element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_Buckingham_FangKeltyHe_2014_LaO__SM_576027677976_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 16:10:27 -634.014407 17.622462 BFGS: 1 16:10:27 -650.560334 16.455601 BFGS: 2 16:10:27 -663.461390 16.406767 BFGS: 3 16:10:27 -673.235371 16.317484 BFGS: 4 16:10:27 -680.987450 16.181336 BFGS: 5 16:10:27 -687.218992 16.019007 BFGS: 6 16:10:27 -692.164335 15.846840 BFGS: 7 16:10:27 -696.150819 15.670704 BFGS: 8 16:10:27 -699.399109 15.493768 BFGS: 9 16:10:27 -702.049214 15.318300 BFGS: 10 16:10:27 -704.216089 15.145029 BFGS: 11 16:10:27 -705.974942 14.974990 BFGS: 12 16:10:27 -707.382728 14.809531 BFGS: 13 16:10:27 -708.500202 14.704926 BFGS: 14 16:10:27 -709.362248 14.682308 BFGS: 15 16:10:27 -710.000925 14.649225 BFGS: 16 16:10:27 -710.446846 14.606769 BFGS: 17 16:10:27 -710.721275 14.556364 BFGS: 18 16:10:27 -710.845817 14.499160 BFGS: 19 16:10:27 -710.839522 14.435924 BFGS: 20 16:10:27 -710.716438 14.367569 BFGS: 21 16:10:27 -710.488623 14.294851 BFGS: 22 16:10:27 -710.169210 14.218365 BFGS: 23 16:10:27 -709.768477 14.138571 BFGS: 24 16:10:27 -709.295706 14.056079 BFGS: 25 16:10:27 -708.758977 13.971342 BFGS: 26 16:10:27 -708.166492 13.694048 BFGS: 27 16:10:27 -707.579761 13.609453 BFGS: 28 16:10:27 -706.943750 13.522261 BFGS: 29 16:10:27 -706.260977 13.433546 BFGS: 30 16:10:27 -705.538430 13.343594 BFGS: 31 16:10:27 -704.779831 13.252643 BFGS: 32 16:10:27 -703.988592 13.160884 BFGS: 33 16:10:27 -703.170845 13.068475 BFGS: 34 16:10:27 -702.327785 12.975654 BFGS: 35 16:10:27 -701.465063 12.882347 BFGS: 36 16:10:27 -700.584133 12.788771 BFGS: 37 16:10:28 -699.683834 12.695354 BFGS: 38 16:10:28 -698.773935 12.406006 BFGS: 39 16:10:28 -697.896071 12.313483 BFGS: 40 16:10:28 -697.004201 12.220821 BFGS: 41 16:10:28 -696.101263 12.128179 BFGS: 42 16:10:28 -695.188088 12.035594 BFGS: 43 16:10:28 -694.268071 11.942903 BFGS: 44 16:10:28 -693.340544 11.850440 BFGS: 45 16:10:28 -692.409369 11.757937 BFGS: 46 16:10:28 -691.474406 11.665572 BFGS: 47 16:10:28 -690.534555 11.573657 BFGS: 48 16:10:28 -689.595637 11.481614 BFGS: 49 16:10:29 -688.656156 11.389746 BFGS: 50 16:10:29 -687.715053 11.298144 BFGS: 51 16:10:29 -686.774324 11.206814 BFGS: 52 16:10:29 -685.837668 11.115517 BFGS: 53 16:10:29 -684.902019 11.024440 BFGS: 54 16:10:29 -683.968953 10.933583 BFGS: 55 16:10:29 -683.037230 10.843092 BFGS: 56 16:10:29 -682.112067 10.752531 BFGS: 57 16:10:29 -681.189508 10.662341 BFGS: 58 16:10:29 -680.272352 10.572118 BFGS: 59 16:10:29 -679.359429 10.482058 BFGS: 60 16:10:29 -678.449827 10.392176 BFGS: 61 16:10:29 -677.545810 10.302419 BFGS: 62 16:10:29 -676.646452 10.212805 BFGS: 63 16:10:29 -675.750503 10.123493 BFGS: 64 16:10:29 -674.857752 10.034461 BFGS: 65 16:10:29 -673.968368 9.945514 BFGS: 66 16:10:29 -673.085595 9.856526 BFGS: 67 16:10:29 -672.206923 9.767720 BFGS: 68 16:10:29 -671.333464 9.860835 BFGS: 69 16:10:29 -670.441181 9.590349 BFGS: 70 16:10:29 -669.585708 9.501950 BFGS: 71 16:10:29 -668.730957 9.413733 BFGS: 72 16:10:29 -667.875500 9.325880 BFGS: 73 16:10:29 -667.021675 9.238070 BFGS: 74 16:10:29 -666.169092 9.324562 BFGS: 75 16:10:29 -665.292310 9.063012 BFGS: 76 16:10:29 -664.446086 8.976038 BFGS: 77 16:10:29 -663.595398 8.889375 BFGS: 78 16:10:29 -662.741270 8.803043 BFGS: 79 16:10:29 -661.884315 8.717061 BFGS: 80 16:10:29 -661.022957 8.631466 BFGS: 81 16:10:29 -660.156578 8.713499 BFGS: 82 16:10:29 -659.264311 8.461655 BFGS: 83 16:10:29 -658.393413 8.377529 BFGS: 84 16:10:29 -657.514471 8.458140 BFGS: 85 16:10:29 -656.602993 8.211063 BFGS: 86 16:10:29 -655.713895 8.141432 BFGS: 87 16:10:29 -654.821582 8.073928 BFGS: 88 16:10:29 -653.924817 8.006903 BFGS: 89 16:10:29 -653.021566 7.940424 BFGS: 90 16:10:29 -652.115428 7.874353 BFGS: 91 16:10:30 -651.203150 7.808898 BFGS: 92 16:10:30 -650.286659 7.743805 BFGS: 93 16:10:30 -649.364618 7.679265 BFGS: 94 16:10:30 -648.438928 7.615118 BFGS: 95 16:10:30 -647.507539 7.718490 BFGS: 96 16:10:30 -646.558254 7.488250 BFGS: 97 16:10:30 -645.622146 7.425398 BFGS: 98 16:10:30 -644.680505 7.363072 BFGS: 99 16:10:30 -643.732520 7.154133 BFGS: 100 16:10:30 -642.793575 7.093455 BFGS: 101 16:10:30 -641.848546 7.033408 BFGS: 102 16:10:30 -640.898054 6.973819 BFGS: 103 16:10:30 -639.941402 7.028325 BFGS: 104 16:10:30 -638.972815 6.969226 BFGS: 105 16:10:30 -638.000132 6.458509 BFGS: 106 16:10:30 -637.065106 6.402076 BFGS: 107 16:10:30 -636.122455 6.346294 BFGS: 108 16:10:30 -635.172109 6.291208 BFGS: 109 16:10:30 -634.218844 6.236438 BFGS: 110 16:10:30 -633.258503 6.182513 BFGS: 111 16:10:30 -632.296971 6.128829 BFGS: 112 16:10:30 -631.331156 6.075856 BFGS: 113 16:10:30 -630.364218 6.023243 BFGS: 114 16:10:30 -629.395493 5.971160 BFGS: 115 16:10:30 -628.424312 6.075965 BFGS: 116 16:10:30 -627.446270 6.088935 BFGS: 117 16:10:30 -626.463979 5.817895 BFGS: 118 16:10:31 -625.497498 5.767650 BFGS: 119 16:10:31 -624.532337 5.717876 BFGS: 120 16:10:31 -623.568580 5.668565 BFGS: 121 16:10:31 -622.606269 5.619714 BFGS: 122 16:10:31 -621.645527 5.571316 BFGS: 123 16:10:31 -620.685283 5.523388 BFGS: 124 16:10:31 -619.728059 5.475885 BFGS: 125 16:10:31 -618.771534 5.428897 BFGS: 126 16:10:31 -617.816947 5.382291 BFGS: 127 16:10:31 -616.864653 5.546941 BFGS: 128 16:10:31 -615.909220 5.289968 BFGS: 129 16:10:31 -614.965857 5.244400 BFGS: 130 16:10:31 -614.023998 5.199270 BFGS: 131 16:10:31 -613.083821 5.154562 BFGS: 132 16:10:31 -612.145553 5.110267 BFGS: 133 16:10:31 -611.208147 5.272074 BFGS: 134 16:10:31 -610.267970 5.022563 BFGS: 135 16:10:31 -609.338982 4.979314 BFGS: 136 16:10:32 -608.411568 4.936463 BFGS: 137 16:10:32 -607.485924 4.893998 BFGS: 138 16:10:32 -606.561538 4.851946 BFGS: 139 16:10:32 -605.638591 4.810387 BFGS: 140 16:10:32 -604.719020 4.769047 BFGS: 141 16:10:32 -603.801916 4.934980 BFGS: 142 16:10:32 -602.881100 4.831911 BFGS: 143 16:10:32 -601.965169 4.851720 BFGS: 144 16:10:33 -601.047642 4.606560 BFGS: 145 16:10:33 -600.142287 4.566937 BFGS: 146 16:10:33 -599.238819 4.527661 BFGS: 