element(s): ['Cu', 'N'] AFLOW prototype label: AB3_oP32_61_c_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0796', '1.713139', '1.0185045', '0.13179697', '0.69357605', '0.16081141', '0.10101779', '0.5160412', '0.24277746', '0.13776118', '0.41259915', '0.30355234', '0.8301008', '0.80352267', '0.1320067'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'N', 'N', 'N'] representative atom coordinates = [[0.13179697 0.69357605 0.16081141] [0.10101779 0.5160412 0.24277746] [0.13776118 0.41259915 0.30355234] [0.8301008 0.80352267 0.1320067 ]] spacegroup = 61 cell = [[6.0796, 0, 0], [0, 10.4152, 0], [0, 0, 6.1921]] ========================================= Step Time Energy fmax BFGS: 0 16:52:29 190.667226 757.282045 BFGS: 1 16:52:29 -90.887425 376.319282 BFGS: 2 16:52:30 -227.254306 222.368924 BFGS: 3 16:52:30 -255.729377 224.031327 BFGS: 4 16:52:30 -307.855189 170.961605 BFGS: 5 16:52:30 -351.506018 119.206496 BFGS: 6 16:52:31 -384.126547 76.248922 BFGS: 7 16:52:31 -400.287695 54.338854 BFGS: 8 16:52:31 -409.047827 42.533406 BFGS: 9 16:52:32 -415.682729 34.201769 BFGS: 10 16:52:32 -420.982307 27.306653 BFGS: 11 16:52:32 -425.460367 21.380421 BFGS: 12 16:52:32 -429.109914 16.461241 BFGS: 13 16:52:33 -431.970834 14.942254 BFGS: 14 16:52:33 -434.235389 13.866492 BFGS: 15 16:52:33 -436.135549 13.399959 BFGS: 16 16:52:33 -437.834949 12.915607 BFGS: 17 16:52:33 -439.413148 12.809155 BFGS: 18 16:52:34 -440.919747 12.698243 BFGS: 19 16:52:34 -442.393975 12.689539 BFGS: 20 16:52:35 -443.857588 12.719754 BFGS: 21 16:52:36 -445.321440 12.755763 BFGS: 22 16:52:36 -446.789721 12.804057 BFGS: 23 16:52:36 -448.301752 13.017140 BFGS: 24 16:52:36 -449.898986 13.322008 BFGS: 25 16:52:37 -451.631761 13.613143 BFGS: 26 16:52:37 -453.504804 13.869201 BFGS: 27 16:52:37 -455.523358 14.116713 BFGS: 28 16:52:38 -457.660672 14.347870 BFGS: 29 16:52:39 -459.917258 14.578616 BFGS: 30 16:52:39 -462.266407 14.808030 BFGS: 31 16:52:39 -464.720111 15.031479 BFGS: 32 16:52:40 -467.254066 15.261415 BFGS: 33 16:52:40 -469.900978 15.498025 BFGS: 34 16:52:41 -472.024694 15.752757 BFGS: 35 16:52:41 -474.854134 15.974511 BFGS: 36 16:52:42 -477.763495 16.195796 BFGS: 37 16:52:42 -480.845554 16.415337 BFGS: 38 16:52:43 -484.067915 16.634621 BFGS: 39 16:52:43 -487.423261 16.852807 BFGS: 40 16:52:43 -490.904128 17.080477 BFGS: 41 16:52:44 -494.491069 17.284872 BFGS: 42 16:52:44 -498.179126 17.482268 BFGS: 43 16:52:44 -501.875537 17.671559 BFGS: 44 16:52:45 -505.549755 17.832568 BFGS: 45 16:52:45 -509.159371 17.969726 BFGS: 46 16:52:45 -512.671841 18.089302 BFGS: 47 16:52:46 -516.046347 18.167473 BFGS: 48 16:52:46 -519.360483 18.229453 BFGS: 49 16:52:46 -522.587494 18.269186 BFGS: 50 16:52:47 -525.723615 18.292759 BFGS: 51 16:52:47 -528.723545 18.285262 BFGS: 52 16:52:48 -531.558553 18.257296 BFGS: 53 16:52:48 -534.245279 18.213552 BFGS: 54 16:52:48 -536.791404 18.144562 