element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB5C2_aP32_2_2i_10i_be3i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3121', '1.0429972', '0.90619658', '81.4657', '84.8904', '69.5232', '0.97127232', '0.28634167', '0.88952091', '0.54154437', '0.17907748', '0.68359548', '0.89954245', '0.039867596', '0.25140484', '0.39881354', '0.51341215', '0.74801532', '0.34758436', '0.74175359', '0.02394655', '0.69536981', '0.56523004', '0.87918659', '0.77355791', '0.62253698', '0.47845873', '0.81002745', '0.91861989', '0.61565122', '0.30048927', '0.11246898', '0.92632539', '0.84240142', '0.24435074', '0.55031107', '0.50191015', '0.86543536', '0.67292103', '0.0038954767', '0.59790901', '0.78130601', '0.75299418', '0.72063101', '0.69834653', '0.80156893', '0.42969912', '0.37424781', '0.31625586', '0.9206846', '0.83960345'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.97127232 0.28634167 0.88952091] [0.54154437 0.17907748 0.68359548] [0.89954245 0.0398676 0.25140484] [0.39881354 0.51341215 0.74801532] [0.34758436 0.74175359 0.02394655] [0.69536981 0.56523004 0.87918659] [0.77355791 0.62253698 0.47845873] [0.81002745 0.91861989 0.61565122] [0.30048927 0.11246898 0.92632539] [0.84240142 0.24435074 0.55031107] [0.50191015 0.86543536 0.67292103] [0.00389548 0.59790901 0.78130601] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.75299418 0.72063101 0.69834653] [0.80156893 0.42969912 0.37424781] [0.31625586 0.9206846 0.83960345]] spacegroup = 2 cell = [[7.3121, 0, 0], [2.6679638417643, 7.1446113392569, 0], [0.59013721675955, 0.82929080244785, 6.5475599478257]] ========================================= Step Time Energy fmax BFGS: 0 10:56:25 -226.569931 39.0496 BFGS: 1 10:56:26 -239.821675 19.0369 BFGS: 2 10:56:26 -244.824622 27.3742 BFGS: 3 10:56:26 -249.216995 12.9924 BFGS: 4 10:56:26 -251.236247 9.1220 BFGS: 5 10:56:26 -253.207377 4.4304 BFGS: 6 10:56:26 -254.632098 4.2499 BFGS: 7 10:56:26 -255.798355 4.1153 BFGS: 8 10:56:26 -256.758180 4.3882 BFGS: 9 10:56:26 -257.664879 4.5928 BFGS: 10 10:56:26 -258.578017 4.7513 BFGS: 11 10:56:26 -259.495292 4.9136 BFGS: 12 10:56:26 -260.419160 5.0439 BFGS: 13 10:56:26 -261.349077 5.1733 BFGS: 14 10:56:26 -262.299768 5.3451 BFGS: 15 10:56:26 -263.288513 5.5138 BFGS: 16 10:56:26 -264.337845 5.6891 BFGS: 17 10:56:26 -265.309964 5.8893 BFGS: 18 10:56:26 -266.511922 6.0518 BFGS: 19 10:56:27 -267.788164 6.2194 BFGS: 20 10:56:27 -269.169553 6.3900 BFGS: 21 10:56:27 -270.650108 6.5531 BFGS: 22 10:56:27 -272.221876 6.7450 BFGS: 23 10:56:27 -273.843046 7.1954 BFGS: 24 10:56:27 -275.761789 7.1790 BFGS: 25 10:56:27 -277.724556 7.3258 BFGS: 26 10:56:28 -280.084012 7.7237 BFGS: 27 10:56:28 -282.432442 8.0404 BFGS: 28 10:56:28 -284.963670 8.3624 BFGS: 29 10:56:28 -287.747222 8.6857 BFGS: 30 10:56:28 -290.840245 9.0376 BFGS: 31 10:56:28 -294.268766 9.4147 