147 16:10:33 -598.337353 4.488723 BFGS: 148 16:10:33 -597.437427 4.450145 BFGS: 149 16:10:33 -596.540308 4.411866 BFGS: 150 16:10:33 -595.644236 4.373938 BFGS: 151 16:10:33 -594.750541 4.336310 BFGS: 152 16:10:33 -593.859238 4.299034 BFGS: 153 16:10:33 -592.971565 4.262045 BFGS: 154 16:10:33 -592.085185 4.225376 BFGS: 155 16:10:33 -591.202541 4.189019 BFGS: 156 16:10:34 -590.321197 4.153100 BFGS: 157 16:10:34 -589.443712 4.117375 BFGS: 158 16:10:34 -588.566435 4.081983 BFGS: 159 16:10:34 -587.692929 4.046886 BFGS: 160 16:10:34 -586.823286 4.012082 BFGS: 161 16:10:34 -585.956442 4.114249 BFGS: 162 16:10:34 -585.088156 3.943254 BFGS: 163 16:10:34 -584.227542 3.909376 BFGS: 164 16:10:34 -583.369313 4.056039 BFGS: 165 16:10:34 -582.507371 3.842361 BFGS: 166 16:10:34 -581.655392 3.809376 BFGS: 167 16:10:34 -580.805901 4.126458 BFGS: 168 16:10:34 -579.948965 3.743924 BFGS: 169 16:10:34 -579.106370 3.711828 BFGS: 170 16:10:35 -578.265067 3.679968 BFGS: 171 16:10:35 -577.422700 3.519495 BFGS: 172 16:10:35 -576.587976 3.617201 BFGS: 173 16:10:35 -575.751923 3.457719 BFGS: 174 16:10:35 -574.920692 3.427255 BFGS: 175 16:10:35 -574.092436 3.524546 BFGS: 176 16:10:35 -573.261751 3.366726 BFGS: 177 16:10:35 -572.435812 3.336963 BFGS: 178 16:10:35 -571.612655 3.307240 BFGS: 179 16:10:35 -570.791374 3.403906 BFGS: 180 16:10:35 -569.967987 3.248253 BFGS: 181 16:10:35 -569.149137 3.219107 BFGS: 182 16:10:35 -568.333223 3.190134 BFGS: 183 16:10:36 -567.519010 3.161342 BFGS: 184 16:10:36 -566.706622 3.132727 BFGS: 185 16:10:36 -565.894874 3.104352 BFGS: 186 16:10:36 -565.085046 3.076096 BFGS: 187 16:10:36 -564.278391 3.048020 BFGS: 188 16:10:36 -563.473709 3.020128 BFGS: 189 16:10:36 -562.671033 2.992422 BFGS: 190 16:10:36 -561.870416 2.964901 BFGS: 191 16:10:36 -561.071838 2.937568 BFGS: 192 16:10:36 -560.275372 2.910422 BFGS: 193 16:10:36 -559.480985 2.883467 BFGS: 194 16:10:36 -558.688701 2.856702 BFGS: 195 16:10:36 -557.897363 2.830163 BFGS: 196 16:10:36 -557.109369 2.803780 BFGS: 197 16:10:36 -556.323560 2.777584 BFGS: 198 16:10:36 -555.540141 2.871216 BFGS: 199 16:10:37 -554.755344 2.725705 BFGS: 200 16:10:37 -553.976012 2.700093 BFGS: 201 16:10:37 -553.198797 2.674663 BFGS: 202 16:10:37 -552.422457 2.649477 BFGS: 203 16:10:37 -551.649399 2.624411 BFGS: 204 16:10:37 -550.877278 2.599663 BFGS: 205 16:10:37 -550.106689 2.575049 BFGS: 206 16:10:37 -549.340084 2.550516 BFGS: 207 16:10:37 -548.575607 2.526162 BFGS: 208 16:10:37 -547.813233 2.501987 BFGS: 209 16:10:37 -547.053015 2.477987 BFGS: 210 16:10:38 -546.293725 2.454176 BFGS: 211 16:10:38 -545.537832 2.430522 BFGS: 212 16:10:38 -544.782847 2.407068 BFGS: 213 16:10:38 -544.031208 2.383765 BFGS: 214 16:10:38 -543.282063 2.474819 BFGS: 215 16:10:38 -542.530345 2.337749 BFGS: 216 16:10:38 -541.785454 2.428463 BFGS: 217 16:10:38 -541.039124 2.292296 BFGS: 218 16:10:38 -540.297081 2.382674 BFGS: 219 16:10:38 -539.554752 2.247513 BFGS: 220 16:10:38 -538.817472 2.225384 BFGS: 221 16:10:39 -538.080941 2.203423 BFGS: 