element(s): ['Cu', 'N'] AFLOW prototype label: AB3_tI32_88_c_df Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.722', '0.66665902', '0.19639639', '0.74627142', '0.063003152'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'N', 'N'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0.25 0.625 ] [0.69639639 0.49627142 0.68800315]] spacegroup = 88 cell = [[8.722, 0, 0], [0, 8.722, 0], [0, 0, 5.8146]] ========================================= Step Time Energy fmax BFGS: 0 09:15:59 286.352819 559.9910 BFGS: 1 09:15:59 -34.361188 257.4837 BFGS: 2 09:15:59 -61.571918 249.9894 BFGS: 3 09:15:59 -106.875379 232.2262 BFGS: 4 09:15:59 -154.598236 205.8689 BFGS: 5 09:15:59 -192.472907 180.2124 BFGS: 6 09:15:59 -220.234009 159.0521 BFGS: 7 09:15:59 -241.258027 142.1746 BFGS: 8 09:15:59 -258.263827 128.2156 BFGS: 9 09:15:59 -273.042883 115.9215 BFGS: 10 09:15:59 -286.724972 104.4038 BFGS: 11 09:15:59 -298.263364 94.5378 BFGS: 12 09:15:59 -309.195906 84.9623 BFGS: 13 09:15:59 -320.038376 75.2082 BFGS: 14 09:15:59 -330.271821 65.7816 BFGS: 15 09:15:59 -339.282836 57.3398 BFGS: 16 09:15:59 -346.784358 50.2761 BFGS: 17 09:15:59 -352.875199 44.5974 BFGS: 18 09:15:59 -357.835368 40.0894 BFGS: 19 09:15:59 -361.952804 36.4928 BFGS: 20 09:15:59 -365.458149 33.5870 BFGS: 21 09:15:59 -368.517643 31.1952 BFGS: 22 09:16:00 -371.249528 29.1945 BFGS: 23 09:16:00 -373.736267 27.4944 BFGS: 24 09:16:00 -376.036358 26.0288 BFGS: 25 09:16:00 -378.191941 24.7491 BFGS: 26 09:16:00 -380.235062 23.6178 BFGS: 27 09:16:00 -382.191419 22.6045 BFGS: 28 09:16:00 -384.075109 21.6925 BFGS: 29 09:16:00 -385.899013 20.8637 BFGS: 30 09:16:00 -387.673580 20.1049 BFGS: 31 09:16:00 -389.406907 19.4057 BFGS: 32 09:16:00 -391.105514 18.7569 BFGS: 33 09:16:00 -392.774553 18.1518 BFGS: 34 09:16:00 -394.418168 17.5843 BFGS: 35 09:16:00 -396.039703 17.0497 BFGS: 36 09:16:00 -397.641858 16.5440 BFGS: 37 09:16:00 -399.226812 16.0638 BFGS: 38 09:16:00 -400.796321 15.6061 BFGS: 39 09:16:00 -402.352305 15.1686 BFGS: 40 09:16:00 -403.895620 14.7491 BFGS: 41 09:16:00 -405.426981 14.3458 BFGS: 42 09:16:00 -406.947089 13.9573 BFGS: 43 09:16:00 -408.456493 13.5823 BFGS: 44 09:16:00 -409.956224 13.2177 BFGS: 45 09:16:00 -411.446452 12.8664 BFGS: 46 09:16:00 -412.928621 12.5168 BFGS: 47 09:16:00 -414.401814 12.1855 BFGS: 48 09:16:00 -415.865637 11.8631 BFGS: 49 09:16:00 -417.320126 11.5493 BFGS: 50 09:16:00 -418.765278 11.2435 BFGS: 51 09:16:00 -420.201058 11.0109 BFGS: 52 09:16:00 -421.627400 11.0400 BFGS: 53 09:16:00 -423.044220 11.0634 BFGS: 54 09:16:00 -424.451414 11.0812 BFGS: 55 09:16:00 -425.849331 11.0987 BFGS: 56 09:16:00 -427.238022 11.1089 BFGS: 57 09:16:00 -428.616854 11.1093 BFGS: 58 09:16:00 -429.985541 11.1038 BFGS: 59 09:16:00 -431.343955 11.0923 BFGS: 60 09:16:00 -432.692570 11.0821 BFGS: 61 09:16:00 -434.030930 11.0646 BFGS: 62 09:16:00 -435.359087 11.0353 BFGS: 63 09:16:01 -436.676537 11.0000 BFGS: 64 09:16:01 -437.983198 10.9586 BFGS: 65 09:16:01 -439.279009 10.9111 BFGS: 66 09:16:01 -440.563928 10.8576 BFGS: 67 09:16:01 -441.837934 10.7980 BFGS: 68 09:16:01 -443.101030 10.7325 BFGS: 69 09:16:01 -444.353247 10.6610 BFGS: 70 09:16:01 -445.594640 10.5835 BFGS: 71 09:16:01 -446.825294 10.5001 BFGS: 72 09:16:01 -448.045327 10.4109 BFGS: 73 09:16:01 -449.255048 10.3186 BFGS: 74 09:16:01 -450.454881 10.2248 BFGS: 75 09:16:01 -451.644968 10.1250 BFGS: 76 09:16:01 -452.826472 10.0273 BFGS: 