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 15:46:20 -218.618189 26.277683 BFGS: 1 15:46:20 -229.038662 10.766122 BFGS: 2 15:46:20 -232.568872 8.740128 BFGS: 3 15:46:20 -233.939506 12.461929 BFGS: 4 15:46:20 -237.978545 5.174569 BFGS: 5 15:46:20 -238.540399 8.643982 BFGS: 6 15:46:20 -237.348394 17.290215 BFGS: 7 15:46:20 -239.011882 9.908386 BFGS: 8 15:46:20 -237.921076 12.888487 BFGS: 9 15:46:21 -239.243572 10.341642 BFGS: 10 15:46:21 -233.366565 67.001623 BFGS: 11 15:46:21 -240.263710 8.793633 BFGS: 12 15:46:21 -241.636169 4.961537 BFGS: 13 15:46:21 -242.344827 7.357253 BFGS: 14 15:46:21 -243.248428 5.467599 BFGS: 15 15:46:21 -244.095757 6.457599 BFGS: 16 15:46:22 -244.919945 7.848585 BFGS: 17 15:46:22 -245.730593 8.897963 BFGS: 18 15:46:22 -246.517609 9.711166 BFGS: 19 15:46:22 -247.270900 10.326036 BFGS: 20 15:46:22 -247.986006 10.772881 BFGS: 21 15:46:22 -248.659267 11.071198 BFGS: 22 15:46:22 -249.295342 11.235017 BFGS: 23 15:46:23 -249.899744 11.276370 BFGS: 24 15:46:23 -250.481771 11.203133 BFGS: 25 15:46:23 -251.047051 11.023420 BFGS: 26 15:46:23 -251.599832 10.741151 BFGS: 27 15:46:23 -252.142672 10.364921 BFGS: 28 15:46:23 -252.675522 9.894482 BFGS: 29 15:46:23 -253.197833 9.345985 BFGS: 30 15:46:23 -253.706312 8.746893 BFGS: 31 15:46:23 -254.204353 8.100397 BFGS: 32 15:46:24 -254.684127 7.467853 BFGS: 33 15:46:24 -255.159133 6.800246 BFGS: 34 15:46:24 -255.613046 6.219262 BFGS: 35 15:46:25 -256.066969 5.632392 BFGS: 36 15:46:25 -256.508714 5.132987 BFGS: 37 15:46:25 -256.951330 4.669749 BFGS: 38 15:46:26 -257.388529 4.279605 BFGS: 39 15:46:27 -257.829485 3.928435 BFGS: 40 15:46:27 -258.268483 3.642460 BFGS: 41 15:46:27 -258.713121 3.391372 BFGS: 42 15:46:28 -259.157558 3.194097 BFGS: 43 15:46:28 -259.608245 3.109354 BFGS: 44 15:46:28 -260.060619 3.083136 BFGS: 45 15:46:28 -260.516861 3.130408 BFGS: 46 15:46:28 -260.975111 3.160099 BFGS: 47 15:46:29 -261.435762 3.213965 BFGS: 48 15:46:29 -261.897503 3.257217 BFGS: 49 15:46:29 -262.359536 3.313323 BFGS: 50 15:46:29 -262.822552 3.376555 BFGS: 51 15:46:30 -263.284417 3.524002 BFGS: 52 15:46:30 -263.745836 3.649121 BFGS: 53 15:46:30 -264.205138 3.795959 BFGS: 54 15:46:30 -264.663873 3.913047 BFGS: 55 15:46:31 -265.119965 4.056459 BFGS: 56 15:46:31 -265.576015 4.156016 BFGS: 57 15:46:31 -266.027866 4.301404 BFGS: 58 15:46:31 -266.480864 4.364035 BFGS: 59 15:46:31 -266.929942 4.538211 BFGS: 60 15:46:31 -267.383033 4.562915 BFGS: 61 15:46:32 -267.832763 4.760503 BFGS: 62 15:46:32 -268.289250 4.778679 BFGS: 63 15:46:32 -268.746181 4.957579 BFGS: 64 15:46:32 -269.209811 5.022469 BFGS: 65 15:46:32 -269.677930 5.173780 BFGS: 66 15:46:33 -270.151363 5.286015 BFGS: 67 15:46:33 -270.631682 5.432451 BFGS: 68 15:46:33 -271.115117 5.586324 BFGS: 69 15:46:33 -271.605198 5.807310 BFGS: 70 15:46:33 -272.094912 6.071300 BFGS: 71 15:46:34 -272.588071 6.343595 BFGS: 72 15:46:34 -273.081914 6.637644 BFGS: 73 15:46:34 -273.578857 6.945866 BFGS: 74 15:46:34 -274.077520 7.281684 BFGS: 75 15:46:34 -274.576159 7.636784 BFGS: 76 15:46:34 -275.073881 8.004983 BFGS: 77 15:46:34 -275.573683 8.440611 BFGS: 78 15:46:34 -276.076227 8.997873 BFGS: 79 15:46:34 -276.584020 9.607569 BFGS: 80 15:46:34 -277.100907 10.245875 BFGS: 81 15:46:34 -277.632212 10.954791 BFGS: 82 15:46:34 -278.181829 11.692937 BFGS: 83 15:46:34 -278.760989 12.522327 BFGS: 84 15:46:35 -279.381558 13.358630 BFGS: 85 15:46:35 -280.073555 14.380281 BFGS: 86 15:46:35 -280.886916 15.197315 BFGS: 87 15:46:35 -281.983270 17.571297 BFGS: 88 15:46:35 -283.044289 20.360071 BFGS: 89 15:46:35 -284.006195 22.929716 BFGS: 90 15:46:35 -284.958102 24.523117 BFGS: 91 15:46:35 -285.952045 25.268326 BFGS: 92 15:46:36 -286.992814 26.280853 BFGS: 93 15:46:36 -288.075687 26.270846 BFGS: 94 15:46:36 -289.230296 26.817907 BFGS: 95 15:46:36 -290.430555 26.741631 BFGS: 96 15:46:36 -291.668732 26.817621 BFGS: 97 15:46:36 -292.920660 26.768147 BFGS: 98 15:46:36 -294.180259 26.697434 BFGS: 99 15:46:37 -295.442171 26.550838 BFGS: 100 15:46:37 -296.703182 26.358892 BFGS: 101 15:46:37 -297.961408 26.102902 BFGS: 102 15:46:37 -299.219652 25.791672 BFGS: 103 15:46:37 -300.483195 25.444787 BFGS: 104 15:46:38 -301.764635 26.967132 BFGS: 105 15:46:38 -303.049966 29.794815 BFGS: 106 15:46:38 -304.350468 32.769532 BFGS: 107 15:46:38 -305.646385 34.936000 BFGS: 108 15:46:38 -306.961171 37.504872 BFGS: 109 15:46:38 -308.282444 39.265682 BFGS: 110 15:46:38 -309.635384 41.350780 BFGS: 111 15:46:38 -311.013246 42.961923 BFGS: 112 15:46:39 -312.422883 44.654056 BFGS: 113 15:46:39 -313.859712 46.036522 BFGS: 114 15:46:39 -315.322137 47.357895 BFGS: 115 15:46:39 -316.801076 51.050929 BFGS: 116 15:46:39 -318.301075 58.083040 BFGS: 117 15:46:39 -319.821320 65.080753 BFGS: 118 15:46:40 -321.368489 72.432406 BFGS: 119 15:46:40 -322.942489 79.075944 BFGS: 120 15:46:40 -324.551800 87.566139 BFGS: 121 15:46:40 -326.185749 91.717433 BFGS: 122 15:46:40 -327.839412 102.410946 BFGS: 123 15:46:41 -329.528680 106.696056 BFGS: 124 15:46:41 -331.254940 113.810865 BFGS: 125 15:46:41 -333.042039 119.062218 BFGS: 126 15:46:41 -334.886270 122.719363 BFGS: 127 15:46:41 -336.811526 127.433123 BFGS: 128 15:46:41 -338.853365 125.973545 BFGS: 129 15:46:41 -340.941751 128.744753 BFGS: 130 15:46:42 -343.176080 122.146292 BFGS: 131 15:46:42 -345.607884 115.131428 BFGS: 132 15:46:42 -348.250947 107.889371 BFGS: 133 15:46:42 -351.155834 95.444441 BFGS: 134 15:46:42 -354.039567 85.718278 BFGS: 135 15:46:42 -357.140790 72.139321 BFGS: 136 15:46:43 -360.299603 59.579670 BFGS: 137 15:46:43 -363.556326 48.013292 BFGS: 138 15:46:43 -366.675316 32.867813 BFGS: 139 15:46:43 -369.917854 25.699964 BFGS: 140 15:46:43 -373.586081 21.688042 BFGS: 141 15:46:43 -377.261517 20.124812 BFGS: 142 15:46:43 -380.997418 20.484985 BFGS: 143 15:46:43 -384.693620 21.935240 BFGS: 144 15:46:44 -388.174818 23.644819 BFGS: 145 15:46:44 -391.571775 24.730332 BFGS: 146 15:46:44 -394.548687 28.915082 BFGS: 147 15:46:44 -397.500869 31.410368 BFGS: 148 15:46:44 -400.474186 32.193840 BFGS: 149 15:46:44 -403.471367 32.450312 BFGS: 150 15:46:44 -406.404284 32.441036 BFGS: 151 15:46:44 -409.201566 32.214447 BFGS: 152 15:46:45 -412.074424 31.370682 BFGS: 153 15:46:45 -414.973487 30.398808 BFGS: 154 15:46:45 -417.957168 27.809443 BFGS: 155 15:46:45 -421.401240 26.399102 BFGS: 156 15:46:45 -425.667447 24.553629 BFGS: 157 15:46:45 -430.201998 23.529899 BFGS: 158 15:46:45 -434.900377 26.078522 BFGS: 159 15:46:45 -439.285685 33.231939 BFGS: 160 15:46:45 -443.146628 33.890474 BFGS: 161 15:46:45 -446.967769 39.169696 BFGS: 162 15:46:45 -450.810592 40.677509 BFGS: 163 15:46:46 -454.331001 29.998261 BFGS: 164 15:46:46 -457.869154 19.850410 BFGS: 165 15:46:46 -461.480987 19.365266 BFGS: 166 15:46:46 -465.402204 19.302055 BFGS: 167 15:46:46 -469.479561 19.256546 BFGS: 168 15:46:46 -473.216399 19.200777 BFGS: 169 15:46:46 -476.389249 20.204402 BFGS: 170 15:46:46 -479.199698 20.574510 BFGS: 171 15:46:46 -481.829968 19.182132 BFGS: 172 15:46:47 -483.920365 16.664509 BFGS: 173 15:46:47 -485.357972 15.774904 BFGS: 174 15:46:47 -486.463309 15.140250 BFGS: 175 15:46:47 -487.463799 15.153461 BFGS: 176 15:46:47 -488.435402 15.352628 BFGS: 177 15:46:47 -489.336564 15.569109 BFGS: 178 15:46:47 -490.282311 15.950193 BFGS: 179 15:46:48 -491.280191 16.061945 BFGS: 180 15:46:48 -492.409095 16.294594 BFGS: 181 15:46:48 -493.638876 16.402911 BFGS: 182 15:46:48 -494.914526 16.458182 BFGS: 183 15:46:48 -496.169430 18.858331 BFGS: 184 15:46:48 -497.259188 20.922758 BFGS: 185 15:46:49 -498.389860 20.086533 BFGS: 186 15:46:49 -499.853208 18.233632 BFGS: 187 15:46:49 -501.248658 18.808485 BFGS: 188 15:46:49 -502.589182 19.180900 BFGS: 189 15:46:49 -503.796349 19.481126 BFGS: 190 15:46:49 -504.965112 19.707786 BFGS: 191 15:46:49 -506.094058 20.004485 BFGS: 192 15:46:49 -507.190894 20.265592 BFGS: 193 15:46:49 -508.255637 20.698449 BFGS: 194 15:46:49 -509.281105 21.057559 BFGS: 195 15:46:49 -510.276281 21.614471 BFGS: 196 15:46:50 -511.224282 22.066760 BFGS: 197 15:46:50 -512.147087 22.707138 BFGS: 198 15:46:50 -513.019446 23.202447 BFGS: 199 15:46:50 -513.878221 23.894362 BFGS: 200 15:46:50 -514.687589 24.349540 BFGS: 201 15:46:51 -515.501802 