222 16:10:39 -537.347573 2.181595 BFGS: 223 16:10:39 -536.616187 2.159914 BFGS: 224 16:10:39 -535.885578 2.138436 BFGS: 225 16:10:39 -535.158686 2.282391 BFGS: 226 16:10:39 -534.429394 2.259659 BFGS: 227 16:10:39 -533.701549 2.074578 BFGS: 228 16:10:39 -532.979922 2.053613 BFGS: 229 16:10:39 -532.260217 2.032785 BFGS: 230 16:10:39 -531.541252 2.012158 BFGS: 231 16:10:39 -530.825386 1.991601 BFGS: 232 16:10:39 -530.111447 1.971178 BFGS: 233 16:10:39 -529.399438 1.950889 BFGS: 234 16:10:40 -528.689365 1.930732 BFGS: 235 16:10:40 -527.981205 1.910706 BFGS: 236 16:10:40 -527.275426 2.041406 BFGS: 237 16:10:40 -526.567221 1.871001 BFGS: 238 16:10:40 -525.865170 1.999451 BFGS: 239 16:10:40 -525.160693 1.831784 BFGS: 240 16:10:40 -524.461758 1.812371 BFGS: 241 16:10:40 -523.764640 1.793078 BFGS: 242 16:10:40 -523.069353 1.773905 BFGS: 243 16:10:40 -522.375875 1.754851 BFGS: 244 16:10:40 -521.683049 1.735930 BFGS: 245 16:10:40 -520.992619 1.717140 BFGS: 246 16:10:41 -520.303119 1.627387 BFGS: 247 16:10:41 -519.618467 1.609074 BFGS: 248 16:10:41 -518.933242 1.590894 BFGS: 249 16:10:41 -518.252195 1.572808 BFGS: 250 16:10:41 -517.571729 1.554849 BFGS: 251 16:10:41 -516.892618 1.443944 BFGS: 252 16:10:41 -516.219097 1.426538 BFGS: 253 16:10:41 -515.547316 1.409242 BFGS: 254 16:10:41 -514.877277 1.392059 BFGS: 255 16:10:41 -514.209013 1.374984 BFGS: 256 16:10:41 -513.542457 1.358019 BFGS: 257 16:10:41 -512.877647 1.341162 BFGS: 258 16:10:42 -512.213368 1.324503 BFGS: 259 16:10:42 -511.549622 1.308065 BFGS: 260 16:10:42 -510.888831 1.291619 BFGS: 261 16:10:42 -510.229763 1.275260 BFGS: 262 16:10:42 -509.573013 1.258971 BFGS: 263 16:10:42 -508.918550 1.242760 BFGS: 264 16:10:42 -508.265794 1.226652 BFGS: 265 16:10:42 -507.614716 1.210651 BFGS: 266 16:10:42 -506.965305 1.194754 BFGS: 267 16:10:42 -506.317579 1.178961 BFGS: 268 16:10:42 -505.671496 1.163271 BFGS: 269 16:10:42 -505.027088 1.147685 BFGS: 270 16:10:42 -504.384302 1.132203 BFGS: 271 16:10:42 -503.743173 1.116823 BFGS: 272 16:10:42 -503.102475 1.101604 BFGS: 273 16:10:43 -502.464612 1.086431 BFGS: 274 16:10:43 -501.828367 1.071357 BFGS: 275 16:10:43 -501.193743 1.056385 BFGS: 276 16:10:43 -500.560705 1.041513 BFGS: 277 16:10:43 -499.929258 1.026742 BFGS: 278 16:10:43 -499.298223 1.012121 BFGS: 279 16:10:43 -498.669951 0.997549 BFGS: 280 16:10:43 -498.043252 0.983076 BFGS: 281 16:10:43 -497.418130 0.968699 BFGS: 282 16:10:43 -496.794583 0.954420 BFGS: 283 16:10:43 -496.172569 0.940240 BFGS: 284 16:10:43 -495.552105 0.926155 BFGS: 285 16:10:43 -494.933205 0.912168 BFGS: 286 16:10:43 -494.315801 0.898277 BFGS: 287 16:10:43 -493.699945 0.884481 BFGS: 288 16:10:43 -493.085606 0.870780 BFGS: 289 16:10:44 -492.472772 0.857175 BFGS: 290 16:10:44 -491.861441 0.843664 BFGS: 291 16:10:44 -491.251612 0.830246 BFGS: 292 16:10:44 -490.642099 0.816949 BFGS: 293 16:10:44 -490.035260 0.803718 BFGS: 294 16:10:44 -489.429905 0.790580 BFGS: 295 16:10:44 -488.825998 0.777536 BFGS: 296 16:10:44 -488.223574 0.764583 BFGS: 