77 09:16:01 -453.998859 9.9102 BFGS: 78 09:16:01 -455.162024 9.7878 BFGS: 79 09:16:01 -456.316294 9.6602 BFGS: 80 09:16:01 -457.462090 9.5353 BFGS: 81 09:16:01 -458.600514 9.3976 BFGS: 82 09:16:01 -459.731272 9.2551 BFGS: 83 09:16:01 -460.854962 9.1226 BFGS: 84 09:16:01 -461.972434 8.9705 BFGS: 85 09:16:01 -463.083763 8.8138 BFGS: 86 09:16:01 -464.189446 8.6528 BFGS: 87 09:16:01 -465.289999 8.5433 BFGS: 88 09:16:01 -466.385963 8.8093 BFGS: 89 09:16:01 -467.477893 9.0885 BFGS: 90 09:16:01 -468.566358 9.3802 BFGS: 91 09:16:01 -469.651935 9.6833 BFGS: 92 09:16:01 -470.735208 9.9970 BFGS: 93 09:16:01 -471.816761 10.3207 BFGS: 94 09:16:01 -472.897178 10.6534 BFGS: 95 09:16:01 -473.977034 10.9947 BFGS: 96 09:16:01 -475.056898 11.3438 BFGS: 97 09:16:01 -476.137326 11.7003 BFGS: 98 09:16:01 -477.218856 12.0637 BFGS: 99 09:16:01 -478.303493 12.4321 BFGS: 100 09:16:01 -479.389626 12.8088 BFGS: 101 09:16:01 -480.478930 13.1870 BFGS: 102 09:16:01 -481.571678 13.5736 BFGS: 103 09:16:02 -482.667674 13.9654 BFGS: 104 09:16:02 -483.767335 14.3621 BFGS: 105 09:16:02 -484.871044 14.7634 BFGS: 106 09:16:02 -485.979152 15.1690 BFGS: 107 09:16:02 -487.092333 15.5788 BFGS: 108 09:16:02 -488.210437 15.9924 BFGS: 109 09:16:02 -489.333757 16.4098 BFGS: 110 09:16:02 -490.462519 16.8307 BFGS: 111 09:16:02 -491.596917 17.2549 BFGS: 112 09:16:02 -492.737115 17.6822 BFGS: 113 09:16:02 -493.884531 18.1125 BFGS: 114 09:16:02 -495.039040 18.5336 BFGS: 115 09:16:02 -496.198345 18.9708 BFGS: 116 09:16:02 -497.363665 19.4103 BFGS: 117 09:16:02 -498.536594 19.8562 BFGS: 118 09:16:02 -499.714594 20.3010 BFGS: 119 09:16:02 -500.898589 20.7471 BFGS: 120 09:16:02 -502.089788 21.1990 BFGS: 121 09:16:02 -503.287237 21.6477 BFGS: 122 09:16:02 -504.491172 22.1054 BFGS: 123 09:16:02 -505.700126 22.5573 BFGS: 124 09:16:02 -506.914434 23.0089 BFGS: 125 09:16:02 -508.135669 23.4575 BFGS: 126 09:16:02 -509.361179 23.9078 BFGS: 127 09:16:02 -510.591685 24.3557 BFGS: 128 09:16:02 -511.826667 24.8033 BFGS: 129 09:16:02 -513.065872 25.2490 BFGS: 130 09:16:02 -514.309139 25.6923 BFGS: 131 09:16:02 -515.556283 26.1323 BFGS: 132 09:16:02 -516.807449 26.5666 BFGS: 133 09:16:02 -518.061742 26.9985 BFGS: 134 09:16:02 -519.319263 27.4248 BFGS: 135 09:16:02 -520.579756 27.8444 BFGS: 136 09:16:03 -521.842921 28.2563 BFGS: 137 09:16:03 -523.108341 28.6596 BFGS: 138 09:16:03 -524.376567 29.0547 BFGS: 139 09:16:03 -525.647565 29.4513 BFGS: 140 09:16:03 -526.919323 29.8215 BFGS: 141 09:16:03 -528.191792 30.1778 BFGS: 142 09:16:03 -529.464604 30.5186 BFGS: 143 09:16:03 -530.738007 30.8421 BFGS: 144 09:16:03 -532.010936 31.1453 BFGS: 145 09:16:03 -533.282935 31.4270 BFGS: 146 09:16:03 -534.553692 31.6846 BFGS: 147 09:16:03 -535.823410 31.9181 BFGS: 148 09:16:03 -537.092042 32.1206 BFGS: 149 09:16:03 -538.358101 32.2907 BFGS: 150 09:16:03 -539.622030 32.4221 BFGS: 151 09:16:03 -540.884061 32.5115 BFGS: 152 09:16:03 -542.144460 32.5538 BFGS: 153 09:16:03 -543.403779 32.5433 BFGS: 154 09:16:03 -544.662959 32.4730 BFGS: 155 09:16:03 -545.923465 32.3350 BFGS: 156 09:16:03 -547.187485 32.1195 BFGS: 157 09:16:03 -548.459000 31.8130 BFGS: 158 09:16:03 -549.739819 31.4071 BFGS: 159 09:16:03 -551.040881 30.8914 BFGS: 160 09:16:03 -552.365171 30.2220 BFGS: 161 09:16:03 -553.732002 29.3719 BFGS: 162 09:16:03 -555.157687 28.3057 BFGS: 163 09:16:03 -556.679774 26.9476 BFGS: 164 09:16:03 -558.357656 25.1828 BFGS: 165 09:16:03 -560.302608 22.7958 BFGS: 166 09:16:04 -562.766209 21.9173 BFGS: 167 09:16:04 -566.622397 22.3461 BFGS: 168 09:16:04 -570.941452 20.8872 BFGS: 169 09:16:04 -573.416106 19.1813 BFGS: 170 09:16:04 -575.425840 17.5837 BFGS: 171 09:16:04 -577.220268 16.0621 BFGS: 172 09:16:04 -578.848632 14.6181 BFGS: 173 09:16:04 -580.325852 13.2645 BFGS: 174 09:16:04 -581.660188 11.9873 BFGS: 175 09:16:04 -582.853739 10.7433 BFGS: 176 09:16:04 -583.911839 9.5624 BFGS: 177 09:16:04 -584.840159 9.8734 BFGS: 178 09:16:04 -585.646230 10.7280 BFGS: 179 09:16:04 -586.337667 11.5544 BFGS: 180 09:16:04 -586.923493 12.3472 BFGS: 181 09:16:04 -587.415275 13.1076 BFGS: 182 09:16:04 -587.825780 13.8161 BFGS: 183 09:16:04 -588.170121 14.4708 BFGS: 184 09:16:04 -588.469223 15.0607 BFGS: 185 09:16:04 -588.745151 15.5658 BFGS: 186 09:16:04 -589.016698 15.9202 BFGS: 187 09:16:04 -589.276201 16.1037 BFGS: 188 09:16:04 -589.539648 16.1217 BFGS: 189 09:16:04 -589.809274 15.9856 BFGS: 190 09:16:04 -590.082176 15.6927 BFGS: 191 09:16:04 -590.352215 15.2275 BFGS: 192 09:16:04 -590.613368 14.5506 BFGS: 193 09:16:04 -590.859790 13.5892 BFGS: 194 09:16:04 -591.093497 12.1725 BFGS: 195 09:16:04 -591.349391 10.5752 BFGS: 196 09:16:05 -591.651513 10.5033 BFGS: 197 09:16:05 -591.889104 10.4007 BFGS: 198 09:16:05 -592.090502 10.2967 BFGS: 199 09:16:05 -592.302955 10.2609 BFGS: 200 09:16:05 -592.577314 10.3545 BFGS: 201 09:16:05 -592.942975 10.6350 BFGS: 202 09:16:05 -593.429899 11.0952 BFGS: 203 09:16:05 -594.092994 11.9031 BFGS: 204 09:16:05 -594.609854 12.7356 BFGS: 205 09:16:05 -594.929092 13.3922 BFGS: 206 09:16:05 -595.149414 13.9852 BFGS: 207 09:16:05 -595.281334 14.5278 BFGS: 208 09:16:05 -595.334034 14.8004 BFGS: 209 09:16:05 -595.355509 15.0379 BFGS: 210 09:16:05 -595.361886 15.0923 BFGS: 211 09:16:05 -595.377190 15.2350 BFGS: 212 09:16:05 -595.387224 15.2810 BFGS: 213 09:16:05 -595.432894 15.3968 BFGS: 214 09:16:05 -595.527889 15.5218 BFGS: 215 09:16:05 -595.752727 15.6670 BFGS: 216 09:16:05 -596.050677 15.7565 BFGS: 217 09:16:05 -596.420367 15.8133 BFGS: 218 09:16:05 -596.849040 15.8507 BFGS: 219 09:16:05 -597.324684 15.8759 BFGS: 220 09:16:05 -597.838113 15.8926 BFGS: 221 09:16:05 -598.382068 15.9226 BFGS: 222 09:16:05 -598.941603 15.9265 BFGS: 223 09:16:05 -599.527521 15.9364 BFGS: 224 09:16:05 -600.131673 15.9388 BFGS: 225 09:16:05 -600.751782 15.9384 BFGS: 226 09:16:05 -601.386355 15.9392 BFGS: 227 09:16:06 -602.030349 15.9360 BFGS: 228 09:16:06 -602.683889 15.9305 BFGS: 229 09:16:06 -603.345959 15.9232 BFGS: 230 09:16:06 -604.015568 15.9140 BFGS: 231 09:16:06 -604.691867 15.9029 BFGS: 232 09:16:06 -605.374128 15.8900 BFGS: 233 09:16:06 -606.061726 15.8753 BFGS: 234 09:16:06 -606.754113 15.8588 BFGS: 235 09:16:06 -607.450810 15.8404 BFGS: 236 09:16:06 -608.151391 15.8202 BFGS: 237 09:16:06 -608.855474 15.7981 BFGS: 238 09:16:06 -609.562715 15.7743 BFGS: 239 09:16:06 -610.272877 15.7478 BFGS: 240 09:16:06 -610.987164 15.7234 BFGS: 241 09:16:06 -611.701378 15.6938 BFGS: 242 09:16:06 -612.418468 15.6633 BFGS: 243 09:16:06 -613.137035 15.6306 BFGS: 244 09:16:06 -613.857352 15.5962 BFGS: 245 09:16:06 -614.578986 15.5601 BFGS: 246 09:16:06 -615.301997 15.5219 BFGS: 247 09:16:06 -616.025488 15.4854 BFGS: 248 09:16:06 -616.749755 15.4457 BFGS: 249 09:16:06 -617.475559 15.4243 BFGS: 250 09:16:06 -618.197003 15.3741 BFGS: 251 09:16:06 -618.926144 15.3328 BFGS: 252 09:16:06 -619.650205 