element(s): ['N'] AFLOW prototype label: A_hR16_167_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.142266', '1.350768', '0.040610934', '0.22669274', '0.058986122', '0.54148134'] Parameter values for parameter set 1: ['9.8145673', '1.3690471', '0.95856322', '0.93964842', '0.77302193', '0.45675368'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.04061093] [0.95097267 0.73423873 0.27572007]] spacegroup = 167 cell = [[10.1423, 0, 0], [-5.07115, 8.7834894528029, 0], [0, 0, 13.6998]] ========================================= Step Time Energy fmax BFGS: 0 15:50:56 2326.883864 1508.3544 BFGS: 1 15:50:56 330.268415 391.5322 BFGS: 2 15:50:56 252.736722 397.5866 BFGS: 3 15:50:57 185.024001 323.2055 BFGS: 4 15:50:57 132.239925 289.6938 BFGS: 5 15:50:57 86.888600 259.9154 BFGS: 6 15:50:57 15.967882 213.2108 BFGS: 7 15:50:57 -36.052137 179.1819 BFGS: 8 15:50:57 -76.994443 151.9068 BFGS: 9 15:50:57 -109.323887 129.8035 BFGS: 10 15:50:57 -135.713631 111.1986 BFGS: 11 15:50:57 -157.637411 95.1912 BFGS: 12 15:50:57 -176.055564 81.1957 BFGS: 13 15:50:57 -191.622817 68.8104 BFGS: 14 15:50:57 -204.804508 57.7459 BFGS: 15 15:50:57 -215.940637 47.7839 BFGS: 16 15:50:57 -225.283274 38.7532 BFGS: 17 15:50:57 -233.018596 30.5128 BFGS: 18 15:50:57 -239.278520 22.9370 BFGS: 19 15:50:57 -244.142266 15.8969 BFGS: 20 15:50:57 -247.619138 9.2162 BFGS: 21 15:50:57 -249.546172 2.4561 BFGS: 22 15:50:57 -249.725546 0.8599 BFGS: 23 15:50:57 -249.781926 1.0901 BFGS: 24 15:50:57 -249.891138 1.3429 BFGS: 25 15:50:57 -249.999633 1.4902 BFGS: 26 15:50:57 -250.112294 1.5911 BFGS: 27 15:50:57 -250.228763 1.8228 BFGS: 28 15:50:57 -250.348262 2.0396 BFGS: 29 15:50:57 -250.470131 2.2295 BFGS: 30 15:50:57 -250.593841 2.4009 BFGS: 31 15:50:57 -250.718937 2.5595 BFGS: 32 15:50:58 -250.844949 2.7099 BFGS: 33 15:50:58 -250.970839 2.8587 BFGS: 34 15:50:58 -251.096658 3.0056 BFGS: 35 15:50:58 -251.222447 3.1508 BFGS: 36 15:50:58 -251.348246 3.2941 BFGS: 37 15:50:58 -251.474091 3.4355 BFGS: 38 15:50:58 -251.600021 3.5751 BFGS: 39 15:50:58 -251.726074 3.7129 BFGS: 40 15:50:58 -251.852288 3.8488 BFGS: 41 15:50:58 -251.978701 3.9828 BFGS: 42 15:50:58 -252.105352 4.1151 BFGS: 43 15:50:58 -252.232281 4.2455 BFGS: 44 15:50:58 -252.359526 4.3740 BFGS: 45 15:50:58 -252.487127 4.5008 BFGS: 46 15:50:58 -252.615124 4.6258 BFGS: 47 15:50:58 -252.743557 4.7490 BFGS: 48 15:50:58 -252.872466 4.8704 BFGS: 49 15:50:58 -253.001893 4.9901 BFGS: 50 15:50:58 -253.131878 5.1080 BFGS: 51 15:50:58 -253.262463 5.2242 BFGS: 52 15:50:58 -253.393689 5.3386 BFGS: 53 15:50:58 -253.525600 5.4514 BFGS: 54 15:50:58 -253.658236 5.5624 BFGS: 55 15:50:58 -253.791642 5.6718 BFGS: 56 15:50:58 -253.925860 5.7795 BFGS: 57 15:50:58 -254.060933 5.8855 BFGS: 58 15:50:59 -254.196905 5.9899 BFGS: 59 15:50:59 -254.333821 6.0927 BFGS: 60 15:50:59 -254.472037 6.2036 BFGS: 61 15:50:59 -254.612113 6.3025 BFGS: 62 15:50:59 -254.753246 6.3997 BFGS: 63 15:50:59 -254.895481 6.4954 BFGS: 64 15:50:59 -255.038864 6.5896 BFGS: 65 15:50:59 -255.183441 6.6822 BFGS: 66 15:50:59 -255.329258 6.7733 BFGS: 67 15:50:59 -255.476362 6.8630 BFGS: 68 15:50:59 -255.624800 6.9512 BFGS: 69 15:50:59 -255.774620 7.0379 BFGS: 70 15:50:59 -255.925870 7.1231 BFGS: 71 15:50:59 -256.078599 