297 16:10:44 -487.622606 0.751723 BFGS: 298 16:10:44 -487.023104 0.738953 BFGS: 299 16:10:44 -486.425041 0.726274 BFGS: 300 16:10:44 -485.828423 0.713688 BFGS: 301 16:10:44 -485.233221 0.701191 BFGS: 302 16:10:44 -484.635945 0.688886 BFGS: 303 16:10:44 -484.043622 0.676567 BFGS: 304 16:10:44 -483.452737 0.664335 BFGS: 305 16:10:45 -482.863252 0.652193 BFGS: 306 16:10:45 -482.275172 0.640139 BFGS: 307 16:10:45 -481.688479 0.628172 BFGS: 308 16:10:45 -481.103189 0.616295 BFGS: 309 16:10:45 -480.519291 0.604504 BFGS: 310 16:10:45 -479.936777 0.592801 BFGS: 311 16:10:45 -479.355631 0.581184 BFGS: 312 16:10:45 -478.774851 0.507934 BFGS: 313 16:10:45 -478.197727 0.496607 BFGS: 314 16:10:45 -477.620778 0.485419 BFGS: 315 16:10:45 -477.046384 0.474265 BFGS: 316 16:10:45 -476.473329 0.463196 BFGS: 317 16:10:45 -475.901660 0.452211 BFGS: 318 16:10:45 -475.331302 0.441312 BFGS: 319 16:10:45 -474.762285 0.430498 BFGS: 320 16:10:45 -474.194625 0.419767 BFGS: 321 16:10:46 -473.627080 0.409233 BFGS: 322 16:10:46 -473.062049 0.398671 BFGS: 323 16:10:46 -472.498371 0.388191 BFGS: 324 16:10:46 -471.935968 0.377795 BFGS: 325 16:10:46 -471.374887 0.367483 BFGS: 326 16:10:46 -470.815131 0.357252 BFGS: 327 16:10:46 -470.256631 0.347107 BFGS: 328 16:10:46 -469.699466 0.337041 BFGS: 329 16:10:46 -469.143560 0.327060 BFGS: 330 16:10:46 -468.588944 0.317161 BFGS: 331 16:10:46 -468.035586 0.308570 BFGS: 332 16:10:46 -467.483528 0.300516 BFGS: 333 16:10:46 -466.932738 0.292525 BFGS: 334 16:10:46 -466.383179 0.284601 BFGS: 335 16:10:46 -465.834903 0.276737 BFGS: 336 16:10:47 -465.287860 0.268937 BFGS: 337 16:10:47 -464.740928 0.261225 BFGS: 338 16:10:47 -464.196381 0.253547 BFGS: 339 16:10:47 -463.653092 0.245927 BFGS: 340 16:10:47 -463.111030 0.238367 BFGS: 341 16:10:47 -462.569025 0.230910 BFGS: 342 16:10:47 -462.029423 0.223465 BFGS: 343 16:10:47 -461.491014 0.216078 BFGS: 344 16:10:47 -460.953836 0.208747 BFGS: 345 16:10:47 -460.417863 0.201471 BFGS: 346 16:10:47 -459.883083 0.194251 BFGS: 347 16:10:47 -459.349512 0.187084 BFGS: 348 16:10:47 -458.817120 0.179972 BFGS: 349 16:10:47 -458.285919 0.178085 BFGS: 350 16:10:47 -457.755896 0.176158 BFGS: 351 16:10:48 -457.227042 0.174173 BFGS: 352 16:10:48 -456.699379 0.172134 BFGS: 353 16:10:48 -456.172851 0.170032 BFGS: 354 16:10:48 -455.647518 0.167870 BFGS: 355 16:10:48 -455.123305 0.165642 BFGS: 356 16:10:48 -454.600264 0.163342 BFGS: 357 16:10:48 -454.078349 0.160975 BFGS: 358 16:10:48 -453.557567 0.158530 BFGS: 359 16:10:48 -453.037919 0.156007 BFGS: 360 16:10:48 -452.519395 0.153401 BFGS: 361 16:10:48 -452.001984 0.150703 BFGS: 362 16:10:48 -451.485681 0.147916 BFGS: 363 16:10:48 -450.970475 0.145028 BFGS: 364 16:10:48 -450.456378 0.142030 BFGS: 365 16:10:48 -449.943347 0.138919 BFGS: 366 16:10:48 -449.430259 0.135667 BFGS: 367 16:10:49 -448.919402 0.132293 BFGS: 368 16:10:49 -448.408456 0.128767 BFGS: 369 16:10:49 -447.899701 0.125078 BFGS: 370 16:10:49 -447.391995 0.121196 BFGS: 371 16:10:49 -446.885304 0.117088 BFGS: 