BFGS: 32 10:56:28 -298.056224 9.8191 BFGS: 33 10:56:28 -302.186298 10.2487 BFGS: 34 10:56:28 -306.565592 10.6876 BFGS: 35 10:56:28 -310.964496 11.1083 BFGS: 36 10:56:29 -315.168823 11.4634 BFGS: 37 10:56:29 -319.522270 11.6975 BFGS: 38 10:56:29 -323.462027 11.8050 BFGS: 39 10:56:29 -326.882341 11.6472 BFGS: 40 10:56:29 -329.883133 11.4239 BFGS: 41 10:56:30 -332.685174 11.2449 BFGS: 42 10:56:30 -335.480589 11.0781 BFGS: 43 10:56:30 -338.289311 10.8838 BFGS: 44 10:56:30 -341.123918 10.6651 BFGS: 45 10:56:30 -343.972876 10.4046 BFGS: 46 10:56:31 -346.839847 10.2955 BFGS: 47 10:56:31 -349.726297 10.4451 BFGS: 48 10:56:31 -352.632633 10.5854 BFGS: 49 10:56:31 -355.565216 10.7038 BFGS: 50 10:56:31 -358.533289 10.8148 BFGS: 51 10:56:32 -361.541924 11.1561 BFGS: 52 10:56:32 -364.591309 12.3588 BFGS: 53 10:56:32 -367.640442 13.3955 BFGS: 54 10:56:33 -370.670849 14.4625 BFGS: 55 10:56:33 -373.633474 15.3790 BFGS: 56 10:56:33 -376.500039 16.2174 BFGS: 57 10:56:33 -379.212957 17.2043 BFGS: 58 10:56:33 -381.832302 17.4045 BFGS: 59 10:56:33 -384.329826 17.7953 BFGS: 60 10:56:33 -386.749660 17.9504 BFGS: 61 10:56:34 -389.108481 18.2037 BFGS: 62 10:56:34 -391.358346 19.0932 BFGS: 63 10:56:34 -393.488397 20.1277 BFGS: 64 10:56:34 -395.497336 20.4645 BFGS: 65 10:56:34 -397.479584 21.1396 BFGS: 66 10:56:35 -399.436744 21.4585 BFGS: 67 10:56:35 -401.393484 21.8675 BFGS: 68 10:56:35 -403.343024 22.1480 BFGS: 69 10:56:35 -405.289924 22.3805 BFGS: 70 10:56:35 -407.227451 22.5647 BFGS: 71 10:56:35 -409.156708 22.6521 BFGS: 72 10:56:36 -411.070946 22.7776 BFGS: 73 10:56:36 -412.973090 22.6945 BFGS: 74 10:56:36 -414.852161 22.8424 BFGS: 75 10:56:36 -416.711574 22.6243 BFGS: 76 10:56:36 -418.538818 22.6784 BFGS: 77 10:56:36 -420.315558 22.5457 BFGS: 78 10:56:36 -422.040017 22.1467 BFGS: 79 10:56:36 -423.667145 22.4344 BFGS: 80 10:56:36 -425.253070 21.2917 BFGS: 81 10:56:37 -426.762708 21.3794 BFGS: 82 10:56:37 -428.255357 20.4015 BFGS: 83 10:56:37 -429.742484 19.8978 BFGS: 84 10:56:37 -431.234652 19.1635 BFGS: 85 10:56:37 -432.742928 18.4288 BFGS: 86 10:56:37 -434.257728 17.6553 BFGS: 87 10:56:37 -435.775754 16.8127 BFGS: 88 10:56:37 -437.284876 15.9287 BFGS: 89 10:56:38 -438.775503 16.4859 BFGS: 90 10:56:38 -440.237024 17.0916 BFGS: 91 10:56:38 -441.663895 18.2579 BFGS: 92 10:56:38 -443.064923 18.3440 BFGS: 93 10:56:38 -444.445132 19.5974 BFGS: 94 10:56:38 -445.816819 19.9640 BFGS: 95 10:56:38 -447.187275 20.8361 BFGS: 96 10:56:39 -448.560036 21.4022 BFGS: 97 10:56:39 -449.937884 22.0702 BFGS: 98 10:56:39 -451.315098 22.7125 BFGS: 99 10:56:39 -452.690034 23.1764 BFGS: 100 10:56:39 -454.055618 23.8464 BFGS: 101 10:56:39 -455.404717 24.1732 BFGS: 102 10:56:39 -456.733227 24.6906 BFGS: 103 10:56:39 -458.034919 25.4145 BFGS: 104 10:56:39 -459.316422 25.7897 BFGS: 105 10:56:40 -460.580933 26.7712 BFGS: 106 10:56:40 -461.834783 26.9800 BFGS: 107 10:56:40 -463.083582 27.6504 BFGS: 108 10:56:40 -464.330682 27.9314 BFGS: 109 10:56:40 -465.575019 28.3778 BFGS: 110 10:56:40 -466.823477 28.5646 BFGS: 111 10:56:40 -468.063236 28.9373 BFGS: 112 10:56:40 -469.310247 28.9437 BFGS: 113 10:56:41 -470.545058 29.3031 BFGS: 114 10:56:41 -471.782579 29.1478 BFGS: 115 10:56:41 -473.011468 29.3426 BFGS: 116 10:56:41 -474.232915 29.2798 BFGS: 117 10:56:41 -475.450674 29.2052 BFGS: 118 10:56:41 -476.663540 29.1488 BFGS: 119 10:56:42 -477.869421 28.9214 BFGS: 120 10:56:42 -479.076753 28.8601 BFGS: 121 10:56:42 -480.272148 28.3736 BFGS: 122 10:56:43 -481.470911 28.3924 BFGS: 123 10:56:43 -482.657572 27.7845 BFGS: 124 10:56:43 -483.841098 27.5028 BFGS: 125 10:56:44 -485.016191 27.0147 BFGS: 126 10:56:44 -486.184229 26.3401 BFGS: 127 10:56:44 -487.339887 25.9754 BFGS: 128 10:56:44 -488.485247 25.0700 BFGS: 129 10:56:45 -489.618889 24.5908 BFGS: 130 10:56:45 -490.738931 24.2117 BFGS: 131 10:56:45 -491.849717 23.7944 BFGS: 132 10:56:45 -492.950154 23.4451 BFGS: 133 10:56:46 -494.044617 22.9902 BFGS: 134 10:56:46 -495.136552 22.6010 BFGS: 135 10:56:46 -496.226459 22.1596 BFGS: 136 10:56:46 -497.319270 21.7459 BFGS: 137 10:56:47 -498.412582 21.3124 BFGS: 138 10:56:47 -499.512474 20.8995 BFGS: 139 10:56:47 -500.611779 20.4697 BFGS: 140 10:56:48 -501.716356 20.0642 BFGS: 141 10:56:48 -502.820403 19.6305 BFGS: 142 10:56:48 -503.924725 19.2294 BFGS: 143 10:56:48 -505.030309 18.7832 BFGS: 144 10:56:49 -506.125765 18.3782 BFGS: 145 10:56:49 -507.218125 17.9312 BFGS: 146 10:56:49 -508.284344 17.5029 BFGS: 147 10:56:50 -509.333882 17.6553 BFGS: 148 10:56:50 -510.345031 17.5603 BFGS: 149 10:56:50 -511.331969 17.5008 BFGS: 150 10:56:50 -512.293348 17.2315 BFGS: 151 10:56:50 -513.250690 16.9618 BFGS: 152 10:56:50 -514.206303 16.4813 BFGS: 153 10:56:50 -515.181054 16.1361 BFGS: 154 10:56:50 -516.159438 15.5132 BFGS: 155 10:56:50 -517.164484 15.0859 BFGS: 156 10:56:50 -518.173896 14.4872 BFGS: 157 10:56:50 -519.203155 13.9773 BFGS: 158 10:56:50 -520.235007 13.4495 BFGS: 159 10:56:50 -521.273991 12.9070 BFGS: 160 10:56:50 -522.312071 12.4304 BFGS: 161 10:56:50 -523.348932 11.9238 BFGS: 162 10:56:50 -524.386112 11.4604 BFGS: 163 10:56:51 -525.421451 11.2271 BFGS: 164 10:56:51 -526.457644 11.1436 BFGS: 165 10:56:51 -527.493275 11.0894 BFGS: 166 10:56:51 -528.530387 11.0577 BFGS: 167 10:56:51 -529.566852 11.0176 BFGS: 168 10:56:51 -530.601957 11.0144 BFGS: 169 10:56:51 -531.634393 11.1059 BFGS: 170 10:56:51 -532.661062 11.2024 BFGS: 171 10:56:51 -533.681285 11.2784 BFGS: 172 10:56:51 -534.692584 11.3432 BFGS: 173 10:56:51 -535.700311 11.3777 BFGS: 174 10:56:51 -536.704883 11.3909 BFGS: 175 10:56:51 -537.712220 11.3835 BFGS: 176 10:56:51 -538.721150 11.3624 BFGS: 177 10:56:51 -539.735584 11.3338 BFGS: 178 10:56:51 -540.753288 11.3101 BFGS: 