7.2069 BFGS: 72 15:50:59 -256.232856 7.2894 BFGS: 73 15:50:59 -256.388693 7.3704 BFGS: 74 15:50:59 -256.548188 7.4574 BFGS: 75 15:50:59 -256.710209 7.5357 BFGS: 76 15:50:59 -256.873993 7.6128 BFGS: 77 15:50:59 -257.039598 7.6885 BFGS: 78 15:50:59 -257.207083 7.7629 BFGS: 79 15:50:59 -257.376508 7.8360 BFGS: 80 15:51:00 -257.547935 7.9079 BFGS: 81 15:51:00 -257.721427 7.9786 BFGS: 82 15:51:00 -257.897050 8.0480 BFGS: 83 15:51:00 -258.074868 8.1162 BFGS: 84 15:51:00 -258.254952 8.1832 BFGS: 85 15:51:00 -258.437371 8.2491 BFGS: 86 15:51:00 -258.622200 8.3138 BFGS: 87 15:51:00 -258.809514 8.3774 BFGS: 88 15:51:00 -258.999392 8.4398 BFGS: 89 15:51:00 -259.191916 8.5011 BFGS: 90 15:51:00 -259.387172 8.5614 BFGS: 91 15:51:00 -259.585250 8.6206 BFGS: 92 15:51:00 -259.786245 8.6788 BFGS: 93 15:51:01 -259.990255 8.7359 BFGS: 94 15:51:01 -260.197384 8.7920 BFGS: 95 15:51:01 -260.407744 8.8472 BFGS: 96 15:51:01 -260.621452 8.9014 BFGS: 97 15:51:01 -260.838632 8.9546 BFGS: 98 15:51:01 -261.059665 9.0070 BFGS: 99 15:51:01 -261.284876 9.0585 BFGS: 100 15:51:01 -261.514003 9.1091 BFGS: 101 15:51:01 -261.747208 9.1588 BFGS: 102 15:51:02 -261.984670 9.2078 BFGS: 103 15:51:02 -262.226580 9.2559 BFGS: 104 15:51:02 -262.473147 9.3033 BFGS: 105 15:51:02 -262.724599 9.3499 BFGS: 106 15:51:02 -262.981183 9.3958 BFGS: 107 15:51:02 -263.243172 9.4411 BFGS: 108 15:51:02 -263.510867 9.4856 BFGS: 109 15:51:02 -263.784599 9.5296 BFGS: 110 15:51:02 -264.064737 9.5730 BFGS: 111 15:51:03 -264.351690 9.6158 BFGS: 112 15:51:03 -264.645917 9.6582 BFGS: 113 15:51:03 -264.947933 9.7001 BFGS: 114 15:51:03 -265.258320 9.7415 BFGS: 115 15:51:03 -265.577735 9.7826 BFGS: 116 15:51:03 -265.906928 9.8234 BFGS: 117 15:51:03 -266.246756 9.8640 BFGS: 118 15:51:03 -266.598206 9.9044 BFGS: 119 15:51:03 -266.962418 9.9446 BFGS: 120 15:51:03 -267.340717 9.9849 BFGS: 121 15:51:03 -267.734652 10.0252 BFGS: 122 15:51:03 -268.146047 10.0657 BFGS: 123 15:51:03 -268.577058 10.1064 BFGS: 124 15:51:03 -269.030256 10.1476 BFGS: 125 15:51:03 -269.508722 10.1893 BFGS: 126 15:51:03 -270.016179 10.2318 BFGS: 127 15:51:03 -270.557152 10.2751 BFGS: 128 15:51:03 -271.137183 10.3196 BFGS: 129 15:51:03 -271.763113 10.3656 BFGS: 130 15:51:04 -272.443439 10.4132 BFGS: 131 15:51:04 -273.190280 10.4571 BFGS: 132 15:51:04 -274.016071 10.5090 BFGS: 133 15:51:04 -274.936551 10.5639 BFGS: 134 15:51:04 -275.973172 10.6225 BFGS: 135 15:51:04 -277.153542 10.6857 BFGS: 136 15:51:04 -278.513446 10.7546 BFGS: 137 15:51:04 -280.099608 10.8308 BFGS: 138 15:51:04 -281.972236 10.9163 BFGS: 139 15:51:04 -284.211730 11.0143 BFGS: 140 15:51:04 -286.930898 11.1212 BFGS: 141 15:51:04 -290.316064 11.2634 BFGS: 142 15:51:05 -294.529423 11.4423 BFGS: 143 15:51:05 -299.838176 11.6774 BFGS: 144 15:51:05 -306.601360 12.0000 BFGS: 145 15:51:05 -315.271204 12.4550 BFGS: 146 15:51:05 -325.678601 13.0783 BFGS: 147 15:51:05 -338.169022 13.9259 BFGS: 148 15:51:05 -353.163091 15.0691 BFGS: 149 15:51:05 -371.115553 16.5631 BFGS: 150 15:51:05 -392.486738 18.4425 BFGS: 151 15:51:05 -417.676745 20.6644 BFGS: 152 15:51:05 -446.870010 23.0368 BFGS: 153 15:51:05 -479.752609 25.0979 BFGS: 154 15:51:05 -514.996034 25.9475 BFGS: 155 15:51:05 -549.218192 24.2689 BFGS: 156 15:51:05 -575.103661 21.2617 BFGS: 157 15:51:05 -579.827517 22.8000 BFGS: 158 15:51:05 -581.558342 23.2817 BFGS: 159 15:51:05 -583.137920 23.6543 BFGS: 160 15:51:05 -584.699566 24.0285 BFGS: 161 15:51:05 -586.284486 24.4643 BFGS: 162 15:51:05 -587.946790 25.1117 BFGS: 163 15:51:05 -589.890031 27.1184 BFGS: 164 15:51:05 -591.671050 26.8641 BFGS: 165 15:51:05 -593.453151 26.6324 BFGS: 166 15:51:06 -595.239659 26.4250 BFGS: 167 15:51:06 -597.034444 26.2424 BFGS: 168 15:51:06 -598.841700 26.0843 BFGS: 169 15:51:06 -600.665806 25.9501 BFGS: 170 15:51:06 -602.511233 25.8389 BFGS: 171 15:51:06 -604.382475 25.7498 BFGS: 172 15:51:06 -606.284008 25.6818 BFGS: 173 15:51:06 -608.220257 25.6340 BFGS: 174 15:51:06 -610.195581 25.6055 BFGS: 175 15:51:06 -612.214268 25.5954 BFGS: 176 15:51:06 -614.280540 25.6029 BFGS: 177 15:51:06 -616.398566 25.6274 BFGS: 178 15:51:06 -618.572473 25.6682 BFGS: 179 15:51:06 -620.806372 25.7247 BFGS: 180 15:51:06 -623.104376 25.7965 BFGS: 181 15:51:06 -625.470626 25.8832 BFGS: 182 15:51:06 -627.909312 25.9844 BFGS: 183 15:51:06 -630.424698 26.1000 BFGS: 184 15:51:06 -633.021147 26.2297 BFGS: 185 15:51:06 -635.706741 26.3786 BFGS: 186 15:51:06 -638.478608 26.5363 BFGS: 187 15:51:06 -641.348279 26.7085 BFGS: 188 15:51:06 -644.319617 26.8951 BFGS: 189 15:51:06 -647.397129 27.0962 BFGS: 190 15:51:06 -650.585866 27.3123 BFGS: 191 15:51:06 -653.891341 27.5434 BFGS: 192 15:51:06 -657.319495 27.7902 BFGS: 193 15:51:06 -660.876684 28.0530 BFGS: 194 15:51:06 -664.569690 28.3323 BFGS: 195 15:51:06 -668.405740 28.6288 BFGS: 196 15:51:07 -672.392541 28.9430 BFGS: 197 15:51:07 -676.538320 29.2756 BFGS: 198 15:51:07 -680.851865 29.6274 BFGS: 199 15:51:07 -685.342577 29.9991 BFGS: 200 15:51:07 -690.020519 30.3914 BFGS: 201 15:51:07 -694.896469 30.8053 BFGS: 202 15:51:07 -699.981974 31.2414 BFGS: 203 15:51:07 -705.289407 31.7005 BFGS: 204 15:51:07 -710.832017 32.1835 BFGS: 205 15:51:07 -716.623981 32.6910 BFGS: 206 15:51:07 -722.680448 33.2236 BFGS: 207 15:51:07 -729.017569 33.7818 BFGS: 208 15:51:07 -735.652520 34.3659 BFGS: 209 15:51:07 -742.603493 34.9761 BFGS: 210 15:51:07 -749.889658 35.6120 BFGS: 211 15:51:07 -757.531081 36.2732 BFGS: 212 15:51:07 -765.549291 36.9644 BFGS: 213 15:51:07 -773.967700 37.6720 BFGS: 214 15:51:07 -782.806338 38.3993 BFGS: 215 15:51:07 -792.085169 39.1424 BFGS: 216 15:51:07 -801.824435 39.8964 BFGS: 217 15:51:07 -812.042300 40.6547 BFGS: 218 15:51:07 -822.753650 41.4086 BFGS: 219 15:51:07 -833.968337 42.1470 BFGS: 220 15:51:07 -845.688859 42.8562 BFGS: 221 15:51:07 -857.907237 43.5188 BFGS: 222 15:51:08 -870.600799 44.1138 BFGS: 223 15:51:08 -883.726183 44.6162 BFGS: 224 15:51:08 -897.210109 44.9970 BFGS: 225 15:51:08 -910.932859 45.2245 BFGS: 226 15:51:08 -924.691547 45.2684 BFGS: 227 15:51:08 -938.086629 45.1104 BFGS: 228 15:51:08 -950.658599 44.7651 BFGS: 229 15:51:08 -962.262708 44.2616 BFGS: 230 15:51:08 -972.831532 43.6391 BFGS: 231 15:51:08 -982.376195 42.9390 BFGS: 232 15:51:08 -990.966944 42.1985 BFGS: 233 15:51:08 -998.707803 41.4470 BFGS: 234 15:51:08 -1005.714554 40.7056 BFGS: 235 15:51:08 -1012.099800 39.9874 BFGS: 236 15:51:08 -1017.964906 39.3000 BFGS: 237 15:51:08 -1023.396918 38.6467 BFGS: 238 15:51:08 -1028.468443 38.0282 BFGS: 239 