25.081915 BFGS: 202 15:46:51 -516.268698 25.495387 BFGS: 203 15:46:51 -517.061354 26.215143 BFGS: 204 15:46:51 -517.814646 26.633100 BFGS: 205 15:46:51 -518.609285 27.295761 BFGS: 206 15:46:52 -519.376518 27.723535 BFGS: 207 15:46:52 -520.201501 28.359580 BFGS: 208 15:46:52 -521.002274 28.773826 BFGS: 209 15:46:53 -521.873931 29.397740 BFGS: 210 15:46:53 -522.725206 29.781142 BFGS: 211 15:46:54 -523.644475 30.344744 BFGS: 212 15:46:54 -524.554950 30.674317 BFGS: 213 15:46:55 -525.519180 31.116395 BFGS: 214 15:46:55 -526.487629 31.292059 BFGS: 215 15:46:55 -527.494057 31.494926 BFGS: 216 15:46:55 -528.517284 31.360524 BFGS: 217 15:46:55 -529.568051 31.153568 BFGS: 218 15:46:56 -530.661525 30.542991 BFGS: 219 15:46:56 -531.762819 29.709504 BFGS: 220 15:46:56 -532.966985 28.525551 BFGS: 221 15:46:56 -534.138471 26.909616 BFGS: 222 15:46:56 -535.345764 25.381331 BFGS: 223 15:46:56 -536.559546 23.280098 BFGS: 224 15:46:56 -537.796605 21.511576 BFGS: 225 15:46:57 -539.065568 19.439855 BFGS: 226 15:46:57 -540.348353 17.548272 BFGS: 227 15:46:57 -541.629265 15.796023 BFGS: 228 15:46:57 -542.917077 13.999464 BFGS: 229 15:46:57 -544.226157 12.400260 BFGS: 230 15:46:57 -545.529401 11.897333 BFGS: 231 15:46:57 -546.816432 13.603955 BFGS: 232 15:46:57 -548.061596 15.233141 BFGS: 233 15:46:57 -549.313720 16.477060 BFGS: 234 15:46:58 -550.672188 16.711357 BFGS: 235 15:46:58 -552.397068 13.696357 BFGS: 236 15:46:58 -554.142538 10.814117 BFGS: 237 15:46:58 -555.691111 9.927161 BFGS: 238 15:46:58 -557.212806 9.038134 BFGS: 239 15:46:58 -558.919341 8.089139 BFGS: 240 15:46:58 -560.352980 7.322903 BFGS: 241 15:46:58 -561.858737 6.741191 BFGS: 242 15:46:58 -563.284003 7.167002 BFGS: 243 15:46:58 -564.783244 9.200325 BFGS: 244 15:46:58 -566.340132 9.989819 BFGS: 245 15:46:59 -567.806181 9.264703 BFGS: 246 15:46:59 -569.193634 9.169736 BFGS: 247 15:46:59 -570.420273 10.002265 BFGS: 248 15:46:59 -571.545984 10.198390 BFGS: 249 15:46:59 -572.499715 10.158841 BFGS: 250 15:46:59 -573.378915 9.822149 BFGS: 251 15:46:59 -574.166821 9.310305 BFGS: 252 15:46:59 -574.904202 10.161194 BFGS: 253 15:47:00 -575.600251 11.275420 BFGS: 254 15:47:00 -576.255813 12.088700 BFGS: 255 15:47:00 -576.886774 13.017454 BFGS: 256 15:47:00 -577.484760 13.729078 BFGS: 257 15:47:00 -578.065583 14.520220 BFGS: 258 15:47:01 -578.618752 15.191408 BFGS: 259 15:47:01 -579.161180 15.892865 BFGS: 260 15:47:01 -579.683032 16.568796 BFGS: 261 15:47:01 -580.197624 17.213665 BFGS: 262 15:47:01 -580.696617 17.938696 BFGS: 263 15:47:01 -581.192079 18.563032 BFGS: 264 15:47:02 -581.674727 19.355917 BFGS: 265 15:47:02 -582.157741 19.898846 BFGS: 266 15:47:02 -582.634905 20.757159 BFGS: 267 15:47:02 -583.121618 21.063788 BFGS: 268 15:47:02 -583.612834 21.857902 BFGS: 269 15:47:03 -584.115620 21.643447 BFGS: 270 15:47:03 -584.635670 21.838190 BFGS: 271 15:47:03 -585.143715 20.398182 BFGS: 272 15:47:03 -585.642308 18.694013 BFGS: 273 15:47:04 -586.254623 15.312329 BFGS: 274 15:47:04 -586.936053 10.744125 BFGS: 275 15:47:04 -587.641276 8.970059 BFGS: 276 15:47:05 -588.395852 7.668495 BFGS: 277 15:47:05 -589.007087 5.675976 BFGS: 278 15:47:05 -589.567406 4.860733 BFGS: 279 15:47:05 -590.032278 4.820672 BFGS: 280 15:47:06 -590.419342 4.984137 BFGS: 281 15:47:06 -590.822069 5.100316 BFGS: 282 15:47:06 -591.268934 4.994133 BFGS: 283 15:47:07 -591.804886 4.390572 BFGS: 284 15:47:07 -592.325682 3.470886 BFGS: 285 15:47:07 -592.860523 3.427704 BFGS: 286 15:47:07 -593.217239 3.273333 BFGS: 287 15:47:07 -593.570914 2.911987 BFGS: 288 15:47:08 -593.873805 2.894981 BFGS: 289 15:47:08 -594.172207 2.925793 BFGS: 290 15:47:08 -594.441855 2.934646 BFGS: 291 15:47:08 -594.703693 2.993592 BFGS: 292 15:47:08 -594.945302 3.176044 BFGS: 293 15:47:08 -595.181460 3.473405 BFGS: 294 15:47:08 -595.405323 3.774560 BFGS: 295 15:47:08 -595.625153 4.048298 BFGS: 296 15:47:09 -595.838492 4.253798 BFGS: 297 15:47:09 -596.049158 4.443018 BFGS: 298 15:47:09 -596.257898 4.672273 BFGS: 299 15:47:09 -596.463352 4.895741 BFGS: 300 15:47:09 -596.671959 5.100199 BFGS: 301 15:47:10 -596.876681 5.312744 