BFGS: 55 16:52:49 -539.210623 18.064136 BFGS: 56 16:52:49 -541.520534 17.967843 BFGS: 57 16:52:49 -543.738022 17.859956 BFGS: 58 16:52:50 -545.864907 17.747891 BFGS: 59 16:52:50 -547.907409 17.621007 BFGS: 60 16:52:50 -549.876440 17.487208 BFGS: 61 16:52:51 -551.781160 17.353606 BFGS: 62 16:52:51 -553.627848 17.207744 BFGS: 63 16:52:51 -555.424198 17.057512 BFGS: 64 16:52:52 -557.177596 16.902957 BFGS: 65 16:52:52 -558.895428 16.747492 BFGS: 66 16:52:52 -560.584510 16.585713 BFGS: 67 16:52:52 -562.256090 16.422780 BFGS: 68 16:52:52 -563.915834 16.252797 BFGS: 69 16:52:52 -565.572452 16.078515 BFGS: 70 16:52:53 -567.242408 15.900379 BFGS: 71 16:52:53 -568.919352 15.721731 BFGS: 72 16:52:53 -570.607771 15.526558 BFGS: 73 16:52:54 -572.307493 15.332895 BFGS: 74 16:52:54 -574.032547 15.127304 BFGS: 75 16:52:54 -575.797398 14.913275 BFGS: 76 16:52:54 -577.619308 14.691350 BFGS: 77 16:52:54 -579.517401 14.467401 BFGS: 78 16:52:54 -581.512465 14.241733 BFGS: 79 16:52:55 -583.628459 14.002743 BFGS: 80 16:52:55 -585.904040 13.749694 BFGS: 81 16:52:55 -588.386027 13.495983 BFGS: 82 16:52:55 -591.001896 13.247540 BFGS: 83 16:52:55 -593.660394 13.014688 BFGS: 84 16:52:55 -596.390897 12.801722 BFGS: 85 16:52:55 -599.199643 12.616494 BFGS: 86 16:52:55 -602.111601 12.464788 BFGS: 87 16:52:55 -605.169447 12.338747 BFGS: 88 16:52:55 -608.422034 12.714713 BFGS: 89 16:52:55 -611.962171 13.322789 BFGS: 90 16:52:55 -615.839081 14.003063 BFGS: 91 16:52:55 -620.107631 14.754252 BFGS: 92 16:52:55 -624.787774 15.581694 BFGS: 93 16:52:55 -629.890278 16.440609 BFGS: 94 16:52:55 -635.481432 17.567529 BFGS: 95 16:52:55 -641.615303 19.091133 BFGS: 96 16:52:55 -648.412405 20.240858 BFGS: 97 16:52:55 -655.798008 19.682298 BFGS: 98 16:52:55 -661.302789 18.568680 BFGS: 99 16:52:55 -665.379958 18.757805 BFGS: 100 16:52:55 -669.087626 19.139910 BFGS: 101 16:52:55 -672.717587 19.561136 BFGS: 102 16:52:55 -676.379237 19.954736 BFGS: 103 16:52:56 -680.130445 20.303044 BFGS: 104 16:52:56 -683.474739 20.543461 BFGS: 105 16:52:56 -686.218920 20.644224 BFGS: 106 16:52:56 -688.267679 20.660862 BFGS: 107 16:52:56 -689.943402 20.760035 BFGS: 108 16:52:56 -691.546001 20.893047 BFGS: 109 16:52:57 -693.122582 21.048229 BFGS: 110 16:52:57 -694.725612 21.208203 BFGS: 111 16:52:57 -696.348198 21.371310 BFGS: 112 16:52:57 -697.992075 21.527760 BFGS: 113 16:52:57 -699.649435 21.679767 BFGS: 114 16:52:57 -701.309746 21.852619 BFGS: 115 16:52:57 -703.016038 22.040986 BFGS: 116 16:52:57 -704.761509 22.263998 BFGS: 117 16:52:58 -706.573992 22.512222 BFGS: 118 16:52:58 -708.444260 22.788034 BFGS: 119 16:52:58 -710.374496 23.091392 BFGS: 120 16:52:58 -712.348917 23.408768 BFGS: 121 16:52:58 -714.380364 23.744660 BFGS: 122 16:52:58 -716.440053 24.104031 BFGS: 123 16:52:58 -718.559958 24.477393 BFGS: 124 16:52:59 -720.715958 24.856674 BFGS: 125 16:52:59 -722.907921 25.234189 BFGS: 126 