15:51:08 -1033.238992 37.4435 BFGS: 240 15:51:08 -1037.756855 36.8908 BFGS: 241 15:51:08 -1042.061021 36.3677 BFGS: 242 15:51:08 -1046.182911 35.8719 BFGS: 243 15:51:08 -1050.147857 35.4008 BFGS: 244 15:51:08 -1053.976315 34.9522 BFGS: 245 15:51:09 -1057.684839 34.5239 BFGS: 246 15:51:09 -1061.286865 34.1139 BFGS: 247 15:51:09 -1064.793326 33.7202 BFGS: 248 15:51:09 -1068.213140 33.3412 BFGS: 249 15:51:09 -1071.553594 32.9754 BFGS: 250 15:51:09 -1074.820649 32.6211 BFGS: 251 15:51:09 -1078.019183 32.2771 BFGS: 252 15:51:09 -1081.153177 31.9421 BFGS: 253 15:51:09 -1084.225874 31.6149 BFGS: 254 15:51:09 -1087.239898 31.2943 BFGS: 255 15:51:09 -1090.197356 30.9794 BFGS: 256 15:51:09 -1093.099918 30.6690 BFGS: 257 15:51:09 -1095.948887 30.3622 BFGS: 258 15:51:09 -1098.745252 30.0581 BFGS: 259 15:51:09 -1101.489845 29.7560 BFGS: 260 15:51:09 -1104.181320 29.4563 BFGS: 261 15:51:09 -1106.821968 29.1570 BFGS: 262 15:51:09 -1109.411938 28.8573 BFGS: 263 15:51:09 -1111.951257 28.5565 BFGS: 264 15:51:09 -1114.439851 28.2540 BFGS: 265 15:51:09 -1116.872172 27.9501 BFGS: 266 15:51:09 -1119.247921 27.6443 BFGS: 267 15:51:09 -1121.567745 27.3361 BFGS: 268 15:51:09 -1123.832217 27.0252 BFGS: 269 15:51:09 -1126.041864 26.7112 BFGS: 270 15:51:10 -1128.197183 26.3939 BFGS: 271 15:51:10 -1130.298661 26.0729 BFGS: 272 15:51:10 -1132.346800 25.7482 BFGS: 273 15:51:10 -1134.342125 25.4196 BFGS: 274 15:51:10 -1136.285204 25.0872 BFGS: 275 15:51:10 -1138.176662 24.7509 BFGS: 276 15:51:10 -1140.017189 24.4109 BFGS: 277 15:51:10 -1141.807556 24.0671 BFGS: 278 15:51:10 -1143.548620 23.7200 BFGS: 279 15:51:10 -1145.241333 23.3696 BFGS: 280 15:51:10 -1146.886746 23.0162 BFGS: 281 15:51:10 -1148.486012 22.6603 BFGS: 282 15:51:10 -1150.041923 22.2939 BFGS: 283 15:51:10 -1151.549552 21.9379 BFGS: 284 15:51:10 -1153.015581 21.5803 BFGS: 285 15:51:10 -1154.441535 21.2217 BFGS: 286 15:51:10 -1155.831559 20.8577 BFGS: 287 15:51:10 -1157.180316 20.5024 BFGS: 288 15:51:10 -1158.497170 20.1493 BFGS: 289 15:51:10 -1159.776939 19.7987 BFGS: 290 15:51:10 -1161.026022 19.4492 BFGS: 291 15:51:10 -1162.246239 19.1013 BFGS: 292 15:51:10 -1163.439422 18.7555 BFGS: 293 15:51:11 -1164.608648 18.4161 BFGS: 294 15:51:11 -1165.754669 18.0886 BFGS: 295 15:51:11 -1166.878955 17.7658 BFGS: 296 15:51:11 -1167.980918 17.4306 BFGS: 297 15:51:11 -1169.063225 17.1141 BFGS: 298 15:51:11 -1170.129821 16.8013 BFGS: 299 15:51:11 -1171.182157 16.4925 BFGS: 300 15:51:11 -1172.221611 16.1877 BFGS: 301 15:51:11 -1173.249475 15.8874 BFGS: 302 15:51:11 -1174.266959 15.5915 BFGS: 303 15:51:11 -1175.276648 15.3005 BFGS: 304 15:51:11 -1176.276776 15.0172 BFGS: 305 15:51:11 -1177.269759 14.7384 BFGS: 306 15:51:11 -1178.258459 14.4643 BFGS: 307 15:51:11 -1179.236936 14.2007 BFGS: 308 15:51:11 -1180.210823 14.6501 BFGS: 309 15:51:11 -1181.180649 15.3327 BFGS: 310 15:51:11 -1182.146864 15.9911 BFGS: 311 15:51:11 -1183.109838 16.6243 BFGS: 312 15:51:11 -1184.070400 17.2224 BFGS: 313 15:51:11 -1185.026753 17.8020 BFGS: 314 15:51:11 -1185.983439 18.3527 BFGS: 315 15:51:11 -1186.933889 18.8741 BFGS: 316 15:51:11 -1187.881979 19.3639 BFGS: 317 15:51:11 -1188.827605 19.8202 BFGS: 318 15:51:11 -1189.770585 20.2413 BFGS: 319 15:51:11 -1190.710656 20.6251 