BFGS: 302 15:47:10 -597.086861 5.503810 BFGS: 303 15:47:10 -597.295902 5.708172 BFGS: 304 15:47:10 -597.510323 5.897384 BFGS: 305 15:47:11 -597.726262 6.095268 BFGS: 306 15:47:11 -597.947501 6.281659 BFGS: 307 15:47:11 -598.171269 6.474943 BFGS: 308 15:47:12 -598.399829 6.658968 BFGS: 309 15:47:12 -598.631186 6.843656 BFGS: 310 15:47:12 -598.867366 7.276968 BFGS: 311 15:47:13 -599.107145 7.925120 BFGS: 312 15:47:13 -599.351835 8.610320 BFGS: 313 15:47:13 -599.601269 9.350091 BFGS: 314 15:47:14 -599.856676 10.125377 BFGS: 315 15:47:14 -600.117342 10.953493 BFGS: 316 15:47:14 -600.385675 11.817710 BFGS: 317 15:47:15 -600.661872 12.723433 BFGS: 318 15:47:15 -600.949455 13.646117 BFGS: 319 15:47:15 -601.247911 14.582069 BFGS: 320 15:47:16 -601.565594 15.475722 BFGS: 321 15:47:16 -601.901019 16.300778 BFGS: 322 15:47:16 -602.278207 16.922537 BFGS: 323 15:47:17 -602.693092 17.286033 BFGS: 324 15:47:17 -603.240055 17.061412 BFGS: 325 15:47:17 -603.940954 16.163066 BFGS: 326 15:47:18 -604.899950 14.478816 BFGS: 327 15:47:18 -605.739552 14.378155 BFGS: 328 15:47:18 -606.573495 12.868073 BFGS: 329 15:47:19 -607.355812 13.267127 BFGS: 330 15:47:19 -608.110778 12.369804 BFGS: 331 15:47:19 -608.921325 11.530974 BFGS: 332 15:47:19 -609.652357 10.450830 BFGS: 333 15:47:20 -610.491930 9.181180 BFGS: 334 15:47:20 -611.356982 7.922801 BFGS: 335 15:47:21 -612.226827 5.843981 BFGS: 336 15:47:21 -612.995549 6.019422 BFGS: 337 15:47:21 -613.477077 5.346901 BFGS: 338 15:47:21 -613.731127 3.916259 BFGS: 339 15:47:22 -614.028655 3.624706 BFGS: 340 15:47:22 -614.244871 3.369355 BFGS: 341 15:47:22 -614.435904 3.550472 BFGS: 342 15:47:23 -614.798615 3.772709 BFGS: 343 15:47:23 -615.127739 4.892404 BFGS: 344 15:47:23 -615.367273 2.339014 BFGS: 345 15:47:24 -615.573213 3.160500 BFGS: 346 15:47:24 -615.768844 3.320038 BFGS: 347 15:47:24 -615.987568 3.487869 BFGS: 348 15:47:24 -616.180655 4.499163 BFGS: 349 15:47:25 -616.351643 4.768058 BFGS: 350 15:47:25 -616.506094 4.664623 BFGS: 351 15:47:25 -616.648316 4.467307 BFGS: 352 15:47:25 -616.779971 5.208888 BFGS: 353 15:47:26 -616.902840 5.874093 BFGS: 354 15:47:26 -617.018966 6.420949 BFGS: 355 15:47:26 -617.130588 6.891671 BFGS: 356 15:47:27 -617.240030 7.249558 BFGS: 357 15:47:27 -617.349483 7.534788 BFGS: 358 15:47:27 -617.461803 7.719881 BFGS: 359 15:47:28 -617.579478 7.822869 BFGS: 360 15:47:28 -617.704372 7.827771 BFGS: 361 15:47:28 -617.840651 7.743683 BFGS: 362 15:47:29 -617.981330 7.558545 BFGS: 363 15:47:29 -618.129545 7.288334 BFGS: 364 15:47:29 -618.287820 6.923716 BFGS: 365 15:47:30 -618.460600 6.476649 BFGS: 366 15:47:30 -618.649457 5.911019 BFGS: 367 15:47:31 -618.863842 5.216099 BFGS: 368 15:47:31 -619.098349 4.431837 BFGS: 369 15:47:31 -619.379532 3.503044 BFGS: 370 15:47:32 -619.645936 4.947411 BFGS: 371 15:47:32 -619.943347 4.704569 BFGS: 372 15:47:32 -620.243114 5.281112 BFGS: 373 15:47:32 -620.582436 5.038284 BFGS: 374 15:47:33 -620.947829 5.368603 BFGS: 375 15:47:33 -621.271252 4.820022 BFGS: 376 15:47:33 -621.652796 6.027230 BFGS: 377 15:47:34 -621.958008 5.869731 BFGS: 378 15:47:35 -622.343458 6.743483 BFGS: 379 15:47:35 -622.771470 8.702274 BFGS: 380 15:47:36 -623.235148 9.771868 BFGS: 381 15:47:36 -623.725415 13.031210 BFGS: 382 15:47:37 -624.231293 14.906103 BFGS: 383 15:47:37 -624.781255 16.738901 BFGS: 384 15:47:37 -625.413610 17.463535 BFGS: 385 15:47:38 -626.198218 16.721000 BFGS: 386 15:47:38 -627.094135 14.013852 BFGS: 387 15:47:38 -628.208615 11.615894 BFGS: 388 15:47:39 -629.243602 9.416754 BFGS: 389 15:47:39 -630.528639 10.260974 BFGS: 390 15:47:39 -631.536045 10.640777 BFGS: 391 15:47:40 -632.420580 10.261142 BFGS: 392 15:47:40 -633.222471 9.822032 BFGS: 393 15:47:41 -633.745207 7.674739 BFGS: 394 15:47:41 -633.946418 6.648941 BFGS: 395 15:47:41 -634.115519 4.316199 BFGS: 396 15:47:42 -634.204892 3.894029 BFGS: 397 15:47:42 -634.279018 3.545890 BFGS: 398 15:47:42 -634.369560 3.993082 BFGS: 399 15:47:43 -634.453087 4.962014 BFGS: 400 15:47:43 -634.518305 5.867445 BFGS: 401 15:47:43 -634.573273 6.503304 BFGS: 402 15:47:44 -634.625490 6.990052 BFGS: 