15.2824 BFGS: 253 09:16:06 -620.378534 15.2368 BFGS: 254 09:16:06 -621.103364 15.1846 BFGS: 255 09:16:06 -621.830887 15.1354 BFGS: 256 09:16:06 -622.555388 15.0808 BFGS: 257 09:16:06 -623.282159 15.0490 BFGS: 258 09:16:06 -624.000737 14.9838 BFGS: 259 09:16:06 -624.730693 14.9372 BFGS: 260 09:16:07 -625.448632 14.8706 BFGS: 261 09:16:07 -626.175928 14.8204 BFGS: 262 09:16:07 -626.892650 14.7525 BFGS: 263 09:16:07 -627.616772 14.6989 BFGS: 264 09:16:07 -628.331551 14.6298 BFGS: 265 09:16:07 -629.052268 14.5733 BFGS: 266 09:16:07 -629.764449 14.5162 BFGS: 267 09:16:07 -630.479148 14.4786 BFGS: 268 09:16:07 -631.187288 14.4064 BFGS: 269 09:16:07 -631.900974 14.3471 BFGS: 270 09:16:07 -632.605871 14.2724 BFGS: 271 09:16:07 -633.316247 14.2120 BFGS: 272 09:16:07 -634.017974 14.1582 BFGS: 273 09:16:07 -634.720281 14.0914 BFGS: 274 09:16:07 -635.418453 14.0183 BFGS: 275 09:16:07 -636.117684 13.9510 BFGS: 276 09:16:07 -636.811369 13.8752 BFGS: 277 09:16:07 -637.506755 13.8082 BFGS: 278 09:16:07 -638.194774 13.7290 BFGS: 279 09:16:07 -638.886267 13.6639 BFGS: 280 09:16:07 -639.567552 13.5849 BFGS: 281 09:16:07 -640.253574 13.5280 BFGS: 282 09:16:07 -640.928293 13.4399 BFGS: 283 09:16:07 -641.611358 13.3805 BFGS: 284 09:16:07 -642.279093 13.2877 BFGS: 285 09:16:07 -642.956993 13.2303 BFGS: 286 09:16:07 -643.619691 13.1487 BFGS: 287 09:16:07 -644.289897 13.0859 BFGS: 288 09:16:07 -644.948493 12.9987 BFGS: 289 09:16:07 -645.610972 12.9422 BFGS: 290 09:16:07 -646.264518 12.8574 BFGS: 291 09:16:07 -646.919882 12.7880 BFGS: 292 09:16:07 -647.567946 12.7061 BFGS: 293 09:16:08 -648.216318 12.6415 BFGS: 294 09:16:08 -648.858345 12.5597 BFGS: 295 09:16:08 -649.500508 12.5228 BFGS: 296 09:16:08 -650.133677 12.4344 BFGS: 297 09:16:08 -650.770152 12.3682 BFGS: 298 09:16:08 -651.398326 12.2843 BFGS: 299 09:16:08 -652.028274 12.2301 BFGS: 300 09:16:08 -652.649460 12.1466 BFGS: 301 09:16:08 -653.272194 12.0806 BFGS: 302 09:16:08 -653.887928 12.0051 BFGS: 303 09:16:08 -654.502849 11.9403 BFGS: 304 09:16:08 -655.113154 11.8631 BFGS: 305 09:16:08 -655.722031 11.7940 BFGS: 306 09:16:08 -656.325993 11.7189 BFGS: 307 09:16:08 -656.928283 11.6514 BFGS: 308 09:16:08 -657.525952 11.6269 BFGS: 309 09:16:08 -658.119944 11.5553 BFGS: 310 09:16:08 -658.712639 11.4898 BFGS: 311 09:16:08 -659.301303 11.4195 BFGS: 312 09:16:08 -659.888617 11.3716 BFGS: 313 09:16:08 -660.471472 11.2977 BFGS: 314 09:16:08 -661.053931 11.2392 BFGS: 315 09:16:08 -661.630094 11.1667 BFGS: 316 09:16:08 -662.206878 11.1135 BFGS: 317 09:16:08 -662.776443 11.0402 BFGS: 318 09:16:08 -663.347796 10.9923 BFGS: 319 09:16:08 -663.911097 10.9186 BFGS: 320 09:16:08 -664.476904 10.8744 BFGS: 321 09:16:08 -665.034644 10.8027 BFGS: 322 09:16:08 -665.594551 10.7593 BFGS: 323 09:16:08 -666.147403 10.6925 BFGS: 324 09:16:08 -666.701359 10.6482 BFGS: 325 09:16:09 -667.249647 10.5856 BFGS: 326 09:16:09 -667.797986 10.5427 BFGS: 327 09:16:09 -668.342062 10.5015 BFGS: 328 09:16:09 -668.885705 10.4631 BFGS: 329 09:16:09 -669.426263 10.4119 BFGS: 330 09:16:09 -669.965943 10.3983 BFGS: 331 09:16:09 -670.501929 10.3496 BFGS: 332 09:16:09 -671.037588 10.3177 BFGS: 333 09:16:09 -671.570611 10.2719 BFGS: 334 09:16:09 -672.102747 10.2333 BFGS: 335 09:16:09 -672.633177 10.2070 BFGS: 336 09:16:09 -673.161588 10.1695 BFGS: 337 09:16:09 -673.688427 10.1316 BFGS: 338 09:16:09 -674.214198 10.0991 BFGS: 339 09:16:09 -674.738096 10.0645 BFGS: 