372 16:10:49 -446.379642 0.112711 BFGS: 373 16:10:49 -445.874952 0.107993 BFGS: 374 16:10:49 -445.371233 0.102819 BFGS: 375 16:10:49 -444.869908 0.096981 BFGS: 376 16:10:49 -444.380110 0.090153 BFGS: 377 16:10:49 -443.910267 0.081560 BFGS: 378 16:10:49 -443.475034 0.077544 BFGS: 379 16:10:49 -443.102548 0.082845 BFGS: 380 16:10:49 -442.885664 0.085716 BFGS: 381 16:10:49 -443.203751 0.080318 BFGS: 382 16:10:50 -443.654471 0.073247 BFGS: 383 16:10:50 -444.146949 0.065912 BFGS: 384 16:10:50 -444.642436 0.065157 BFGS: 385 16:10:50 -445.140766 0.067216 BFGS: 386 16:10:50 -445.639044 0.069315 BFGS: 387 16:10:50 -446.140186 0.070812 BFGS: 388 16:10:50 -446.639439 0.072538 BFGS: 389 16:10:50 -447.138614 0.073763 BFGS: 390 16:10:50 -447.638471 0.074453 BFGS: 391 16:10:50 -448.136132 0.074535 BFGS: 392 16:10:50 -448.631496 0.073820 BFGS: 393 16:10:50 -449.121481 0.071862 BFGS: 394 16:10:50 -449.418726 0.068737 BFGS: 395 16:10:50 -449.681375 0.073100 BFGS: 396 16:10:50 -449.618329 0.077354 BFGS: 397 16:10:51 -449.172855 0.075129 BFGS: 398 16:10:51 -448.662724 0.076262 BFGS: 399 16:10:51 -448.157763 0.080673 BFGS: 400 16:10:51 -447.710280 0.083438 BFGS: 401 16:10:51 -447.361433 0.087290 BFGS: 402 16:10:51 -447.133073 0.093801 BFGS: 403 16:10:51 -447.032590 0.104408 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-462.872250 0.000048 BFGS: 9886 16:15:05 -462.872250 0.000048 BFGS: 9887 16:15:05 -462.872250 0.000048 BFGS: 9888 16:15:05 -462.872250 0.000048 BFGS: 9889 16:15:05 -462.872250 0.000048 BFGS: 9890 16:15:05 -462.872250 0.000048 BFGS: 9891 16:15:05 -462.872250 0.000048 BFGS: 9892 16:15:05 -462.872250 0.000048 BFGS: 9893 16:15:05 -462.872250 0.000048 BFGS: 9894 16:15:05 -462.872250 0.000048 BFGS: 9895 16:15:05 -462.872250 0.000048 BFGS: 9896 16:15:05 -462.872250 0.000048 BFGS: 9897 16:15:05 -462.872250 0.000048 BFGS: 9898 16:15:05 -462.872250 0.000048 BFGS: 9899 16:15:05 -462.872250 0.000048 BFGS: 9900 16:15:05 -462.872249 0.000048 BFGS: 9901 16:15:05 -462.872250 0.000048 BFGS: 9902 16:15:05 -462.872250 0.000048 BFGS: 9903 16:15:05 -462.872250 0.000048 BFGS: 9904 16:15:05 -462.872250 0.000048 BFGS: 9905 16:15:05 -462.872953 0.069109 BFGS: 9906 16:15:05 -462.872250 0.000048 BFGS: 9907 16:15:05 -462.872250 0.000048 BFGS: 9908 16:15:05 -462.872250 0.000048 BFGS: 9909 16:15:05 -462.872250 0.000048 BFGS: 9910 16:15:05 -462.872250 0.000048 BFGS: 9911 16:15:05 -462.872250 0.000048 BFGS: 9912 16:15:05 -462.872250 0.000048 BFGS: 9913 16:15:05 -462.872250 0.000048 BFGS: 9914 16:15:05 -462.872250 0.000048 BFGS: 9915 16:15:05 -462.872250 0.000048 BFGS: 9916 16:15:05 -462.872250 0.000048 BFGS: 9917 16:15:05 -462.872250 0.000048 BFGS: 9918 16:15:05 -462.872250 0.000048 BFGS: 9919 16:15:05 -462.872250 0.000048 BFGS: 9920 16:15:05 -462.872250 0.000048 BFGS: 9921 16:15:05 -462.872250 0.000048 BFGS: 9922 16:15:05 -462.872250 0.000048 BFGS: 9923 16:15:05 -462.872250 0.000048 BFGS: 9924 16:15:05 -462.872250 0.000048 BFGS: 9925 16:15:05 -462.872250 0.000048 BFGS: 9926 