16:52:59 -725.142012 25.616095 BFGS: 127 16:52:59 -727.413227 25.995574 BFGS: 128 16:52:59 -729.705565 26.374623 BFGS: 129 16:52:59 -732.021515 26.758851 BFGS: 130 16:52:59 -734.348808 27.138013 BFGS: 131 16:52:59 -736.900725 27.207518 BFGS: 132 16:52:59 -739.381928 27.430951 BFGS: 133 16:52:59 -741.901039 27.723448 BFGS: 134 16:52:59 -744.532540 28.011455 BFGS: 135 16:52:59 -747.302957 28.297420 BFGS: 136 16:52:59 -750.243822 28.587772 BFGS: 137 16:53:00 -753.378536 28.880548 BFGS: 138 16:53:00 -756.725928 29.198543 BFGS: 139 16:53:00 -760.307031 29.509465 BFGS: 140 16:53:00 -764.122699 29.829081 BFGS: 141 16:53:00 -768.171797 30.161281 BFGS: 142 16:53:00 -772.463966 30.499269 BFGS: 143 16:53:00 -777.003941 30.839889 BFGS: 144 16:53:00 -781.717495 31.194290 BFGS: 145 16:53:00 -786.617998 31.532219 BFGS: 146 16:53:00 -791.644992 31.869042 BFGS: 147 16:53:00 -796.490461 32.171713 BFGS: 148 16:53:00 -801.178970 32.443014 BFGS: 149 16:53:00 -805.750835 32.708415 BFGS: 150 16:53:01 -810.196344 32.935856 BFGS: 151 16:53:01 -814.549502 33.159227 BFGS: 152 16:53:01 -818.833577 33.350729 BFGS: 153 16:53:01 -823.048686 33.529108 BFGS: 154 16:53:01 -827.194442 33.685192 BFGS: 155 16:53:01 -831.279805 33.820978 BFGS: 156 16:53:01 -835.312580 33.931988 BFGS: 157 16:53:01 -839.285629 34.027270 BFGS: 158 16:53:01 -843.203394 34.107317 BFGS: 159 16:53:01 -847.071251 34.159744 BFGS: 160 16:53:01 -850.882254 34.194027 BFGS: 161 16:53:01 -854.618871 34.199891 BFGS: 162 16:53:01 -858.280216 34.185762 BFGS: 163 16:53:01 -861.861010 34.156120 BFGS: 164 16:53:01 -865.349653 34.091764 BFGS: 165 16:53:01 -868.790034 34.006066 BFGS: 166 16:53:02 -872.125525 33.899722 BFGS: 167 16:53:02 -875.393246 33.763055 BFGS: 168 16:53:02 -878.583773 33.661781 BFGS: 169 16:53:02 -881.686133 33.491206 BFGS: 170 16:53:02 -884.738402 33.293389 BFGS: 171 16:53:02 -887.740977 33.078268 BFGS: 172 16:53:02 -890.682242 32.842960 BFGS: 173 16:53:02 -893.574833 32.586304 BFGS: 174 16:53:02 -896.411705 32.336997 BFGS: 175 16:53:02 -899.193489 32.053245 BFGS: 176 16:53:02 -901.920638 31.763459 BFGS: 177 16:53:02 -904.618914 31.458405 BFGS: 178 16:53:02 -907.264444 31.144832 BFGS: 179 16:53:03 -909.883404 30.815434 BFGS: 180 16:53:03 -912.460455 30.483228 BFGS: 181 16:53:03 -915.025173 30.137645 BFGS: 182 16:53:03 -917.558315 29.793982 BFGS: 183 16:53:03 -920.085485 29.470534 BFGS: 184 16:53:03 -922.568079 29.118399 BFGS: 185 16:53:03 -925.052070 28.759476 BFGS: 186 16:53:03 -927.534891 28.398837 BFGS: 187 16:53:03 -930.025509 28.033674 BFGS: 188 16:53:03 -932.526798 27.672431 BFGS: 189 16:53:03 -935.035002 27.320072 BFGS: 190 16:53:03 -937.550177 26.973044 BFGS: 191 16:53:03 -940.076648 26.634473 BFGS: 192 16:53:03 -942.622078 26.311317 BFGS: 193 16:53:04 -945.168469 25.990039 BFGS: 194 16:53:04 -947.837884 25.652904 BFGS: 195 16:53:04 -950.709083 25.286572 BFGS: 196 16:53:04 -953.925155 24.866813 BFGS: 197 16:53:04 -957.556797 24.380896 BFGS: 198 16:53:04 -961.749363 23.795599 BFGS: 199 16:53:04 -966.486255 23.084583 BFGS: 200 16:53:04 -971.093975 22.391321 BFGS: 201 16:53:04 -975.317356 21.703724 BFGS: 202 16:53:04 -979.267973 21.054785 BFGS: 203 16:53:04 -982.959569 20.398917 BFGS: 204 16:53:04 -986.338427 19.818815 BFGS: 205 16:53:04 -989.480486 19.236624 BFGS: 206 16:53:04 -992.373101 18.872589 BFGS: 207 16:53:05 -995.081925 18.962157 BFGS: 208 16:53:05 -997.610914 19.120074 BFGS: 209 16:53:05 -1000.015182 19.247245 BFGS: 210 16:53:05 -1002.296918 19.367155 BFGS: 211 16:53:05 -1004.495507 19.468719 BFGS: 212 16:53:05 -1006.601619 19.559030 BFGS: 213 16:53:05 -1008.657609 19.639321 BFGS: 214 16:53:05 -1010.658706 19.707155 BFGS: 215 16:53:05 -1012.660281 19.772651 BFGS: 216 16:53:05 -1014.623283 19.821598 BFGS: 217 16:53:05 -1016.629992 19.865389 BFGS: 218 16:53:05 -1018.603435 19.889844 BFGS: 219 16:53:05 -1020.671820 19.930365 BFGS: 220 16:53:06 -1022.709363 19.930585 BFGS: 221 16:53:06 -1024.859889 19.935159 BFGS: 222 16:53:06 -1027.024274 19.906296 BFGS: 223 16:53:06 -1029.312743 19.879638 BFGS: 224 16:53:06 -1031.640338 19.815167 BFGS: 225 16:53:06 -1034.098326 19.737775 BFGS: 226 16:53:06 -1036.622099 19.636872 BFGS: 227 16:53:06 -1039.259095 19.493509 BFGS: 228 16:53:06 -1041.981317 19.303085 BFGS: 229 16:53:06 -1044.826346 19.062217 BFGS: 230 16:53:06 -1047.739580 18.763954 BFGS: 231 16:53:06 -1050.739261 18.381730 BFGS: 232 16:53:06 -1053.757897 17.949720 BFGS: 233 16:53:07 -1056.774759 17.360851 BFGS: 234 16:53:07 -1059.685102 16.932336 BFGS: 235 16:53:07 -1062.414457 15.942386 BFGS: 236 16:53:07 -1064.949785 15.557861 BFGS: 237 16:53:07 -1067.359089 15.791084 BFGS: 238 16:53:07 -1069.534149 16.810947 BFGS: 239 16:53:07 -1071.531779 17.633923 BFGS: 240 16:53:07 -1073.387333 18.179526 BFGS: 241 16:53:07 -1075.152392 18.538903 BFGS: 242 16:53:07 -1076.851477 18.703825 BFGS: 243 16:53:07 -1078.509564 18.745310 BFGS: 244 16:53:07 -1080.129108 18.648378 BFGS: 245 16:53:07 -1081.726851 18.471578 BFGS: 246 16:53:08 -1083.304789 18.193814 BFGS: 247 16:53:08 -1084.869880 17.866969 BFGS: 248 16:53:08 -1086.428043 17.454042 BFGS: 249 16:53:08 -1087.987548 17.029553 BFGS: 250 16:53:08 -1089.557765 16.527488 BFGS: 251 16:53:08 -1091.152455 16.026455 BFGS: 252 16:53:08 -1092.773505 15.467263 BFGS: 253 16:53:08 -1094.438011 14.915986 BFGS: 254 16:53:08 -1096.149097 14.583188 BFGS: 255 16:53:08 -1097.935900 15.314137 BFGS: 256 16:53:08 -1099.784095 16.029096 BFGS: 257 16:53:08 -1101.758539 16.918782 BFGS: 258 16:53:08 -1103.825751 17.739967 BFGS: 259 16:53:09 -1106.090933 18.914424 BFGS: 260 16:53:09 -1108.437273 19.894144 BFGS: 261 16:53:09 -1111.062387 21.770602 BFGS: 262 16:53:09 -1113.397483 22.951169 BFGS: 263 16:53:09 -1115.894963 26.095534 BFGS: 264 16:53:09 -1117.699470 27.383931 BFGS: 265 