340 09:16:09 -675.261005 10.0339 BFGS: 341 09:16:09 -675.782132 10.0012 BFGS: 342 09:16:09 -676.302576 9.9731 BFGS: 343 09:16:09 -676.821554 9.9457 BFGS: 344 09:16:09 -677.339526 9.9198 BFGS: 345 09:16:09 -677.856330 9.8936 BFGS: 346 09:16:09 -678.372363 9.8699 BFGS: 347 09:16:09 -678.887488 9.8456 BFGS: 348 09:16:09 -679.402240 9.8302 BFGS: 349 09:16:09 -679.915705 9.8079 BFGS: 350 09:16:09 -680.429211 9.7911 BFGS: 351 09:16:09 -680.941528 9.7693 BFGS: 352 09:16:09 -681.454334 9.7561 BFGS: 353 09:16:09 -681.965693 9.7344 BFGS: 354 09:16:09 -682.478115 9.7250 BFGS: 355 09:16:10 -682.988875 9.7038 BFGS: 356 09:16:10 -683.501022 9.6965 BFGS: 357 09:16:10 -684.011826 9.6784 BFGS: 358 09:16:10 -684.523709 9.6701 BFGS: 359 09:16:10 -685.035016 9.6561 BFGS: 360 09:16:10 -685.546962 9.6467 BFGS: 361 09:16:10 -686.058910 9.6355 BFGS: 362 09:16:10 -686.570198 9.6216 BFGS: 363 09:16:10 -687.081460 9.6068 BFGS: 364 09:16:10 -687.592875 9.5905 BFGS: 365 09:16:10 -688.104573 9.5732 BFGS: 366 09:16:10 -688.617549 9.5528 BFGS: 367 09:16:10 -689.132922 9.5323 BFGS: 368 09:16:10 -689.650921 9.5098 BFGS: 369 09:16:10 -690.172313 9.4863 BFGS: 370 09:16:10 -690.697678 9.4611 BFGS: 371 09:16:10 -691.227980 9.4343 BFGS: 372 09:16:10 -691.764391 9.4056 BFGS: 373 09:16:10 -692.308668 9.3749 BFGS: 374 09:16:10 -692.863397 9.3420 BFGS: 375 09:16:10 -693.432794 9.3067 BFGS: 376 09:16:10 -694.024644 9.2815 BFGS: 377 09:16:10 -694.655902 9.2370 BFGS: 378 09:16:10 -695.377033 9.2053 BFGS: 379 09:16:10 -696.365503 9.1436 BFGS: 380 09:16:10 -697.622842 9.0992 BFGS: 381 09:16:10 -698.319043 9.0776 BFGS: 382 09:16:10 -698.969689 8.8848 BFGS: 383 09:16:10 -699.584502 8.8286 BFGS: 384 09:16:10 -700.085402 8.6411 BFGS: 385 09:16:10 -700.500442 8.5745 BFGS: 386 09:16:11 -700.851809 8.4199 BFGS: 387 09:16:11 -701.176456 8.3928 BFGS: 388 09:16:11 -701.478856 8.3323 BFGS: 389 09:16:11 -701.776156 8.3863 BFGS: 390 09:16:11 -702.064146 8.4341 BFGS: 391 09:16:11 -702.350833 8.5730 BFGS: 392 09:16:11 -702.627738 8.6835 BFGS: 393 09:16:11 -702.900304 8.8429 BFGS: 394 09:16:11 -703.163299 8.9920 BFGS: 395 09:16:11 -703.418791 9.2018 BFGS: 396 09:16:11 -703.658844 9.3536 BFGS: 397 09:16:11 -703.891242 9.5251 BFGS: 398 09:16:11 -704.116382 9.6906 BFGS: 399 09:16:11 -704.327652 9.8577 BFGS: 400 09:16:11 -704.535368 9.9934 BFGS: 401 09:16:11 -704.739656 10.1260 BFGS: 402 09:16:11 -704.939776 10.2432 BFGS: 403 09:16:11 -705.134439 10.3459 BFGS: 404 09:16:11 -705.328809 10.4274 BFGS: 405 09:16:11 -705.523290 10.4969 BFGS: 406 09:16:11 -705.717811 10.5507 BFGS: 407 09:16:11 -705.913496 10.5937 BFGS: 408 09:16:11 -706.111224 10.6415 BFGS: 409 09:16:11 -706.308887 10.6575 BFGS: 410 09:16:11 -706.510858 10.6698 BFGS: 411 09:16:11 -706.716599 10.6778 BFGS: 412 09:16:11 -706.924990 10.6607 BFGS: 413 09:16:11 -707.139875 10.6580 BFGS: 414 09:16:11 -707.356895 10.6089 BFGS: 415 09:16:11 -707.581995 10.5508 BFGS: 416 09:16:11 -707.812938 10.4697 BFGS: 417 09:16:12 -708.052464 10.6397 BFGS: 418 09:16:12 -708.298790 10.8728 BFGS: 419 09:16:12 -708.554504 11.0712 BFGS: 420 09:16:12 -708.815499 11.2699 BFGS: 421 09:16:12 -709.088951 11.4664 BFGS: 422 09:16:12 -709.368985 11.6440 BFGS: 423 09:16:12 -709.662223 11.8166 BFGS: 424 09:16:12 -709.963063 11.9683 BFGS: 425 09:16:12 -710.277416 12.1136 BFGS: 426 09:16:12 -710.600355 12.2371 BFGS: 427 09:16:12 -710.937880 12.3513 BFGS: 428 09:16:12 -711.283920 12.4332 