16:15:05 -462.872250 0.000048 BFGS: 9927 16:15:05 -462.872250 0.000048 BFGS: 9928 16:15:05 -462.872250 0.000048 BFGS: 9929 16:15:05 -462.872250 0.000048 BFGS: 9930 16:15:05 -462.872250 0.000048 BFGS: 9931 16:15:05 -462.872250 0.000048 BFGS: 9932 16:15:05 -462.872250 0.000048 BFGS: 9933 16:15:05 -462.872250 0.000048 BFGS: 9934 16:15:05 -462.872250 0.000048 BFGS: 9935 16:15:05 -462.872250 0.000048 BFGS: 9936 16:15:05 -462.872250 0.000048 BFGS: 9937 16:15:05 -462.872250 0.000048 BFGS: 9938 16:15:05 -462.872250 0.000048 BFGS: 9939 16:15:05 -462.872250 0.000048 BFGS: 9940 16:15:05 -462.872952 0.069109 BFGS: 9941 16:15:05 -462.872250 0.000048 BFGS: 9942 16:15:05 -462.872250 0.000048 BFGS: 9943 16:15:05 -462.872250 0.000048 BFGS: 9944 16:15:05 -462.872250 0.000048 BFGS: 9945 16:15:05 -462.872250 0.000048 BFGS: 9946 16:15:05 -462.872250 0.000048 BFGS: 9947 16:15:05 -462.872250 0.000048 BFGS: 9948 16:15:05 -462.872250 0.000048 BFGS: 9949 16:15:05 -462.872250 0.000048 BFGS: 9950 16:15:05 -462.872250 0.000048 BFGS: 9951 16:15:05 -462.872250 0.000048 BFGS: 9952 16:15:05 -462.872250 0.000048 BFGS: 9953 16:15:05 -462.872250 0.000048 BFGS: 9954 16:15:05 -462.872250 0.000048 BFGS: 9955 16:15:05 -462.872250 0.000048 BFGS: 9956 16:15:05 -462.872250 0.000048 BFGS: 9957 16:15:05 -462.872250 0.000048 BFGS: 9958 16:15:05 -462.872250 0.000048 BFGS: 9959 16:15:05 -462.872250 0.000048 BFGS: 9960 16:15:05 -462.872250 0.000048 BFGS: 9961 16:15:05 -462.872250 0.000048 BFGS: 9962 16:15:05 -462.872250 0.000048 BFGS: 9963 16:15:05 -462.872250 0.000048 BFGS: 9964 16:15:05 -462.872250 0.000048 BFGS: 9965 16:15:05 -462.872250 0.000048 BFGS: 9966 16:15:05 -462.872250 0.000048 BFGS: 9967 16:15:05 -462.872250 0.000048 BFGS: 9968 16:15:05 -462.872250 0.000048 BFGS: 9969 16:15:05 -462.872250 0.000048 BFGS: 9970 16:15:06 -462.872250 0.000048 BFGS: 9971 16:15:06 -462.872250 0.000048 BFGS: 9972 16:15:06 -462.872250 0.000048 BFGS: 9973 16:15:06 -462.872250 0.000048 BFGS: 9974 16:15:06 -462.872250 0.000048 BFGS: 9975 16:15:06 -462.872249 0.000048 BFGS: 9976 16:15:06 -462.872250 0.000048 BFGS: 9977 16:15:06 -462.872250 0.000048 BFGS: 9978 16:15:06 -462.872250 0.000048 BFGS: 9979 16:15:06 -462.872250 0.000048 BFGS: 9980 16:15:06 -462.872250 0.000048 BFGS: 9981 16:15:06 -462.872250 0.000048 BFGS: 9982 16:15:06 -462.872249 0.000048 BFGS: 9983 16:15:06 -462.872250 0.000048 BFGS: 9984 16:15:06 -462.872250 0.000048 BFGS: 9985 16:15:06 -462.872250 0.000048 BFGS: 9986 16:15:06 -462.872250 0.000048 BFGS: 9987 16:15:06 -462.872250 0.000048 BFGS: 9988 16:15:06 -462.872250 0.000048 BFGS: 9989 16:15:06 -462.872250 0.000048 BFGS: 9990 16:15:06 -462.872250 0.000048 BFGS: 9991 16:15:06 -462.872250 0.000048 BFGS: 9992 16:15:06 -462.872250 0.000048 BFGS: 9993 16:15:06 -462.872250 0.000048 BFGS: 9994 16:15:06 -462.872250 0.000048 BFGS: 9995 16:15:06 -462.872250 0.000048 BFGS: 9996 16:15:06 -462.872250 0.000048 BFGS: 9997 16:15:06 -462.872249 0.000048 BFGS: 9998 16:15:06 -462.872250 0.000048 BFGS: 9999 16:15:06 -462.872250 0.000048 BFGS: 10000 16:15:06 -462.872250 0.000048 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.673692170657141e-08 eV/Angstrom Maximum stress component: 7.893890888833412e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.99999999e-01 6.25000000e-01 9.16665808e-01] [5.00000001e-01 3.75000000e-01 4.16665808e-01] [7.54329293e-10 1.25000000e-01 5.83334192e-01] [4.99999999e-01 8.75000000e-01 8.33341920e-02] [7.54329330e-10 3.75000000e-01 8.33341920e-02] [4.99999999e-01 6.25000000e-01 5.83334192e-01] [9.99999999e-01 8.75000000e-01 4.16665808e-01] [5.00000001e-01 1.25000000e-01 9.16665808e-01] [7.49999999e-01 8.75000000e-01 7.50000000e-01] [7.50000001e-01 1.25000000e-01 2.50000000e-01] [2.50000001e-01 3.75000000e-01 7.50000000e-01] [2.49999999e-01 6.25000000e-01 2.50000000e-01] [2.50000001e-01 1.25000000e-01 2.50000000e-01] [2.49999999e-01 8.75000000e-01 7.50000000e-01] [7.49999999e-01 6.25000000e-01 2.50000000e-01] [7.50000001e-01 3.75000000e-01 7.50000000e-01] [4.99999999e-01 6.25000000e-01 9.16665808e-01] [7.43731743e-10 3.75000000e-01 4.16665808e-01] [5.00000001e-01 1.25000000e-01 5.83334192e-01] [9.99999999e-01 8.75000000e-01 8.33341915e-02] [5.00000001e-01 3.75000000e-01 8.33341915e-02] [9.99999999e-01 6.25000000e-01 5.83334192e-01] [4.99999999e-01 8.75000000e-01 4.16665808e-01] [7.43731743e-10 1.25000000e-01 9.16665808e-01]] cellpar = Cell([[9.218661241014804, 1.737794502282543e-35, 0.0], [1.2444768121321636e-35, 15.520353975828998, 0.0], [0.0, 0.0, 13.44180719960787]]) forces = [[-7.93318839e-10 2.80071531e-11 6.25343905e-08] [ 7.93318839e-10 -2.80071531e-11 6.25343905e-08] [ 7.93318839e-10 2.80071531e-11 -6.25343905e-08] [-7.93318839e-10 -2.80071531e-11 -6.25343905e-08] [ 7.93318839e-10 -2.80071531e-11 -6.25343905e-08] [-7.93318839e-10 2.80071531e-11 -6.25343905e-08] [-7.93318839e-10 -2.80071531e-11 6.25343905e-08] [ 7.93318839e-10 2.80071531e-11 6.25343905e-08] [-9.84206712e-09 -7.13891496e-10 -2.45110464e-08] [ 9.84206712e-09 7.13891496e-10 -2.45110464e-08] [ 9.84206712e-09 -7.13891496e-10 2.45110464e-08] [-9.84206712e-09 7.13891496e-10 2.45110464e-08] [ 9.84206712e-09 7.13891496e-10 2.45110464e-08] [-9.84206712e-09 -7.13891496e-10 2.45110464e-08] [-9.84206712e-09 7.13891496e-10 -2.45110464e-08] [ 9.84206712e-09 -7.13891496e-10 -2.45110464e-08] [ 1.00053381e-08 6.67369217e-08 -1.98866797e-10] [-1.00053381e-08 -6.67369217e-08 -1.98866797e-10] [-1.00053381e-08 6.67369217e-08 1.98866797e-10] [ 1.00053381e-08 -6.67369217e-08 1.98866797e-10] [-1.00053381e-08 -6.67369217e-08 1.98866797e-10] [ 1.00053381e-08 6.67369217e-08 1.98866797e-10] [ 1.00053381e-08 -6.67369217e-08 -1.98866797e-10] [-1.00053381e-08 6.67369217e-08 -1.98866797e-10]] stress = [-7.89136478e-07 -7.89217032e-07 -7.89389089e-07 0.00000000e+00 0.00000000e+00 -1.07686445e-35] energy per atom = -19.28634376252028 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP24_61_3c, while relaxed is A_hP3_191_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.