179 10:56:52 -541.776243 11.2895 BFGS: 180 10:56:52 -542.749628 11.2260 BFGS: 181 10:56:52 -544.265728 11.3203 BFGS: 182 10:56:52 -545.706221 12.5529 BFGS: 183 10:56:52 -547.846907 12.8304 BFGS: 184 10:56:52 -549.750066 13.0581 BFGS: 185 10:56:52 -551.875610 13.1034 BFGS: 186 10:56:52 -553.847020 13.5759 BFGS: 187 10:56:52 -555.431861 13.6053 BFGS: 188 10:56:52 -556.728160 13.5222 BFGS: 189 10:56:52 -557.877386 13.5379 BFGS: 190 10:56:52 -558.959758 13.4904 BFGS: 191 10:56:52 -559.998878 13.8148 BFGS: 192 10:56:52 -561.017767 13.5810 BFGS: 193 10:56:52 -562.011756 13.9066 BFGS: 194 10:56:52 -562.997285 13.7222 BFGS: 195 10:56:52 -563.968563 13.8285 BFGS: 196 10:56:52 -564.934780 13.7194 BFGS: 197 10:56:52 -565.892467 13.7169 BFGS: 198 10:56:53 -566.848174 13.6210 BFGS: 199 10:56:53 -567.799498 13.5411 BFGS: 200 10:56:53 -568.750705 13.4331 BFGS: 201 10:56:53 -569.700559 13.3103 BFGS: 202 10:56:53 -570.651466 13.1756 BFGS: 203 10:56:53 -571.601830 13.0144 BFGS: 204 10:56:53 -572.552705 12.8396 BFGS: 205 10:56:53 -573.502649 12.6340 BFGS: 206 10:56:53 -574.451678 12.4171 BFGS: 207 10:56:53 -575.397657 12.1736 BFGS: 208 10:56:53 -576.340053 12.0003 BFGS: 209 10:56:53 -577.275229 11.9357 BFGS: 210 10:56:53 -578.203994 12.0718 BFGS: 211 10:56:53 -579.120459 12.2178 BFGS: 212 10:56:53 -580.027831 12.3371 BFGS: 213 10:56:53 -580.913210 12.3909 BFGS: 214 10:56:54 -581.787510 12.4117 BFGS: 215 10:56:54 -582.628123 12.3237 BFGS: 216 10:56:54 -583.454859 12.2230 BFGS: 217 10:56:54 -584.239747 11.9941 BFGS: 218 10:56:54 -585.004604 11.7741 BFGS: 219 10:56:54 -585.727523 11.4277 BFGS: 220 10:56:54 -586.428778 11.1613 BFGS: 221 10:56:54 -587.091852 10.7368 BFGS: 222 10:56:54 -587.735479 10.4683 BFGS: 223 10:56:54 -588.350177 10.0703 BFGS: 224 10:56:54 -588.945514 9.8004 BFGS: 225 10:56:54 -589.522290 9.4803 BFGS: 226 10:56:54 -590.082222 9.3260 BFGS: 227 10:56:54 -590.630412 9.3231 BFGS: 228 10:56:54 -591.162819 9.1632 BFGS: 229 10:56:54 -591.688383 9.1812 BFGS: 230 10:56:54 -592.197502 9.0170 BFGS: 231 10:56:55 -592.701504 9.0046 BFGS: 232 10:56:55 -593.190865 8.8959 BFGS: 233 10:56:55 -593.673137 8.8236 BFGS: 234 10:56:55 -594.143025 8.7630 BFGS: 235 10:56:55 -594.603225 8.6586 BFGS: 236 10:56:55 -595.051879 8.6226 BFGS: 237 10:56:55 -595.489105 8.4886 BFGS: 238 10:56:55 -595.914117 8.4558 BFGS: 239 10:56:55 -596.326647 8.3206 BFGS: 240 10:56:55 -596.726222 8.2793 BFGS: 241 10:56:55 -597.112619 8.1388 BFGS: 242 10:56:55 -597.485579 8.0881 BFGS: 243 10:56:55 -597.845143 7.9420 BFGS: 244 10:56:55 -598.191380 7.8882 BFGS: 245 10:56:55 -598.524487 7.7238 BFGS: 246 10:56:55 -598.844150 7.6551 BFGS: 247 10:56:56 -599.151186 7.4782 BFGS: 248 10:56:56 -599.445545 7.4006 BFGS: 249 10:56:56 -599.728203 7.2087 BFGS: 250 10:56:56 -599.999244 7.1229 BFGS: 251 10:56:56 -600.259643 6.9203 BFGS: 252 10:56:56 -600.509762 6.8215 BFGS: 253 10:56:56 -600.750621 6.6158 BFGS: 254 10:56:56 -600.982581 6.4977 BFGS: 255 10:56:56 -601.206666 6.2941 BFGS: 256 10:56:56 -601.423383 6.1582 BFGS: 257 10:56:56 -601.633424 5.9608 BFGS: 258 10:56:56 -601.837360 5.8739 BFGS: 259 10:56:56 -602.035971 5.7910 BFGS: 260 10:56:56 -602.229875 5.7139 BFGS: 261 10:56:56 -602.419728 5.6314 BFGS: 262 10:56:56 -602.605869 5.5505 BFGS: 263 10:56:56 -602.789021 5.4688 BFGS: 264 10:56:56 -602.969568 5.3884 BFGS: 265 10:56:56 -603.148079 5.3072 BFGS: 266 10:56:57 -603.324860 5.2246 BFGS: 267 10:56:57 -603.500235 5.1433 BFGS: 268 10:56:57 -603.674464 5.0595 BFGS: 269 10:56:57 -603.847922 4.9855 BFGS: 270 10:56:57 -604.020417 4.9031 BFGS: 271 10:56:57 -604.192601 4.8256 BFGS: 272 10:56:57 -604.363910 4.7468 BFGS: 273 10:56:57 -604.535193 4.6673 BFGS: 274 10:56:57 -604.705694 4.5899 BFGS: 275 10:56:57 -604.876274 4.5124 BFGS: 276 10:56:57 -605.045740 4.4378 BFGS: 277 10:56:57 -605.215147 4.3633 BFGS: 278 10:56:57 -605.383300 4.2874 BFGS: 279 10:56:57 -605.551044 4.2198 BFGS: 280 10:56:57 -605.717020 4.1498 BFGS: 281 10:56:57 -605.882150 4.0856 BFGS: 282 10:56:58 -606.045326 4.0233 BFGS: 283 10:56:58 -606.206682 3.9720 BFGS: 284 10:56:58 -606.363161 3.9140 BFGS: 285 10:56:58 -606.514410 3.8737 BFGS: 286 10:56:58 -606.660161 3.8279 BFGS: 287 10:56:58 -606.800442 3.7987 BFGS: 288 10:56:58 -606.934834 3.7616 BFGS: 289 10:56:58 -607.063925 3.7419 BFGS: 290 10:56:59 -607.187314 3.7198 BFGS: 291 10:56:59 -607.306091 3.7140 BFGS: 292 10:56:59 -607.420244 3.6956 BFGS: 293 10:56:59 -607.531114 3.7785 BFGS: 294 10:57:00 -607.639385 3.8900 BFGS: 295 10:57:00 -607.746745 4.0081 BFGS: 296 10:57:00 -607.853793 4.1220 BFGS: 297 10:57:01 -607.963047 4.2416 BFGS: 298 10:57:01 -608.074724 4.3467 BFGS: 299 10:57:02 -608.191200 4.4434 BFGS: 300 10:57:02 -608.310545 4.5176 BFGS: 301 10:57:02 -608.437121 4.5876 BFGS: 302 10:57:03 -608.569068 5.0118 BFGS: 303 10:57:03 -608.708185 5.2493 BFGS: 304 10:57:03 -608.853180 5.6079 BFGS: 305 10:57:04 -609.005216 5.8379 BFGS: 306 10:57:04 -609.162954 6.1205 BFGS: 307 10:57:05 -609.326716 6.2942 BFGS: 308 10:57:05 -609.497069 6.4954 BFGS: 309 10:57:06 -609.673512 6.5876 BFGS: 310 10:57:06 -609.855271 6.7059 BFGS: 311 10:57:07 -610.042766 6.7350 BFGS: 312 10:57:07 -610.236202 6.7956 BFGS: 313 10:57:07 -610.434643 6.8020 BFGS: 314 10:57:08 -610.638261 6.8353 BFGS: 315 10:57:08 -610.848155 6.8216 BFGS: 316 10:57:08 -611.066749 6.8114 BFGS: 317 10:57:08 -611.284236 6.6805 BFGS: 318 10:57:09 -611.455724 6.4690 BFGS: 319 10:57:09 -611.614869 6.0955 BFGS: 320 10:57:09 -611.772785 5.6263 BFGS: 321 10:57:10 -611.927951 5.3944 BFGS: 322 10:57:10 -612.077644 5.4797 BFGS: 323 10:57:10 -612.218709 5.5792 BFGS: 324 10:57:11 -612.350535 5.6582 BFGS: 325 10:57:11 -612.471309 5.6187 BFGS: 326 10:57:11 -612.577009 5.4435 BFGS: 