403 15:47:44 -634.669017 7.168231 BFGS: 404 15:47:44 -634.711979 7.322934 BFGS: 405 15:47:44 -634.758814 7.440544 BFGS: 406 15:47:45 -634.820587 7.727645 BFGS: 407 15:47:45 -634.901114 8.165430 BFGS: 408 15:47:45 -635.014735 8.893983 BFGS: 409 15:47:46 -635.189829 9.934731 BFGS: 410 15:47:46 -635.369549 10.757622 BFGS: 411 15:47:47 -635.554888 11.384631 BFGS: 412 15:47:47 -635.748255 11.851978 BFGS: 413 15:47:48 -635.954851 12.210754 BFGS: 414 15:47:48 -636.174136 12.443458 BFGS: 415 15:47:49 -636.413671 12.589101 BFGS: 416 15:47:49 -636.667865 12.653795 BFGS: 417 15:47:49 -636.976767 12.535415 BFGS: 418 15:47:50 -637.186814 12.730048 BFGS: 419 15:47:50 -637.588914 12.128496 BFGS: 420 15:47:51 -637.950597 11.855430 BFGS: 421 15:47:52 -638.414030 11.346686 BFGS: 422 15:47:52 -638.854505 10.901252 BFGS: 423 15:47:53 -639.347797 10.290107 BFGS: 424 15:47:53 -639.833148 9.617978 BFGS: 425 15:47:54 -640.357269 8.743317 BFGS: 426 15:47:54 -640.857641 7.927507 BFGS: 427 15:47:54 -641.430858 7.365318 BFGS: 428 15:47:55 -641.925315 7.244199 BFGS: 429 15:47:55 -642.549478 6.707849 BFGS: 430 15:47:56 -643.056623 6.510203 BFGS: 431 15:47:56 -643.546708 6.294008 BFGS: 432 15:47:57 -643.994016 6.084836 BFGS: 433 15:47:57 -644.460940 5.865028 BFGS: 434 15:47:58 -644.923767 5.619346 BFGS: 435 15:47:58 -645.391800 5.476673 BFGS: 436 15:47:59 -645.877000 5.527703 BFGS: 437 15:47:59 -646.349916 5.850070 BFGS: 438 15:48:00 -646.857645 6.193785 BFGS: 439 15:48:00 -647.356648 6.525930 BFGS: 440 15:48:01 -647.883572 6.857547 BFGS: 441 15:48:01 -648.405329 7.175486 BFGS: 442 15:48:02 -648.945121 7.472302 BFGS: 443 15:48:02 -649.467063 7.746637 BFGS: 444 15:48:02 -649.995089 8.008613 BFGS: 445 15:48:02 -650.496510 8.283915 BFGS: 446 15:48:03 -651.012895 8.551087 BFGS: 447 15:48:03 -651.514375 8.852616 BFGS: 448 15:48:04 -652.072518 9.087957 BFGS: 449 15:48:04 -652.592474 9.405182 BFGS: 450 15:48:05 -653.141933 9.692237 BFGS: 451 15:48:05 -653.691643 10.328926 BFGS: 452 15:48:05 -654.235209 10.929882 BFGS: 453 15:48:05 -654.755590 11.487986 BFGS: 454 15:48:06 -655.235760 11.913413 BFGS: 455 15:48:06 -655.668200 12.217220 BFGS: 456 15:48:07 -656.066065 12.307647 BFGS: 457 15:48:07 -656.437012 12.242880 BFGS: 458 15:48:08 -656.831737 11.799011 BFGS: 459 15:48:08 -657.224375 11.486472 BFGS: 460 15:48:09 -657.708122 11.594364 BFGS: 461 15:48:09 -658.210122 11.739694 BFGS: 462 15:48:10 -658.729526 11.897465 BFGS: 463 15:48:10 -659.770152 13.614491 BFGS: 464 15:48:11 -661.265478 15.078078 BFGS: 465 15:48:11 -661.337232 16.279810 BFGS: 466 15:48:12 -662.529997 15.458908 BFGS: 467 15:48:12 -663.443652 13.400667 BFGS: 468 15:48:13 -664.249402 11.850509 BFGS: 469 15:48:13 -664.848509 11.668107 BFGS: 470 15:48:14 -665.345625 11.357305 BFGS: 471 15:48:14 -665.779463 10.913479 BFGS: 472 15:48:15 -666.150823 10.489548 BFGS: 473 15:48:15 -666.556932 9.809047 BFGS: 474 15:48:16 -666.897703 9.229784 BFGS: 475 15:48:16 -667.340011 8.331619 BFGS: 476 15:48:16 -667.824230 7.294894 BFGS: 477 15:48:17 -668.350026 6.890548 BFGS: 478 15:48:17 -668.777347 6.571876 BFGS: 479 15:48:18 -669.134224 6.579577 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BFGS: 530 15:48:41 -673.981531 2.270734 BFGS: 531 15:48:41 -673.986461 2.279925 BFGS: 532 15:48:41 -673.990240 2.308680 BFGS: 533 15:48:42 -673.995392 2.401654 BFGS: 534 15:48:42 -674.002518 2.526012 BFGS: 535 15:48:42 -674.012029 2.675460 BFGS: 536 15:48:43 -674.022807 2.694224 BFGS: 537 15:48:43 -674.036108 2.551349 BFGS: 538 15:48:44 -674.054601 2.140610 BFGS: 539 15:48:44 -674.079238 1.455165 BFGS: 540 15:48:44 -674.102916 0.748443 BFGS: 541 15:48:45 -674.116627 0.636494 BFGS: 542 15:48:45 -674.122494 0.603107 BFGS: 543 15:48:45 -674.126593 0.601280 BFGS: 544 15:48:46 -674.131935 0.770414 BFGS: 545 15:48:46 -674.138749 0.897413 BFGS: 546 15:48:47 -674.145508 0.912402 BFGS: 547 15:48:47 -674.150433 0.810133 BFGS: 548 15:48:48 -674.153367 0.683118 BFGS: 549 15:48:48 -674.155735 0.622907 BFGS: 550 15:48:48 -674.158349 0.637147 BFGS: 551 15:48:49 -674.162032 0.697327 BFGS: 552 15:48:49 -674.167364 