16:53:09 -1119.713170 31.057257 BFGS: 266 16:53:09 -1121.377295 32.295576 BFGS: 267 16:53:09 -1123.962418 35.187364 BFGS: 268 16:53:09 -1127.420165 35.126886 BFGS: 269 16:53:09 -1129.883298 34.816859 BFGS: 270 16:53:09 -1132.285218 33.666830 BFGS: 271 16:53:10 -1134.596177 32.491272 BFGS: 272 16:53:10 -1136.852104 31.161166 BFGS: 273 16:53:10 -1139.036637 29.797120 BFGS: 274 16:53:10 -1141.181536 28.387937 BFGS: 275 16:53:10 -1143.300159 26.918331 BFGS: 276 16:53:10 -1145.439344 26.395320 BFGS: 277 16:53:10 -1147.662888 27.027024 BFGS: 278 16:53:10 -1150.075968 27.806853 BFGS: 279 16:53:10 -1152.863265 28.794660 BFGS: 280 16:53:10 -1156.423278 30.101148 BFGS: 281 16:53:10 -1161.448845 31.860798 BFGS: 282 16:53:10 -1166.854647 34.064615 BFGS: 283 16:53:10 -1171.912789 35.135880 BFGS: 284 16:53:11 -1176.546783 35.540476 BFGS: 285 16:53:11 -1180.991811 35.725616 BFGS: 286 16:53:11 -1185.349726 36.016084 BFGS: 287 16:53:11 -1189.634614 35.913364 BFGS: 288 16:53:11 -1193.790396 35.263402 BFGS: 289 16:53:11 -1197.824561 34.038471 BFGS: 290 16:53:11 -1201.955199 32.533404 BFGS: 291 16:53:11 -1206.278978 31.275458 BFGS: 292 16:53:11 -1210.729941 30.418809 BFGS: 293 16:53:11 -1214.910438 29.412567 BFGS: 294 16:53:11 -1218.431301 28.694224 BFGS: 295 16:53:11 -1221.501246 28.294733 BFGS: 296 16:53:11 -1224.303593 27.952121 BFGS: 297 16:53:11 -1226.934005 27.618851 BFGS: 298 16:53:11 -1229.445466 27.263393 BFGS: 299 16:53:11 -1231.859741 26.869961 BFGS: 300 16:53:12 -1234.182977 26.423040 BFGS: 301 16:53:12 -1236.409805 25.916230 BFGS: 302 16:53:12 -1238.561179 25.330970 BFGS: 303 16:53:12 -1240.610964 24.675739 BFGS: 304 16:53:12 -1242.566715 23.935604 BFGS: 305 16:53:12 -1244.401753 23.123066 BFGS: 306 16:53:12 -1246.129987 22.226132 BFGS: 307 16:53:12 -1247.702287 21.269689 BFGS: 308 16:53:12 -1249.166187 20.199927 BFGS: 309 16:53:12 -1250.428323 19.101541 BFGS: 310 16:53:12 -1251.567884 17.786654 BFGS: 311 16:53:12 -1252.440117 16.535952 BFGS: 312 16:53:12 -1253.071549 14.878445 BFGS: 313 16:53:12 -1253.361884 14.575420 BFGS: 314 16:53:12 -1254.238300 13.671357 BFGS: 315 16:53:12 -1254.872667 13.438001 BFGS: 316 16:53:12 -1255.457452 13.238776 BFGS: 317 16:53:12 -1256.018613 13.089832 BFGS: 318 16:53:12 -1256.600849 12.937839 BFGS: 319 16:53:12 -1257.241497 12.791210 BFGS: 320 16:53:12 -1257.969756 12.647176 BFGS: 321 16:53:12 -1258.820741 12.506222 BFGS: 322 16:53:12 -1259.815963 12.375109 BFGS: 323 16:53:12 -1260.983601 12.848958 BFGS: 324 16:53:13 -1262.350300 14.224608 BFGS: 325 16:53:13 -1263.941510 15.558865 BFGS: 326 16:53:13 -1265.792246 16.835597 BFGS: 327 16:53:13 -1267.947984 18.028463 BFGS: 328 16:53:13 -1270.487793 19.065169 BFGS: 329 16:53:13 -1273.559778 19.722658 BFGS: 330 16:53:13 -1276.325979 19.294181 BFGS: 331 16:53:13 -1278.378513 17.644298 BFGS: 332 16:53:14 -1280.231560 15.090907 BFGS: 333 16:53:14 -1281.591527 