BFGS: 320 15:51:12 -1191.647472 20.9693 BFGS: 321 15:51:12 -1192.580595 21.2713 BFGS: 322 15:51:12 -1193.509492 21.5284 BFGS: 323 15:51:12 -1194.433528 21.7375 BFGS: 324 15:51:12 -1195.351955 21.8950 BFGS: 325 15:51:12 -1196.263906 21.9970 BFGS: 326 15:51:12 -1197.168377 22.0391 BFGS: 327 15:51:12 -1198.064217 22.0163 BFGS: 328 15:51:12 -1198.949487 21.9228 BFGS: 329 15:51:12 -1199.821501 21.7525 BFGS: 330 15:51:12 -1200.678494 21.4982 BFGS: 331 15:51:12 -1201.519725 21.1518 BFGS: 332 15:51:12 -1202.340610 20.6957 BFGS: 333 15:51:12 -1203.138860 20.1521 BFGS: 334 15:51:12 -1203.909541 19.4897 BFGS: 335 15:51:12 -1204.652785 18.6867 BFGS: 336 15:51:12 -1205.367146 17.7119 BFGS: 337 15:51:12 -1206.040478 16.5961 BFGS: 338 15:51:12 -1206.671737 15.2743 BFGS: 339 15:51:12 -1207.254180 13.7029 BFGS: 340 15:51:12 -1207.787002 11.8028 BFGS: 341 15:51:12 -1208.250661 9.5875 BFGS: 342 15:51:12 -1208.639714 9.9981 BFGS: 343 15:51:12 -1208.925025 10.1337 BFGS: 344 15:51:12 -1209.063378 9.5060 BFGS: 345 15:51:13 -1209.304681 7.9412 BFGS: 346 15:51:13 -1209.452170 6.5215 BFGS: 347 15:51:13 -1209.536089 5.1654 BFGS: 348 15:51:13 -1209.570268 4.2149 BFGS: 349 15:51:13 -1209.596902 3.6348 BFGS: 350 15:51:13 -1209.663927 3.1544 BFGS: 351 15:51:13 -1209.801217 3.0399 BFGS: 352 15:51:13 -1210.008185 2.7444 BFGS: 353 15:51:13 -1210.314374 2.1378 BFGS: 354 15:51:13 -1210.528627 1.6817 BFGS: 355 15:51:13 -1210.679631 1.6521 BFGS: 356 15:51:13 -1210.799235 2.1215 BFGS: 357 15:51:14 -1210.898547 2.5760 BFGS: 358 15:51:14 -1210.985044 2.9929 BFGS: 359 15:51:14 -1211.065677 3.3696 BFGS: 360 15:51:14 -1211.146467 3.7080 BFGS: 361 15:51:14 -1211.231595 4.0114 BFGS: 362 15:51:14 -1211.323283 4.2841 BFGS: 363 15:51:14 -1211.424884 4.5201 BFGS: 364 15:51:14 -1211.528657 4.7700 BFGS: 365 15:51:14 -1211.637901 4.9926 BFGS: 366 15:51:14 -1211.752330 5.2534 BFGS: 367 15:51:14 -1211.871688 5.5102 BFGS: 368 15:51:14 -1211.995703 5.7520 BFGS: 369 15:51:14 -1212.124093 5.9806 BFGS: 370 15:51:14 -1212.256570 6.1977 BFGS: 371 15:51:14 -1212.392858 6.4048 BFGS: 372 15:51:14 -1212.532694 6.6032 BFGS: 373 15:51:15 -1212.675835 6.7939 BFGS: 374 15:51:15 -1212.822054 6.9781 BFGS: 375 15:51:15 -1212.971146 7.1565 BFGS: 376 15:51:15 -1213.122923 7.3299 BFGS: 377 15:51:15 -1213.277212 7.4989 BFGS: 378 15:51:15 -1213.433856 7.6641 BFGS: 379 15:51:15 -1213.592714 7.8260 BFGS: 380 15:51:15 -1213.753654 7.9851 BFGS: 381 15:51:15 -1213.916556 8.1417 BFGS: 382 15:51:15 -1214.081313 8.2962 BFGS: 383 15:51:15 -1214.247823 8.4489 BFGS: 384 15:51:15 -1214.415994 8.6001 BFGS: 385 15:51:15 -1214.585741 8.7501 BFGS: 386 15:51:15 -1214.756986 8.8990 BFGS: 387 15:51:16 -1214.929655 9.0472 BFGS: 388 15:51:16 -1215.103683 9.1947 BFGS: 389 15:51:16 -1215.279007 9.3417 BFGS: 390 15:51:16 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-1357.714280 198.1328 BFGS: 689 15:52:00 -1359.441149 200.2069 BFGS: 690 15:52:01 -1361.217265 202.2727 BFGS: 691 15:52:01 -1363.031269 204.3941 BFGS: 692 15:52:02 -1364.900662 206.4890 BFGS: 693 15:52:02 -1366.824360 208.6448 BFGS: 694 15:52:03 -1368.789670 210.7592 BFGS: 695 15:52:03 -1370.809196 212.9712 BFGS: 696 15:52:03 -1372.879428 215.1201 BFGS: 697 15:52:03 -1375.004255 217.3983 BFGS: 698 