327 10:57:12 -612.664268 4.9752 BFGS: 328 10:57:12 -612.731471 4.5246 BFGS: 329 10:57:12 -612.783140 4.0027 BFGS: 330 10:57:13 -612.821381 3.5306 BFGS: 331 10:57:13 -612.851540 3.3693 BFGS: 332 10:57:13 -612.900095 3.2778 BFGS: 333 10:57:14 -612.989467 3.6510 BFGS: 334 10:57:14 -613.078394 4.0716 BFGS: 335 10:57:14 -613.145711 4.2552 BFGS: 336 10:57:14 -613.198987 4.5250 BFGS: 337 10:57:15 -613.263949 4.0700 BFGS: 338 10:57:15 -613.374641 3.6281 BFGS: 339 10:57:15 -613.494002 3.3069 BFGS: 340 10:57:16 -613.614591 3.0606 BFGS: 341 10:57:16 -613.775690 3.2770 BFGS: 342 10:57:16 -613.952299 3.3029 BFGS: 343 10:57:17 -614.112227 3.2374 BFGS: 344 10:57:17 -614.227875 3.4058 BFGS: 345 10:57:17 -614.320889 3.5329 BFGS: 346 10:57:18 -614.407515 3.5473 BFGS: 347 10:57:18 -614.498685 3.3411 BFGS: 348 10:57:18 -614.604807 2.8855 BFGS: 349 10:57:19 -614.725293 2.2778 BFGS: 350 10:57:19 -614.847430 2.2602 BFGS: 351 10:57:20 -614.922389 2.5887 BFGS: 352 10:57:20 -614.991502 2.2247 BFGS: 353 10:57:21 -615.048745 2.0779 BFGS: 354 10:57:21 -615.102907 1.6691 BFGS: 355 10:57:21 -615.143410 1.5042 BFGS: 356 10:57:22 -615.171654 1.2766 BFGS: 357 10:57:22 -615.200084 1.1148 BFGS: 358 10:57:23 -615.239942 1.0424 BFGS: 359 10:57:23 -615.290132 1.3519 BFGS: 360 10:57:24 -615.337720 1.5994 BFGS: 361 10:57:24 -615.375503 1.7801 BFGS: 362 10:57:24 -615.410902 1.8499 BFGS: 363 10:57:24 -615.447551 2.1042 BFGS: 364 10:57:25 -615.486994 2.3940 BFGS: 365 10:57:25 -615.525996 2.0792 BFGS: 366 10:57:25 -615.562532 2.0513 BFGS: 367 10:57:26 -615.598958 2.1349 BFGS: 368 10:57:26 -615.635935 2.1606 BFGS: 369 10:57:26 -615.671602 2.0044 BFGS: 370 10:57:26 -615.698328 1.7920 BFGS: 371 10:57:26 -615.715577 1.6912 BFGS: 372 10:57:26 -615.738893 2.0485 BFGS: 373 10:57:27 -615.760716 2.2922 BFGS: 374 10:57:27 -615.787974 2.4855 BFGS: 375 10:57:27 -615.815018 2.5045 BFGS: 376 10:57:27 -615.842660 2.5196 BFGS: 377 10:57:27 -615.873230 2.2291 BFGS: 378 10:57:28 -615.905816 1.9592 BFGS: 379 10:57:28 -615.935458 1.6499 BFGS: 380 10:57:28 -615.961555 1.6559 BFGS: 381 10:57:28 -615.986543 1.8894 BFGS: 382 10:57:29 -616.015115 1.9210 BFGS: 383 10:57:29 -616.051777 1.6381 BFGS: 384 10:57:29 -616.086952 1.1343 BFGS: 385 10:57:29 -616.115324 1.0873 BFGS: 386 10:57:30 -616.137028 1.0819 BFGS: 387 10:57:30 -616.150488 1.0672 BFGS: 388 10:57:30 -616.161727 1.0140 BFGS: 389 10:57:30 -616.171862 0.9235 BFGS: 390 10:57:31 -616.180626 0.9158 BFGS: 391 10:57:31 -616.188678 0.9181 BFGS: 392 10:57:31 -616.197568 0.8108 BFGS: 393 10:57:31 -616.210186 0.8440 BFGS: 394 10:57:31 -616.229253 0.9113 BFGS: 395 10:57:32 -616.255186 0.9062 BFGS: 396 10:57:32 -616.279978 0.6753 BFGS: 397 10:57:32 -616.293418 0.5133 BFGS: 398 10:57:32 -616.298596 0.3914 BFGS: 399 10:57:32 -616.300269 0.3981 BFGS: 400 10:57:32 -616.301310 0.3308 BFGS: 401 10:57:33 -616.302241 