0.711465 BFGS: 553 15:48:49 -674.174563 0.755644 BFGS: 554 15:48:50 -674.182106 0.755905 BFGS: 555 15:48:50 -674.188468 0.741741 BFGS: 556 15:48:51 -674.193182 0.697807 BFGS: 557 15:48:51 -674.196976 0.738766 BFGS: 558 15:48:52 -674.200126 0.928497 BFGS: 559 15:48:52 -674.202477 1.024982 BFGS: 560 15:48:52 -674.204471 1.062004 BFGS: 561 15:48:53 -674.206942 1.101912 BFGS: 562 15:48:54 -674.210473 1.158715 BFGS: 563 15:48:54 -674.214755 1.240334 BFGS: 564 15:48:54 -674.218008 1.296817 BFGS: 565 15:48:55 -674.219545 1.316736 BFGS: 566 15:48:55 -674.220223 1.325247 BFGS: 567 15:48:55 -674.220600 1.351335 BFGS: 568 15:48:56 -674.220797 1.362939 BFGS: 569 15:48:56 -674.220921 1.376840 BFGS: 570 15:48:56 -674.220974 1.370134 BFGS: 571 15:48:57 -674.221024 1.357885 BFGS: 572 15:48:57 -674.221035 1.349844 BFGS: 573 15:48:58 -674.221074 1.318182 BFGS: 574 15:48:58 -674.221114 1.303354 BFGS: 575 15:48:58 -674.221254 1.265582 BFGS: 576 15:48:59 -674.221512 1.239056 BFGS: 577 15:48:59 -674.222311 1.186182 BFGS: 578 15:49:00 -674.224103 1.135201 BFGS: 579 15:49:00 -674.229041 1.198813 BFGS: 580 15:49:01 -674.240639 1.522631 BFGS: 581 15:49:01 -674.267010 1.878771 BFGS: 582 15:49:02 -674.313431 1.980081 BFGS: 583 15:49:02 -674.361300 1.454729 BFGS: 584 15:49:02 -674.387796 0.662814 BFGS: 585 15:49:02 -674.392783 0.272681 BFGS: 586 15:49:03 -674.393175 0.239734 BFGS: 587 15:49:03 -674.393314 0.256326 BFGS: 588 15:49:04 -674.393405 0.300695 BFGS: 589 15:49:04 -674.393433 0.318123 BFGS: 590 15:49:05 -674.393449 0.320756 BFGS: 591 15:49:05 -674.393458 0.326669 BFGS: 592 15:49:06 -674.393462 0.326542 BFGS: 593 15:49:06 -674.393465 0.330652 BFGS: 594 15:49:07 -674.393467 0.331189 BFGS: 595 15:49:07 -674.393475 0.333404 BFGS: 596 15:49:08 -674.393488 0.337461 BFGS: 597 15:49:09 -674.393529 0.343023 BFGS: 598 15:49:09 -674.393625 0.353920 BFGS: 599 15:49:09 -674.393890 0.368185 BFGS: 600 15:49:10 -674.394550 0.401833 BFGS: 601 15:49:10 -674.396211 0.460833 BFGS: 602 15:49:11 -674.399886 0.508929 BFGS: 603 15:49:11 -674.406262 0.474374 BFGS: 604 15:49:11 -674.412820 0.332393 BFGS: 605 15:49:12 -674.415872 0.179903 BFGS: 606 15:49:12 -674.416445 0.117059 BFGS: 607 15:49:12 -674.416535 0.107257 BFGS: 608 15:49:13 -674.416587 0.114609 BFGS: 609 15:49:13 -674.416604 0.114018 BFGS: 610 15:49:13 -674.416694 0.121371 BFGS: 611 15:49:14 -674.416788 0.123372 BFGS: 612 15:49:14 -674.417075 0.169668 BFGS: 613 15:49:14 -674.417465 0.174445 BFGS: 614 15:49:15 -674.419484 0.160099 BFGS: 615 15:49:15 -674.419844 0.115146 BFGS: 616 15:49:16 -674.419963 0.107470 BFGS: 617 15:49:16 -674.419978 0.113790 BFGS: 618 15:49:16 -674.419986 0.115702 BFGS: 619 15:49:17 -674.419989 0.115118 BFGS: 620 15:49:17 -674.419991 0.113072 BFGS: 621 15:49:18 -674.419992 0.111476 BFGS: 622 15:49:18 -674.419992 0.108892 BFGS: 623 15:49:19 -674.419992 0.108645 BFGS: 624 15:49:19 -674.419992 0.108183 BFGS: 625 15:49:19 -674.419992 0.108233 BFGS: 626 15:49:20 -674.419992 0.108394 BFGS: 627 15:49:21 -674.419992 0.108499 BFGS: 628 15:49:21 -674.419992 0.108739 BFGS: 629 15:49:22 -674.419992 0.109071 BFGS: 630 15:49:22 -674.419992 0.109634 BFGS: 631 15:49:23 -674.419993 0.110522 BFGS: 632 15:49:23 -674.419993 0.111952 BFGS: 633 15:49:23 -674.419995 0.114192 BFGS: 634 15:49:24 -674.419998 0.117595 BFGS: 635 15:49:24 -674.420007 0.122383 BFGS: 636 15:49:24 -674.420028 0.127951 BFGS: 637 15:49:25 -674.420056 0.129747 BFGS: 638 15:49:25 -674.420088 0.127988 BFGS: 639 15:49:26 -674.420121 0.123454 BFGS: 640 15:49:26 -674.420154 0.116473 BFGS: 641 15:49:26 -674.420182 0.107159 BFGS: 642 15:49:27 -674.420202 0.095397 BFGS: 643 15:49:27 -674.420210 0.083880 BFGS: 644 15:49:28 -674.420211 0.082140 BFGS: 645 15:49:28 -674.420218 0.086824 BFGS: 646 15:49:28 -674.420225 0.089951 BFGS: 647 15:49:29 -674.420248 0.098532 BFGS: 648 15:49:29 -674.420294 0.109363 BFGS: 649 15:49:29 -674.420337 0.114395 BFGS: 650 15:49:30 -674.420380 0.116618 BFGS: 651 15:49:30 -674.420422 0.117265 BFGS: 652 15:49:30 -674.420464 0.116865 BFGS: 653 15:49:31 -674.420505 0.115726 BFGS: 654 15:49:31 -674.420545 