BFGS: 429 09:16:12 -711.646004 12.6824 BFGS: 430 09:16:12 -712.014033 13.0754 BFGS: 431 09:16:12 -712.402225 13.5630 BFGS: 432 09:16:12 -712.792332 13.9350 BFGS: 433 09:16:12 -713.205588 14.4363 BFGS: 434 09:16:12 -713.616403 14.7768 BFGS: 435 09:16:12 -714.053565 15.2873 BFGS: 436 09:16:12 -714.485195 15.5931 BFGS: 437 09:16:12 -714.943168 16.0850 BFGS: 438 09:16:12 -715.394767 16.3771 BFGS: 439 09:16:12 -715.873976 16.8548 BFGS: 440 09:16:12 -716.347421 17.1207 BFGS: 441 09:16:12 -716.849790 17.5597 BFGS: 442 09:16:12 -717.349317 17.7953 BFGS: 443 09:16:12 -717.883305 18.2023 BFGS: 444 09:16:12 -718.422722 18.3814 BFGS: 445 09:16:12 -719.002924 18.6965 BFGS: 446 09:16:12 -719.606175 18.8231 BFGS: 447 09:16:12 -720.276257 19.0680 BFGS: 448 09:16:13 -720.994708 19.0764 BFGS: 449 09:16:13 -721.824309 19.1720 BFGS: 450 09:16:13 -722.749400 18.9532 BFGS: 451 09:16:13 -723.735406 18.8289 BFGS: 452 09:16:13 -724.730706 18.3537 BFGS: 453 09:16:13 -725.770286 17.9232 BFGS: 454 09:16:13 -726.844028 17.1869 BFGS: 455 09:16:13 -727.966479 16.4317 BFGS: 456 09:16:13 -729.094518 15.4151 BFGS: 457 09:16:13 -730.247077 14.4039 BFGS: 458 09:16:13 -731.370804 13.2020 BFGS: 459 09:16:13 -732.462147 12.0352 BFGS: 460 09:16:13 -733.482297 10.8314 BFGS: 461 09:16:13 -734.414914 9.7828 BFGS: 462 09:16:13 -735.241694 8.8714 BFGS: 463 09:16:13 -735.964457 8.2412 BFGS: 464 09:16:13 -736.583551 7.9191 BFGS: 465 09:16:13 -737.120458 7.8726 BFGS: 466 09:16:13 -737.590359 8.0598 BFGS: 467 09:16:13 -738.004625 8.3919 BFGS: 468 09:16:13 -738.382938 8.8197 BFGS: 469 09:16:13 -738.734962 9.3267 BFGS: 470 09:16:13 -739.068540 9.8622 BFGS: 471 09:16:13 -739.388982 10.3741 BFGS: 472 09:16:13 -739.700183 10.8481 BFGS: 473 09:16:13 -740.001442 11.3527 BFGS: 474 09:16:13 -740.305427 11.8780 BFGS: 475 09:16:13 -740.627856 12.4287 BFGS: 476 09:16:13 -740.974135 13.0098 BFGS: 477 09:16:13 -741.351200 13.6214 BFGS: 478 09:16:14 -741.764948 14.2631 BFGS: 479 09:16:14 -742.221026 14.9335 BFGS: 480 09:16:14 -742.724932 15.6230 BFGS: 481 09:16:14 -743.280326 16.3117 BFGS: 482 09:16:14 -743.896020 16.9972 BFGS: 483 09:16:14 -744.578886 17.6846 BFGS: 484 09:16:14 -745.338019 18.3382 BFGS: 485 09:16:14 -746.171914 18.9697 BFGS: 486 09:16:14 -747.087844 19.5562 BFGS: 487 09:16:14 -748.093490 20.0916 BFGS: 488 09:16:14 -749.191624 20.5668 BFGS: 489 09:16:14 -750.388972 20.9558 BFGS: 490 09:16:14 -751.685973 21.2464 BFGS: 491 09:16:14 -753.089406 21.4174 BFGS: 492 09:16:14 -754.616342 21.4437 BFGS: 493 09:16:14 -756.337239 21.2802 BFGS: 494 09:16:14 -758.350193 20.8460 BFGS: 495 09:16:14 -760.293210 20.5681 BFGS: 496 09:16:14 -762.060421 19.9949 BFGS: 497 09:16:14 -763.610740 18.9432 BFGS: 498 09:16:14 -764.905608 17.7579 BFGS: 499 09:16:14 -765.908512 18.5428 BFGS: 500 09:16:14 -766.543031 19.4502 BFGS: 501 09:16:14 -766.742177 19.6265 BFGS: 502 09:16:14 -767.689960 20.0857 BFGS: 503 09:16:14 -768.840058 20.3667 BFGS: 504 09:16:14 -770.268326 20.5079 BFGS: 505 09:16:14 -772.008774 20.5464 BFGS: 506 09:16:14 -773.817357 20.5342 BFGS: 507 09:16:14 -775.588025 20.4620 BFGS: 508 09:16:14 -777.346428 20.3393 BFGS: 509 09:16:14 -779.099167 20.1885 BFGS: 510 09:16:15 -780.850282 20.0161 BFGS: 511 09:16:15 -782.602793 19.8251 BFGS: 512 09:16:15 -784.356725 19.6168 BFGS: 513 09:16:15 -786.111331 19.3919 BFGS: 514 09:16:15 -787.865326 19.1506 BFGS: 515 09:16:15 -789.617202 18.8962 BFGS: 516 09:16:15 -791.365153 18.6209 BFGS: 517 09:16:15 -793.106412 18.3329 BFGS: 518 09:16:15 -794.837956 18.0188 BFGS: 519 09:16:15 -796.556454 17.6828 BFGS: 520 09:16:15 -798.258119 17.3227 BFGS: 521 09:16:15 -799.939806 16.9490 BFGS: 522 09:16:15 -801.597874 16.5507 BFGS: 523 09:16:15 -803.225775 16.1144 BFGS: 524 09:16:15 -804.821437 15.6308 BFGS: 525 09:16:15 -806.384296 15.3987 BFGS: 526 09:16:15 -807.922222 16.8559 BFGS: 527 09:16:15 -809.448865 18.2831 BFGS: 528 09:16:15 -810.988186 19.5993 BFGS: 529 09:16:15 -812.565354 20.7323 BFGS: 530 09:16:15 -814.196389 21.6458 BFGS: 531 09:16:15 -815.883752 22.3430 BFGS: 532 09:16:15 -817.616233 22.8524 BFGS: 533 09:16:15 -819.342037 23.2445 BFGS: 534 09:16:15 -821.052899 23.5006 BFGS: 535 09:16:15 -822.767714 23.6561 BFGS: 536 09:16:15 -824.493689 23.7329 BFGS: 537 09:16:15 -826.214379 23.7425 BFGS: 538 09:16:16 -827.887868 23.6928 BFGS: 539 09:16:16 -829.504323 23.5858 BFGS: 540 09:16:16 -831.055992 23.4362 BFGS: 541 09:16:16 -832.540864 23.2395 BFGS: 542 09:16:16 -833.955111 22.9963 BFGS: 543 09:16:16 -835.297276 22.7274 BFGS: 544 09:16:16 -836.568946 22.4198 BFGS: 545 09:16:16 -837.771160 22.0757 BFGS: 546 09:16:16 -838.905480 21.8786 BFGS: 547 09:16:16 -839.972716 22.9186 BFGS: 548 09:16:16 -840.975094 23.8628 BFGS: 549 09:16:16 -841.913845 24.7098 BFGS: 550 09:16:16 -842.790417 25.4453 BFGS: 551 09:16:16 -843.604373 26.0841 BFGS: 552 09:16:16 -844.356801 26.6313 BFGS: 553 09:16:16 -845.047692 27.0695 BFGS: 554 09:16:16 -845.677073 27.4060 BFGS: 555 09:16:16 -846.244835 27.6282 BFGS: 556 09:16:16 -846.752013 27.7727 BFGS: 557 09:16:16 -847.198473 27.8052 BFGS: 558 09:16:16 -847.586247 27.7569 BFGS: 559 09:16:16 -847.917938 27.5909 BFGS: 560 09:16:16 -848.198438 27.3920 BFGS: 561 09:16:16 -848.431948 27.0783 BFGS: 562 09:16:16 -848.628487 26.7578 BFGS: 563 09:16:16 -848.803323 26.3330 BFGS: 564 09:16:17 -848.944002 26.2163 BFGS: 565 09:16:17 -849.058448 25.8545 BFGS: 566 09:16:17 -849.123812 26.3531 BFGS: 567 09:16:17 -849.165651 26.2409 BFGS: 568 09:16:17 -849.189063 26.2799 BFGS: 569 09:16:17 -849.201847 26.2890 BFGS: 570 09:16:17 -849.207547 26.2743 BFGS: 571 09:16:17 -849.210849 26.2455 BFGS: 572 09:16:17 -849.211938 26.2313 BFGS: 573 09:16:17 -849.212792 26.2061 BFGS: 574 09:16:17 -849.212921 26.2067 BFGS: 575 09:16:17 -849.215009 26.2118 BFGS: 576 09:16:17 -849.217792 26.2116 BFGS: 577 09:16:17 -849.227811 26.1980 BFGS: 578 09:16:17 -849.251257 26.1463 BFGS: 579 09:16:17 -849.314846 25.9734 BFGS: 580 09:16:17 -849.475367 25.4870 BFGS: 581 09:16:17 -849.877608 24.2011 BFGS: 582 09:16:17 -850.579784 22.4452 BFGS: 583 09:16:17 -851.386226 21.6736 BFGS: 584 09:16:17 -852.275364 20.4045 BFGS: 585 09:16:17 -853.209218 18.7552 BFGS: 586 09:16:17 -854.140743 16.7840 BFGS: 587 09:16:17 -855.026721 14.5743 BFGS: 588 09:16:17 -855.828688 12.1945 BFGS: 589 09:16:17 -856.505543 9.7311 BFGS: 590 09:16:17 -857.038377 7.2332 BFGS: 591 09:16:18 -857.419622 4.7057 BFGS: 592 09:16:18 -857.642268 2.2157 BFGS: 593 09:16:18 -857.710030 0.0691 BFGS: 594 09:16:18 -857.710183 0.0370 BFGS: 595 09:16:18 -857.710220 0.0239 BFGS: 596 09:16:18 -857.710229 0.0083 BFGS: 597 09:16:18 -857.710230 0.0020 BFGS: 598 09:16:18 -857.710230 0.0006 BFGS: 599 09:16:18 -857.710230 0.0001 BFGS: 600 09:16:18 -857.710230 0.0000 BFGS: 601 09:16:18 -857.710230 0.0000 BFGS: 602 09:16:18 -857.710230 0.0000 BFGS: 603 09:16:18 -857.710230 0.0000 BFGS: 604 