12.816134 BFGS: 334 16:53:14 -1282.698204 11.061993 BFGS: 335 16:53:14 -1283.652805 11.011016 BFGS: 336 16:53:14 -1284.491402 11.822125 BFGS: 337 16:53:14 -1285.250503 12.518180 BFGS: 338 16:53:14 -1285.948751 13.042472 BFGS: 339 16:53:14 -1286.628700 13.395839 BFGS: 340 16:53:15 -1287.312601 13.503862 BFGS: 341 16:53:15 -1288.051640 13.345867 BFGS: 342 16:53:15 -1288.863563 12.807949 BFGS: 343 16:53:15 -1289.824552 11.831523 BFGS: 344 16:53:15 -1290.937062 10.205019 BFGS: 345 16:53:15 -1292.098361 8.179483 BFGS: 346 16:53:15 -1293.038195 6.369205 BFGS: 347 16:53:15 -1293.831581 4.873189 BFGS: 348 16:53:15 -1294.251076 3.251332 BFGS: 349 16:53:16 -1294.404998 2.585754 BFGS: 350 16:53:16 -1294.490748 2.438763 BFGS: 351 16:53:16 -1294.583109 1.861371 BFGS: 352 16:53:16 -1294.621754 1.676760 BFGS: 353 16:53:16 -1294.662349 2.324057 BFGS: 354 16:53:16 -1294.681815 2.596649 BFGS: 355 16:53:16 -1294.703235 2.787706 BFGS: 356 16:53:16 -1294.711770 2.745015 BFGS: 357 16:53:16 -1294.719156 2.557235 BFGS: 358 16:53:16 -1294.722210 2.490436 BFGS: 359 16:53:16 -1294.734640 2.073865 BFGS: 360 16:53:17 -1294.737856 2.011505 BFGS: 361 16:53:17 -1294.745624 1.930950 BFGS: 362 16:53:17 -1294.754289 1.888540 BFGS: 363 16:53:17 -1294.787060 1.741903 BFGS: 364 16:53:17 -1294.839266 1.459269 BFGS: 365 16:53:17 -1294.924811 1.229611 BFGS: 366 16:53:17 -1294.991383 0.768739 BFGS: 367 16:53:17 -1295.013328 0.285146 BFGS: 368 16:53:17 -1295.016248 0.129807 BFGS: 369 16:53:17 -1295.016495 0.123645 BFGS: 370 16:53:17 -1295.016566 0.127094 BFGS: 371 16:53:18 -1295.016599 0.129839 BFGS: 372 16:53:18 -1295.016613 0.129755 BFGS: 373 16:53:18 -1295.016620 0.129198 BFGS: 374 16:53:18 -1295.016622 0.128786 BFGS: 375 16:53:18 -1295.016628 0.127504 BFGS: 376 16:53:18 -1295.016633 0.126668 BFGS: 377 16:53:18 -1295.016654 0.123364 BFGS: 378 16:53:18 -1295.016699 0.117034 BFGS: 379 16:53:18 -1295.016810 0.101425 BFGS: 380 16:53:18 -1295.017021 0.105210 BFGS: 381 16:53:18 -1295.017338 0.084981 BFGS: 382 16:53:18 -1295.017610 0.042674 BFGS: 383 16:53:18 -1295.017691 0.018929 BFGS: 384 16:53:18 -1295.017706 0.002319 BFGS: 385 16:53:18 -1295.017706 0.000449 BFGS: 386 16:53:18 -1295.017706 0.000126 BFGS: 387 16:53:18 -1295.017706 0.000032 BFGS: 388 16:53:18 -1295.017706 0.000005 BFGS: 389 16:53:19 -1295.017706 0.000001 BFGS: 390 16:53:19 -1295.017706 0.000000 BFGS: 391 16:53:19 -1295.017706 0.000000 BFGS: 392 16:53:19 -1295.017706 0.000000 BFGS: 393 16:53:19 -1295.017706 0.000000 BFGS: 394 16:53:19 -1295.017706 0.000000 Minimization converged after 394 steps. Maximum force component: 8.565589154816252e-09 eV/Angstrom Maximum stress component: 7.926462446859446e-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 = [[0.12528294 0.6041112 0.24150826] [0.37471706 0.3958888 0.74150826] [0.87471706 0.1041112 0.25849174] [0.62528294 0.8958888 0.75849174] [0.87471706 0.3958888 