0.3404 BFGS: 402 10:57:33 -616.303510 0.3536 BFGS: 403 10:57:33 -616.305012 0.3954 BFGS: 404 10:57:33 -616.307153 0.4455 BFGS: 405 10:57:33 -616.309150 0.4383 BFGS: 406 10:57:33 -616.311100 0.4771 BFGS: 407 10:57:33 -616.312850 0.4474 BFGS: 408 10:57:33 -616.315063 0.3813 BFGS: 409 10:57:33 -616.317465 0.3612 BFGS: 410 10:57:33 -616.319247 0.3601 BFGS: 411 10:57:34 -616.320327 0.4177 BFGS: 412 10:57:34 -616.321134 0.4186 BFGS: 413 10:57:34 -616.322455 0.4161 BFGS: 414 10:57:34 -616.324732 0.3707 BFGS: 415 10:57:34 -616.327436 0.3169 BFGS: 416 10:57:34 -616.329299 0.2676 BFGS: 417 10:57:34 -616.329912 0.2484 BFGS: 418 10:57:35 -616.330181 0.2347 BFGS: 419 10:57:35 -616.330562 0.2200 BFGS: 420 10:57:35 -616.331215 0.1837 BFGS: 421 10:57:35 -616.332218 0.1295 BFGS: 422 10:57:36 -616.332862 0.1237 BFGS: 423 10:57:36 -616.333068 0.1012 BFGS: 424 10:57:36 -616.333125 0.0775 BFGS: 425 10:57:36 -616.333162 0.0783 BFGS: 426 10:57:36 -616.333189 0.0755 BFGS: 427 10:57:37 -616.333200 0.0745 BFGS: 428 10:57:37 -616.333205 0.0746 BFGS: 429 10:57:38 -616.333211 0.0790 BFGS: 430 10:57:38 -616.333224 0.0827 BFGS: 431 10:57:38 -616.333252 0.0838 BFGS: 432 10:57:38 -616.333312 0.0796 BFGS: 433 10:57:39 -616.333424 0.0794 BFGS: 434 10:57:39 -616.333588 0.0665 BFGS: 435 10:57:39 -616.333722 0.0412 BFGS: 436 10:57:40 -616.333782 0.0204 BFGS: 437 10:57:40 -616.333793 0.0089 BFGS: 438 10:57:40 -616.333794 0.0026 BFGS: 439 10:57:40 -616.333794 0.0007 BFGS: 440 10:57:41 -616.333794 0.0003 BFGS: 441 10:57:41 -616.333794 0.0002 BFGS: 442 10:57:41 -616.333794 0.0001 BFGS: 443 10:57:42 -616.333794 0.0000 BFGS: 444 10:57:42 -616.333794 0.0000 BFGS: 445 10:57:42 -616.333794 0.0000 BFGS: 446 10:57:43 -616.333794 0.0000 BFGS: 447 10:57:43 -616.333794 0.0000 BFGS: 448 10:57:43 -616.333794 0.0000 BFGS: 449 10:57:43 -616.333794 0.0000 BFGS: 450 10:57:44 -616.333794 0.0000 BFGS: 451 10:57:44 -616.333794 0.0000 BFGS: 452 10:57:44 -616.333794 0.0000 Minimization converged after 452 steps. Maximum force component: 6.254300473270421e-09 eV/Angstrom Maximum stress component: 4.983205827551919e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[1.50275355e-01 1.03292394e-01 9.41947055e-01] [8.49724645e-01 8.96707606e-01 5.80529449e-02] [5.13741544e-01 2.93832674e-01 7.64891395e-01] [4.86258456e-01 7.06167326e-01 2.35108605e-01] [9.58947854e-01 3.00068421e-01 1.88462777e-01] [4.10521463e-02 6.99931579e-01 8.11537223e-01] [2.67642987e-01 6.48179745e-01 7.28298004e-01] [7.32357013e-01 3.51820255e-01 2.71701996e-01] [1.92863831e-01 6.52768646e-01 7.63554543e-03] [8.07136169e-01 3.47231354e-01 9.92364455e-01] [7.97414939e-01 5.06322042e-01 7.75453653e-03] [2.02585061e-01 4.93677958e-01 9.92245463e-01] [8.48867138e-01 4.19581202e-01 6.74116548e-01] [1.51132862e-01 5.80418798e-01 3.25883452e-01] [8.85806681e-01 8.09774165e-01 