0.114049 BFGS: 655 15:49:31 -674.420583 0.111979 BFGS: 656 15:49:31 -674.420619 0.109747 BFGS: 657 15:49:32 -674.420654 0.106926 BFGS: 658 15:49:32 -674.420685 0.104580 BFGS: 659 15:49:32 -674.420716 0.101407 BFGS: 660 15:49:32 -674.420741 0.099267 BFGS: 661 15:49:32 -674.420768 0.095602 BFGS: 662 15:49:33 -674.420788 0.094176 BFGS: 663 15:49:33 -674.420811 0.090375 BFGS: 664 15:49:33 -674.420828 0.088910 BFGS: 665 15:49:33 -674.420845 0.087901 BFGS: 666 15:49:34 -674.420858 0.090196 BFGS: 667 15:49:34 -674.420872 0.092389 BFGS: 668 15:49:34 -674.420883 0.094044 BFGS: 669 15:49:34 -674.420894 0.095395 BFGS: 670 15:49:35 -674.420903 0.096256 BFGS: 671 15:49:35 -674.420912 0.096638 BFGS: 672 15:49:35 -674.420920 0.096663 BFGS: 673 15:49:35 -674.420928 0.096005 BFGS: 674 15:49:36 -674.420934 0.095188 BFGS: 675 15:49:36 -674.420940 0.093491 BFGS: 676 15:49:36 -674.420945 0.091786 BFGS: 677 15:49:37 -674.420949 0.089019 BFGS: 678 15:49:37 -674.420951 0.086613 BFGS: 679 15:49:37 -674.420952 0.083082 BFGS: 680 15:49:37 -674.420952 0.082981 BFGS: 681 15:49:38 -674.420952 0.083005 BFGS: 682 15:49:38 -674.420952 0.082933 BFGS: 683 15:49:38 -674.420952 0.082602 BFGS: 684 15:49:39 -674.420952 0.082360 BFGS: 685 15:49:39 -674.420952 0.081849 BFGS: 686 15:49:39 -674.420952 0.081140 BFGS: 687 15:49:39 -674.420952 0.079965 BFGS: 688 15:49:40 -674.420953 0.078192 BFGS: 689 15:49:40 -674.420955 0.078960 BFGS: 690 15:49:40 -674.420959 0.080463 BFGS: 691 15:49:41 -674.420970 0.082140 BFGS: 692 15:49:41 -674.420997 0.083367 BFGS: 693 15:49:42 -674.421059 0.082373 BFGS: 694 15:49:42 -674.421163 0.077584 BFGS: 695 15:49:42 -674.421315 0.068473 BFGS: 696 15:49:42 -674.421479 0.060078 BFGS: 697 15:49:43 -674.421623 0.049071 BFGS: 698 15:49:43 -674.421733 0.045454 BFGS: 699 15:49:43 -674.421872 0.034560 BFGS: 700 15:49:44 -674.422018 0.027208 BFGS: 701 15:49:44 -674.422133 0.021418 BFGS: 702 15:49:44 -674.422225 0.014894 BFGS: 703 15:49:44 -674.422282 0.007603 BFGS: 704 15:49:45 -674.422297 0.002718 BFGS: 705 15:49:45 -674.422298 0.001688 BFGS: 706 15:49:45 -674.422298 0.000205 BFGS: 707 15:49:45 -674.422298 0.000034 BFGS: 708 15:49:46 -674.422298 0.000005 BFGS: 709 15:49:46 -674.422298 0.000002 BFGS: 710 15:49:46 -674.422298 0.000000 BFGS: 711 15:49:46 -674.422298 0.000000 BFGS: 712 15:49:47 -674.422298 0.000000 BFGS: 713 15:49:47 -674.422298 0.000000 Minimization converged after 713 steps. Maximum force component: 3.8312092310583864e-09 eV/Angstrom Maximum stress component: 6.586806550520653e-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 6.94572576e-01] [2.49860365e-01 9.07604702e-01 6.94572576e-01] [9.23952979e-02 3.42255673e-01 6.94572576e-01] [3.89833765e-02 7.01127646e-01 1.58779399e-01] [2.98872354e-01 3.37855741e-01 1.58779399e-01] [6.62144259e-01 9.61016624e-01 1.58779399e-01] [8.86080971e-01 5.52916055e-01 6.97437694e-01] [4.47083945e-01 3.33164926e-01 6.97437694e-01] [6.66835074e-01 1.13919029e-01 6.97437694e-01] [6.76976387e-01 6.06251499e-01 3.11816920e-01] [3.93748501e-01 7.07248985e-02 3.11816920e-01] [9.29275101e-01 3.23023613e-01 3.11816920e-01] [2.32304390e-01 6.78375458e-01 3.17098753e-01] [3.21624542e-01 5.53928942e-01 3.17098753e-01] [4.46071058e-01 7.67695610e-01 3.17098753e-01] [9.69809148e-01 5.89593471e-02 5.71257163e-01] [9.41040653e-01 9.10849811e-01 5.71257163e-01] [8.91501887e-02 3.01908517e-02 5.71257163e-01] [7.14476118e-01 2.26041545e-01 9.94614023e-01] [7.73958455e-01 4.88434582e-01 9.94614023e-01] [5.11565418e-01 2.85523882e-01 9.94614023e-01] [9.11857020e-01 9.69837376e-01 5.71695425e-01] [3.01626245e-02 9.42019655e-01 5.71695425e-01] [5.79803451e-02 8.81429796e-02 5.71695425e-01] [3.33333330e-01 6.66666670e-01 8.77634808e-02] [9.99999997e-01 3.33333318e-09 4.62526453e-01] [5.26413726e-02 9.41419416e-01 9.84425460e-01] [5.85805838e-02 1.11221966e-01 9.84425460e-01] [8.88778034e-01 9.47358627e-01 9.84425460e-01] [8.86401779e-01 7.88391409e-01 9.27565997e-01] [2.11608591e-01 9.80103808e-02 9.27565997e-01] [9.01989619e-01 1.13598221e-01 9.27565997e-01] [3.57066334e-01 8.38428271e-01 