.30153665e-10 -1.31301790e-09 -1.91108572e-09] [ 1.60218369e-09 -1.49027752e-10 -1.91108572e-09] [-1.40759569e-09 -8.89338459e-10 1.73242502e-10] [ 1.47398754e-09 -7.74344398e-10 1.73242502e-10] [-6.63918520e-11 1.66368286e-09 1.73242502e-10] [-1.54121333e-09 -1.10368158e-09 -4.29631955e-09] [ 1.72642295e-09 -7.82889107e-10 -4.29631955e-09] [-1.85209620e-10 1.88657069e-09 -4.29631955e-09] [ 6.57468154e-29 -1.16015033e-28 -9.45126387e-10] [-2.17620903e-46 5.18404888e-45 1.43649649e-09] [-6.43664404e-10 1.71199634e-09 5.04736486e-10] [-1.16080012e-09 -1.41342790e-09 5.04736486e-10] [ 1.80446453e-09 -2.98568447e-10 5.04736486e-10] [-1.23481753e-09 2.74693049e-10 3.85226124e-10] [ 3.79517608e-10 -1.20672988e-09 3.85226124e-10] [ 8.55299926e-10 9.32036829e-10 3.85226124e-10] [-3.42072007e-09 1.14787756e-09 -1.82049410e-09] [ 7.16268913e-10 -3.53636926e-09 -1.82049410e-09] [ 2.70445116e-09 2.38849170e-09 -1.82049410e-09] [-4.76309422e-10 2.58010733e-09 -9.82447324e-10] [-1.99628378e-09 -1.70254972e-09 -9.82447324e-10] [ 2.47259320e-09 -8.77557604e-10 -9.82447324e-10] [-2.35569202e-09 -2.87729323e-09 1.13987410e-09] [ 3.66965504e-09 -6.01442519e-10 1.13987410e-09] [-1.31396302e-09 3.47873575e-09 1.13987410e-09] [ 4.18292701e-09 1.05404113e-09 -6.56133657e-11] [-3.00428990e-09 3.09550049e-09 -6.56133657e-11] [-1.17863711e-09 -4.14954161e-09 -6.56133657e-11] [-1.26265735e-09 -7.88937171e-10 -8.03651147e-10] [ 1.31456830e-09 -6.99024752e-10 -8.03651147e-10] [-5.19109590e-11 1.48796192e-09 -8.03651147e-10] [-1.93527096e-09 4.81436311e-09 4.91143672e-09] [-3.20172528e-09 -4.08317537e-09 4.91143672e-09] [ 5.13699623e-09 -7.31187741e-10 4.91143672e-09] [-1.23275279e-29 2.17528187e-29 2.91273525e-09] [ 4.10917596e-30 -7.25093958e-30 -1.92357932e-10] [-2.05458798e-30 3.62546979e-30 -1.46017831e-09] [-1.49478702e-46 3.56080178e-45 9.86695799e-10]] stress = [-1.27829926e-11 -1.27829926e-11 -7.85240241e-12 2.33746449e-48 -3.62547389e-47 9.38632858e-29] energy per atom = -12.489301814921077 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0