5.70122232e-01] [1.14193319e-01 1.90225835e-01 4.29877768e-01] [3.34403743e-01 1.11595876e-01 3.36852991e-01] [6.65596257e-01 8.88404124e-01 6.63147009e-01] [8.86016665e-01 2.47966130e-01 4.95740276e-01] [1.13983335e-01 7.52033870e-01 5.04259724e-01] [5.46082744e-01 9.58247635e-01 4.08680905e-01] [4.53917256e-01 4.17523654e-02 5.91319095e-01] [8.21079673e-01 6.96754989e-01 8.72705438e-01] [1.78920327e-01 3.03245011e-01 1.27294562e-01] [4.30515472e-17 1.73072647e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [6.96815610e-01 6.79419098e-01 6.15991631e-01] [3.03184390e-01 3.20580902e-01 3.84008369e-01] [9.52067408e-01 4.94724307e-01 2.55366516e-01] [4.79325921e-02 5.05275693e-01 7.44633484e-01] [3.31766010e-01 8.51888361e-01 6.93988969e-01] [6.68233990e-01 1.48111639e-01 3.06011031e-01]] cellpar = Cell([[6.101225955527314, 0.4375671093924412, 0.5172603768186057], [2.6519369596408486, 7.24644980522529, 1.6588645998926836], [0.8372688982148354, 1.839360088983094, 4.602073019311803]]) forces = [[-3.42278155e-10 1.97882745e-09 -1.35684132e-09] [ 3.42278155e-10 -1.97882745e-09 1.35684132e-09] [-2.35760186e-09 2.40393698e-09 3.65929989e-09] [ 2.35760186e-09 -2.40393698e-09 -3.65929989e-09] [-1.54526318e-09 2.51019114e-09 1.64787865e-09] [ 1.54526318e-09 -2.51019114e-09 -1.64787865e-09] [ 4.80424137e-11 9.24398014e-10 1.93387553e-09] [-4.80424137e-11 -9.24398014e-10 -1.93387553e-09] [-3.42356663e-10 -3.72971489e-10 -6.84835993e-10] [ 3.42356663e-10 3.72971489e-10 6.84835993e-10] [ 4.59532440e-10 8.30954544e-10 -3.10868174e-09] [-4.59532440e-10 -8.30954544e-10 3.10868174e-09] [ 1.65479988e-09 2.28511014e-09 -1.08021290e-10] [-1.65479988e-09 -2.28511014e-09 1.08021290e-10] [ 6.25430047e-09 2.62514864e-09 -5.97039628e-09] [-6.25430047e-09 -2.62514864e-09 5.97039628e-09] [ 1.10989540e-09 -7.03837801e-10 -8.80165233e-10] [-1.10989540e-09 7.03837801e-10 8.80165233e-10] [ 2.14718934e-09 -1.80191490e-09 8.65299249e-10] [-2.14718934e-09 1.80191490e-09 -8.65299249e-10] [-2.09162806e-09 2.62688896e-10 2.61256993e-09] [ 2.09162806e-09 -2.62688896e-10 -2.61256993e-09] [-3.73907980e-09 -3.65254903e-09 4.75764697e-09] [ 3.73907980e-09 3.65254903e-09 -4.75764697e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.28397835e-11 -2.12090502e-09 -4.58818696e-11] [-6.28397835e-11 2.12090502e-09 4.58818696e-11] [ 7.84527564e-10 2.66043670e-09 -1.74933093e-09] [-7.84527564e-10 -2.66043670e-09 1.74933093e-09] [-1.57586754e-09 -2.88639255e-09 9.01334241e-10] [ 1.57586754e-09 2.88639255e-09 -9.01334241e-10]] stress = [-3.53291758e-11 4.98320583e-11 -2.59088786e-11 2.46246534e-11 3.60704315e-11 1.22303980e-11] energy per atom = -19.26043106563952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB5C2_aP32_2_2i_10i_be3i, while relaxed is AB5C2_aP32_2_2i_10i_ae3i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.