4.75845024e-02] [1.61571729e-01 5.18638073e-01 4.75845024e-02] [4.81361927e-01 6.42933666e-01 4.75845024e-02] [4.56669232e-01 2.75266507e-02 9.83184541e-01] [9.72473349e-01 4.29142591e-01 9.83184541e-01] [5.70857409e-01 5.43330768e-01 9.83184541e-01] [2.31392454e-01 5.75329781e-01 2.39936154e-01] [4.24670219e-01 6.56062684e-01 2.39936154e-01] [3.43937316e-01 7.68607546e-01 2.39936154e-01] [7.77030709e-01 3.67143759e-01 9.94516384e-01] [6.32856241e-01 4.09886959e-01 9.94516384e-01] [5.90113041e-01 2.22969291e-01 9.94516384e-01] [7.57580304e-01 6.01192900e-01 9.75463005e-01] [3.98807100e-01 1.56387415e-01 9.75463005e-01] [8.43612585e-01 2.42419696e-01 9.75463005e-01] [9.67851411e-01 8.25622473e-01 4.91828478e-01] [1.74377527e-01 1.42228948e-01 4.91828478e-01] [8.57771052e-01 3.21485886e-02 4.91828478e-01] [3.33333330e-01 6.66666670e-01 4.82267599e-01] [3.33333330e-01 6.66666670e-01 8.42020743e-01] [9.99999997e-01 3.33333318e-09 2.15606749e-01] [9.99999997e-01 3.33333318e-09 7.57366974e-01]] cellpar = Cell([[7.918444773641307, -0.2908998451170961, 7.790709026778553e-37], [-3.707295730992283, 7.00302425499606, -2.7497187162695942e-36], [1.1000117925586836e-36, -1.802498809863181e-35, 6.713249154950105]]) forces = [[-1.40178026e-09 1.41349161e-09 9.85527401e-10] [-5.23229517e-10 -1.92072312e-09 9.85527401e-10] [ 1.92500978e-09 5.07231507e-10 9.85527401e-10] [ 6.14727400e-10 -2.66837844e-11 1.93881710e-10] [-2.84254865e-10 5.45711437e-10 1.93881710e-10] [-3.30472535e-10 -5.19027653e-10 1.93881710e-10] [ 1.73807688e-10 6.01963352e-10 2.29423290e-10] [-6.08219399e-10 -1.50459803e-10 2.29423290e-10] [ 4.34411711e-10 -4.51503549e-10 2.29423290e-10] [-9.91445545e-10 2.01642024e-11 -9.19155284e-10] [ 4.78260061e-10 -8.68699130e-10 -9.19155284e-10] [ 5.13185484e-10 8.48534927e-10 -9.19155284e-10] [-9.29915232e-10 7.06262427e-10 7.70489597e-10] [-1.46683587e-10 -1.15846143e-09 7.70489597e-10] [ 1.07659882e-09 4.52199001e-10 7.70489597e-10] [-2.85833251e-09 -1.68073856e-10 6.58298513e-10] [ 1.57472248e-09 -2.39135164e-09 6.58298513e-10] [ 1.28361003e-09 2.55942550e-09 6.58298513e-10] [ 2.70398449e-09 -1.58406093e-09 -2.60855569e-10] [ 1.98447632e-11 3.13374972e-09 -2.60855569e-10] [-2.72382925e-09 -1.54968879e-09 -2.60855569e-10] [ 3.04575528e-11 4.45148487e-10 -1.07158836e-09] [-4.00738675e-10 -1.96197229e-10 -1.07158836e-09] [ 3.70281122e-10 -2.48951258e-10 -1.07158836e-09] [-4.87696106e-46 7.99147479e-45 -2.97635489e-09] [ 4.99121607e-28 -9.42832990e-28 -1.38561500e-09] [-1.56548118e-09 3.52006838e-09 -5.33200538e-10] [-2.26572805e-09 -3.11578066e-09 -5.33200538e-10] [ 3.83120923e-09 -4.04287724e-10 -5.33200538e-10] [-9.42655093e-10 1.03801060e-09 2.92824180e-10] [-4.27616002e-10 -1.33536856e-09 2.92824180e-10] [ 1.37027109e-09 2.97357958e-10 2.92824180e-10] [ 1.48918634e-10 1.57265340e-09 -4.84010604e-10] [-1.43641711e-09 -6.57359378e-10 -4.84010604e-10] [ 1.28749848e-09 -9.15294018e-10 -4.84010604e-10] [ 2.24875102e-10 -1.61031325e-09 -4.83096123e-10] [ 1.28213463e-09 9.99904175e-10 -4.83096123e-10] [-1.50700973e-09 6.10409072e-10 -4.83096123e-10] [-2.91937767e-10 -1.59892144e-09 2.48011257e-10] [ 1.53067547e-09 5.46635200e-10 2.48011257e-10] [-1.23873771e-09 1.05228624e-09 2.48011257e-10] [-1.60395990e-09 6.33378283e-10 6.31323102e-10] [ 2.53458264e-10 -1.70575916e-09 6.31323102e-10] [ 1.35050163e-09 1.07238087e-09 6.31323102e-10] [ 3.28226782e-09 6.61840699e-11 -2.20075253e-10] [-1.69845100e-09 2.80943528e-09 -2.20075253e-10] [-1.58381683e-09 -2.87561935e-09 -2.20075253e-10] [-4.42685230e-11 -2.45231801e-09 -1.92156707e-10] [ 2.14590395e-09 1.18782134e-09 -1.92156707e-10] [-2.10163543e-09 1.26449667e-09 -1.92156707e-10] [ 1.78896867e-46 -2.93143575e-45 1.09178760e-09] [-8.70176309e-47 1.42588632e-45 -5.31058886e-10] [ 2.80207845e-46 -4.59153539e-45 1.71007720e-09] [ 4.18535895e-46 -6.85820332e-45 2.55427784e-09]] stress = [-6.33859167e-11 -6.33859167e-11 -6.58680655e-11 4.03893251e-47 1.02346744e-46 5.95305028e-26] energy per atom = -12.489301814921074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0