15:52:04 -1377.184318 219.5967 BFGS: 699 15:52:04 -1379.426629 221.9315 BFGS: 700 15:52:05 -1381.729245 224.1539 BFGS: 701 15:52:05 -1384.092838 226.5337 BFGS: 702 15:52:06 -1386.522141 228.7904 BFGS: 703 15:52:06 -1389.027245 231.2382 BFGS: 704 15:52:06 -1391.597599 233.4778 BFGS: 705 15:52:07 -1394.253146 236.0081 BFGS: 706 15:52:07 -1396.964883 238.2782 BFGS: 707 15:52:07 -1399.779279 240.8485 BFGS: 708 15:52:08 -1402.660427 243.0962 BFGS: 709 15:52:08 -1405.627635 245.6733 BFGS: 710 15:52:08 -1408.663135 248.0513 BFGS: 711 15:52:08 -1411.809407 250.6570 BFGS: 712 15:52:09 -1415.029404 253.0713 BFGS: 713 15:52:09 -1418.368046 255.7065 BFGS: 714 15:52:09 -1421.785996 258.1522 BFGS: 715 15:52:10 -1425.331612 260.8177 BFGS: 716 15:52:10 -1428.965736 263.2852 BFGS: 717 15:52:10 -1432.727500 265.9511 BFGS: 718 15:52:11 -1436.584218 268.4661 BFGS: 719 15:52:11 -1440.582897 271.1573 BFGS: 720 15:52:11 -1444.680560 273.6770 BFGS: 721 15:52:12 -1448.923985 276.4000 BFGS: 722 15:52:12 -1453.282231 278.9625 BFGS: 723 15:52:12 -1457.814090 281.6981 BFGS: 724 15:52:13 -1462.433493 284.2060 BFGS: 725 15:52:14 -1467.258546 287.0638 BFGS: 726 15:52:14 -1472.182047 289.5438 BFGS: 727 15:52:15 -1477.344834 292.4374 BFGS: 728 15:52:15 -1482.594584 294.8325 BFGS: 729 15:52:16 -1488.115439 297.8061 BFGS: 730 15:52:16 -1493.711825 300.1828 BFGS: 731 15:52:17 -1499.634687 303.1385 BFGS: 732 15:52:17 -1505.630853 305.4988 BFGS: 733 15:52:17 -1511.985036 308.4231 BFGS: 734 15:52:18 -1518.421867 310.7790 BFGS: 735 15:52:18 -1525.237830 313.6130 BFGS: 736 15:52:18 -1532.177275 316.0061 BFGS: 737 15:52:18 -1539.510118 318.6709 BFGS: 738 15:52:18 -1546.994537 321.1242 BFGS: 739 15:52:18 -1554.903161 323.6223 BFGS: 740 15:52:18 -1563.023266 326.1612 BFGS: 741 15:52:19 -1571.568694 328.3971 BFGS: 742 15:52:19 -1580.403703 330.9244 BFGS: 743 15:52:19 -1589.649644 332.9621 BFGS: 744 15:52:19 -1599.328171 335.4417 BFGS: 745 15:52:20 -1609.406584 337.2924 BFGS: 746 15:52:20 -1620.043459 339.6241 BFGS: 747 15:52:20 -1631.077934 341.2257 BFGS: 748 15:52:21 -1642.788446 343.3337 BFGS: 749 15:52:21 -1654.954104 344.7291 BFGS: 750 15:52:21 -1667.908678 346.4664 BFGS: 751 15:52:22 -1681.392185 347.6233 BFGS: 752 15:52:22 -1695.824582 349.0420 BFGS: 753 15:52:23 -1710.898171 349.8435 BFGS: 754 15:52:23 -1727.041976 350.8389 BFGS: 755 15:52:24 -1744.013735 351.1096 BFGS: 756 15:52:25 -1762.256566 351.5426 BFGS: 757 15:52:25 -1781.496296 351.3143 BFGS: 758 15:52:26 -1802.202167 351.0379 BFGS: 759 15:52:26 -1824.231610 350.0913 BFGS: 760 15:52:27 -1848.089223 348.9198 BFGS: 761 15:52:28 -1873.607159 347.0213 BFGS: 762 15:52:28 -1901.372405 344.7132 BFGS: 763 15:52:29 -1931.318098 341.5562 BFGS: 764 15:52:29 -1964.239678 337.8058 BFGS: 765 15:52:29 -1999.990805 332.9195 BFGS: 766 15:52:30 -2039.772205 327.1761 BFGS: 767 15:52:30 -2083.570308 319.9288 BFGS: 768 15:52:30 -2133.197749 311.2199 BFGS: 769 15:52:31 -2188.694933 300.4277 BFGS: 770 15:52:31 -2253.386173 296.0649 BFGS: 771 15:52:31 -2328.273500 291.0814 BFGS: 772 15:52:32 -2420.454613 282.3881 BFGS: 773 15:52:32 -2496.657865 272.8585 BFGS: 774 15:52:32 -2566.662885 260.9656 BFGS: 775 15:52:33 -2625.655333 248.4977 BFGS: 776 15:52:33 -2678.060675 235.1599 