0.75849174] [0.62528294 0.6041112 0.25849174] [0.12528294 0.8958888 0.74150826] [0.37471706 0.1041112 0.24150826] [0.87452423 0.38077692 0.22642156] [0.62547577 0.61922308 0.72642156] [0.12547577 0.88077692 0.27357844] [0.37452423 0.11922308 0.77357844] [0.12547577 0.61922308 0.77357844] [0.37452423 0.38077692 0.27357844] [0.87452423 0.11922308 0.72642156] [0.62547577 0.88077692 0.22642156] [0.11135957 0.33325169 0.40866561] [0.38864043 0.66674831 0.90866561] [0.88864043 0.83325169 0.09133439] [0.61135957 0.16674831 0.59133439] [0.88864043 0.66674831 0.59133439] [0.61135957 0.33325169 0.09133439] [0.11135957 0.16674831 0.90866561] [0.38864043 0.83325169 0.40866561] [0.86227934 0.66901956 0.90897895] [0.63772066 0.33098044 0.40897895] [0.13772066 0.16901956 0.59102105] [0.36227934 0.83098044 0.09102105] [0.13772066 0.33098044 0.09102105] [0.36227934 0.66901956 0.59102105] [0.86227934 0.83098044 0.40897895] [0.63772066 0.16901956 0.90897895]] cellpar = Cell([[4.749633076146768, 3.8220882457308735e-34, 0.0], [5.139587652701775e-34, 6.89315775135198, 0.0], [0.0, 0.0, 4.298562576895416]]) forces = [[ 5.41027113e-09 -8.56558915e-09 -2.27199451e-09] [-5.41027113e-09 8.56558915e-09 -2.27199451e-09] [-5.41027113e-09 -8.56558915e-09 2.27199451e-09] [ 5.41027113e-09 8.56558915e-09 2.27199451e-09] [-5.41027113e-09 8.56558915e-09 2.27199451e-09] [ 5.41027113e-09 -8.56558915e-09 2.27199451e-09] [ 5.41027113e-09 8.56558915e-09 -2.27199451e-09] [-5.41027113e-09 -8.56558915e-09 -2.27199451e-09] [ 2.03956790e-09 6.75089752e-09 3.57365071e-09] [-2.03956790e-09 -6.75089752e-09 3.57365071e-09] [-2.03956790e-09 6.75089752e-09 -3.57365071e-09] [ 2.03956790e-09 -6.75089752e-09 -3.57365071e-09] [-2.03956790e-09 -6.75089752e-09 -3.57365071e-09] [ 2.03956790e-09 6.75089752e-09 -3.57365071e-09] [ 2.03956790e-09 -6.75089752e-09 3.57365071e-09] [-2.03956790e-09 6.75089752e-09 3.57365071e-09] [-2.59239730e-09 1.54450844e-09 -3.33986494e-09] [ 2.59239730e-09 -1.54450844e-09 -3.33986494e-09] [ 2.59239730e-09 1.54450844e-09 3.33986494e-09] [-2.59239730e-09 -1.54450844e-09 3.33986494e-09] [ 2.59239730e-09 -1.54450844e-09 3.33986494e-09] [-2.59239730e-09 1.54450844e-09 3.33986494e-09] [-2.59239730e-09 -1.54450844e-09 -3.33986494e-09] [ 2.59239730e-09 1.54450844e-09 -3.33986494e-09] [-4.08175375e-09 4.59509252e-09 2.46599805e-09] [ 4.08175375e-09 -4.59509252e-09 2.46599805e-09] [ 4.08175375e-09 4.59509252e-09 -2.46599805e-09] [-4.08175375e-09 -4.59509252e-09 -2.46599805e-09] [ 4.08175375e-09 -4.59509252e-09 -2.46599805e-09] [-4.08175375e-09 4.59509252e-09 -2.46599805e-09] [-4.08175375e-09 -4.59509252e-09 2.46599805e-09] [ 4.08175375e-09 4.59509252e-09 2.46599805e-09]] stress = [-6.83529321e-10 -7.92646245e-10 1.34100561e-10 0.00000000e+00 0.00000000e+00 2.40947351e-32] energy per atom = -40.469303320854564 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0