09:16:18 -857.710230 0.0000 Minimization converged after 604 steps. Maximum force component: 2.455543634150451e-09 eV/Angstrom Maximum stress component: 2.5071251792300776e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.28341596e-19 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [4.56683193e-19 7.50000000e-01 1.25000000e-01] [2.28341596e-19 2.50000000e-01 6.25000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [7.50000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 0.00000000e+00 3.75000000e-01] [2.50000000e-01 0.00000000e+00 3.75000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [4.56683193e-19 7.50000000e-01 6.25000000e-01] [5.76900329e-01 5.50588829e-01 8.73382756e-01] [9.23099671e-01 9.49411171e-01 3.73382756e-01] [4.49411171e-01 7.69003290e-02 1.23382756e-01] [5.05888288e-02 4.23099671e-01 6.23382756e-01] [4.23099671e-01 9.49411171e-01 3.76617244e-01] [7.69003290e-02 5.50588829e-01 8.76617244e-01] [5.50588829e-01 4.23099671e-01 1.26617244e-01] [9.49411171e-01 7.69003290e-02 6.26617244e-01] [7.69003290e-02 5.05888288e-02 3.73382756e-01] [4.23099671e-01 4.49411171e-01 8.73382756e-01] [9.49411171e-01 5.76900329e-01 6.23382756e-01] [5.50588829e-01 9.23099671e-01 1.23382756e-01] [9.23099671e-01 4.49411171e-01 8.76617244e-01] [5.76900329e-01 5.05888288e-02 3.76617244e-01] [5.05888288e-02 9.23099671e-01 6.26617244e-01] [4.49411171e-01 5.76900329e-01 1.26617244e-01]] cellpar = Cell([[7.597054165058991, 0.03564078560380269, 2.4658727062377107e-20], [-0.03564078560380286, 7.597054165059007, -3.3179189354367645e-18], [-1.4109218728982544e-22, -2.5221065886574607e-18, 3.878258266803879]]) forces = [[ 3.56207267e-29 7.20849220e-29 2.44752506e-29] [ 3.01440714e-29 -3.80093189e-29 -4.89505012e-29] [ 1.02190595e-28 -6.54452437e-29 -1.83564380e-29] [ 2.40507998e-28 -1.66679908e-28 7.40646352e-47] [ 9.58883044e-29 4.49849958e-31 3.11236892e-49] [ 9.58320732e-29 1.24358880e-29 -4.89505012e-29] [-2.32973012e-29 -1.43944919e-28 6.27392276e-47] [-5.43870212e-29 9.56352638e-29 4.89505012e-29] [-1.42352878e-29 4.79385291e-28 -2.09429027e-46] [-2.37471511e-29 -4.80566147e-29 -1.22376253e-29] [-5.76229526e-28 1.89077509e-28 1.52970316e-30] [-3.83665680e-28 2.21726763e-29 3.05940633e-30] [-1.91326759e-28 -9.67880043e-29 2.67698054e-30] [-1.91551684e-28 -4.88438521e-29 6.11881265e-30] [-1.95816476e-29 3.41517738e-28 -1.49248819e-46] [-1.43832457e-28 -6.74774937e-31 -2.44752506e-29] [ 8.77451351e-11 2.45554363e-09 -2.05687506e-09] [-8.77451351e-11 -2.45554363e-09 -2.05687506e-09] [-2.45554363e-09 8.77451351e-11 -2.05687506e-09] [ 2.45554363e-09 -8.77451351e-11 -2.05687506e-09] [-8.77451351e-11 -2.45554363e-09 2.05687506e-09] [ 8.77451351e-11 2.45554363e-09 2.05687506e-09] [ 2.45554363e-09 -8.77451351e-11 2.05687506e-09] [-2.45554363e-09 8.77451351e-11 2.05687506e-09] [ 8.77451351e-11 2.45554363e-09 -2.05687506e-09] [-8.77451351e-11 -2.45554363e-09 -2.05687506e-09] [-2.45554363e-09 8.77451351e-11 -2.05687506e-09] [ 2.45554363e-09 -8.77451351e-11 -2.05687506e-09] [-8.77451351e-11 -2.45554363e-09 2.05687506e-09] [ 8.77451351e-11 2.45554363e-09 2.05687506e-09] [ 2.45554363e-09 -8.77451351e-11 2.05687506e-09] [-2.45554363e-09 8.77451351e-11 2.05687506e-09]] stress = [ 1.66507366e-10 1.66507366e-10 2.50712518e-10 2.16104459e-28 3.68066116e-33 -6.49672130e-29] energy per atom = -26.803444697077257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0