BFGS: 777 15:52:33 -2723.937460 221.7349 BFGS: 778 15:52:33 -2764.866531 208.3390 BFGS: 779 15:52:34 -2801.474191 195.2405 BFGS: 780 15:52:34 -2834.435444 182.5454 BFGS: 781 15:52:34 -2864.042073 170.6202 BFGS: 782 15:52:34 -2890.845023 159.0672 BFGS: 783 15:52:35 -2915.091412 148.0715 BFGS: 784 15:52:35 -2937.226873 137.5092 BFGS: 785 15:52:35 -2957.267135 127.5545 BFGS: 786 15:52:35 -2975.314622 118.2038 BFGS: 787 15:52:35 -2991.513882 109.4635 BFGS: 788 15:52:36 -3006.254584 101.1505 BFGS: 789 15:52:36 -3019.508913 93.3499 BFGS: 790 15:52:36 -3031.387097 86.0474 BFGS: 791 15:52:37 -3041.937569 79.3061 BFGS: 792 15:52:37 -3051.353246 72.9569 BFGS: 793 15:52:37 -3059.729216 67.0082 BFGS: 794 15:52:37 -3067.129476 61.4581 BFGS: 795 15:52:37 -3073.633694 56.2868 BFGS: 796 15:52:38 -3079.319618 51.5299 BFGS: 797 15:52:38 -3084.287863 47.0071 BFGS: 798 15:52:38 -3088.555013 42.8273 BFGS: 799 15:52:38 -3092.203304 38.9481 BFGS: 800 15:52:39 -3095.297778 35.3970 BFGS: 801 15:52:39 -3097.902798 32.0239 BFGS: 802 15:52:39 -3100.055871 28.9031 BFGS: 803 15:52:39 -3101.814106 26.1188 BFGS: 804 15:52:39 -3103.231723 23.4071 BFGS: 805 15:52:40 -3104.349977 20.8928 BFGS: 806 15:52:40 -3105.219525 18.5549 BFGS: 807 15:52:40 -3105.891685 17.3308 BFGS: 808 15:52:40 -3106.421530 16.6328 BFGS: 809 15:52:41 -3106.869382 16.0386 BFGS: 810 15:52:41 -3107.303358 16.4404 BFGS: 811 15:52:41 -3107.795706 16.4712 BFGS: 812 15:52:41 -3108.418193 16.0247 BFGS: 813 15:52:41 -3109.223304 14.9936 BFGS: 814 15:52:42 -3110.313012 13.1522 BFGS: 815 15:52:42 -3111.824988 10.0801 BFGS: 816 15:52:42 -3113.851219 9.7620 BFGS: 817 15:52:42 -3114.699892 10.0768 BFGS: 818 15:52:43 -3115.234400 9.1828 BFGS: 819 15:52:43 -3115.606439 8.5328 BFGS: 820 15:52:43 -3115.841669 8.7050 BFGS: 821 15:52:43 -3115.928349 8.5851 BFGS: 822 15:52:43 -3116.003906 8.3370 BFGS: 823 15:52:44 -3116.084508 7.9882 BFGS: 824 15:52:44 -3116.120945 9.0038 BFGS: 825 15:52:44 -3116.139025 9.9678 BFGS: 826 15:52:44 -3116.147005 10.4161 BFGS: 827 15:52:44 -3116.151597 10.7789 BFGS: 828 15:52:45 -3116.153642 10.8817 BFGS: 829 15:52:45 -3116.155857 10.9419 BFGS: 830 15:52:45 -3116.156571 10.9030 BFGS: 831 15:52:45 -3116.157020 10.8329 BFGS: 832 15:52:45 -3116.157173 10.8009 BFGS: 833 15:52:45 -3116.157306 10.7524 BFGS: 834 15:52:46 -3116.157369 10.7399 BFGS: 835 15:52:46 -3116.157816 10.6845 BFGS: 836 15:52:46 -3116.158703 10.6197 BFGS: 837 15:52:46 -3116.161305 10.5040 BFGS: 838 15:52:47 -3116.167841 10.3292 BFGS: 839 15:52:47 -3116.185277 10.0488 BFGS: 840 15:52:47 -3116.230885 9.6131 BFGS: 841 15:52:47 -3116.352081 8.9380 BFGS: 842 15:52:47 -3116.678923 9.7588 BFGS: 843 15:52:47 -3117.604090 14.9460 BFGS: 844 15:52:48 -3120.565052 26.9259 BFGS: 845 15:52:48 -3126.494027 45.7128 BFGS: 846 15:52:48 -3132.806319 63.9360 BFGS: 847 15:52:48 -3138.330216 77.3032 BFGS: 848 15:52:48 -3143.722087 85.4204 BFGS: 849 15:52:48 -3150.151964 85.0887 BFGS: 850 15:52:48 -3161.355752 61.9301 BFGS: 851 15:52:49 -3175.460928 23.8215 BFGS: 852 15:52:49 -3180.803673 8.4356 BFGS: 853 15:52:49 -3181.819209 1.8085 BFGS: 854 15:52:49 -3181.861943 0.2196 BFGS: 855 15:52:49 -3181.864970 0.1005 BFGS: 856 15:52:50 -3181.865325 0.0092 BFGS: 857 15:52:50 -3181.865327 0.0033 BFGS: 858 15:52:50 -3181.865327 0.0011 BFGS: 859 15:52:50 -3181.865327 0.0001 BFGS: 860 15:52:50 -3181.865327 0.0000 BFGS: 861 15:52:51 -3181.865327 0.0000 BFGS: 862 15:52:51 -3181.865327 0.0000 BFGS: 863 15:52:51 -3181.865327 0.0000 BFGS: 864 15:52:51 -3181.865327 0.0000 Minimization converged after 864 steps. Maximum force component: 7.372383274944157e-09 eV/Angstrom Maximum stress component: 1.5778729626748248e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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 = [[0.00000000e+00 0.00000000e+00 6.88397587e-02] [1.00000000e+00 0.00000000e+00 4.31160241e-01] [6.66666667e-01 3.33333333e-01 4.02173092e-01] [6.66666667e-01 3.33333333e-01 7.64493575e-01] [3.33333333e-01 6.66666667e-01 7.35506425e-01] [3.33333333e-01 6.66666667e-01 9.78269080e-02] [0.00000000e+00 1.01119085e-16 9.31160241e-01] [3.88342398e-17 1.01119085e-16 5.68839759e-01] [6.66666667e-01 3.33333333e-01 2.64493575e-01] [6.66666667e-01 3.33333333e-01 9.02173092e-01] [3.33333333e-01 6.66666667e-01 5.97826908e-01] [3.33333333e-01 6.66666667e-01 2.35506425e-01] [9.47956677e-01 7.50568861e-01 3.16747676e-01] [2.49431139e-01 1.97387817e-01 3.16747676e-01] [8.02612183e-01 5.20433226e-02 3.16747676e-01] [7.50568861e-01 9.47956677e-01 1.83252324e-01] [1.97387817e-01 2.49431139e-01 1.83252324e-01] [5.20433226e-02 8.02612183e-01 1.83252324e-01] [6.14623344e-01 8.39021940e-02 6.50081009e-01] [9.16097806e-01 5.30721150e-01 6.50081009e-01] [4.69278850e-01 3.85376656e-01 6.50081009e-01] [4.17235527e-01 2.81290011e-01 5.16585658e-01] [8.64054483e-01 5.82764473e-01 5.16585658e-01] [7.18709989e-01 1.35945517e-01 5.16585658e-01] [2.81290011e-01 4.17235527e-01 9.83414342e-01] [5.82764473e-01 8.64054483e-01 9.83414342e-01] [1.35945517e-01 7.18709989e-01 9.83414342e-01] [8.39021940e-02 6.14623344e-01 8.49918991e-01] [5.30721150e-01 9.16097806e-01 8.49918991e-01] [3.85376656e-01 4.69278850e-01 8.49918991e-01] [5.20433226e-02 2.49431139e-01 6.83252324e-01] [7.50568861e-01 8.02612183e-01 6.83252324e-01] [1.97387817e-01 9.47956677e-01 6.83252324e-01] [2.49431139e-01 5.20433226e-02 8.16747676e-01] [8.02612183e-01 7.50568861e-01 8.16747676e-01] [9.47956677e-01 1.97387817e-01 8.16747676e-01] [7.18709989e-01 5.82764473e-01 1.65856577e-02] [4.17235527e-01 1.35945517e-01 1.65856577e-02] [8.64054483e-01 2.81290011e-01 1.65856577e-02] [9.16097806e-01 3.85376656e-01 1.50081009e-01] [4.69278850e-01 8.39021940e-02 1.50081009e-01] [6.14623344e-01 5.30721150e-01 1.50081009e-01] [3.85376656e-01 9.16097806e-01 3.49918991e-01] [8.39021940e-02 4.69278850e-01 3.49918991e-01] [5.30721150e-01 6.14623344e-01 3.49918991e-01] [5.82764473e-01 7.18709989e-01 4.83414342e-01] [1.35945517e-01 4.17235527e-01 4.83414342e-01] [2.81290011e-01 8.64054483e-01 4.83414342e-01]] cellpar = Cell([[3.501831431704106, 1.3642268594417203e-16, -1.7967001188456386e-31], [-1.750915715852053, 3.0326749796267083, -3.1786543249023503e-32], [1.1346310151348863e-31, 8.472534681233876e-31, 9.70701875916563]]) forces = [[-1.96441452e-28 6.80493150e-29 -6.19268643e-09] [-5.89324355e-29 2.38172602e-28 6.19268643e-09] [ 2.16085597e-28 -1.02073972e-28 -6.19268643e-09] [ 7.23867529e-41 1.36098630e-28 6.19268643e-09] [ 3.92882903e-29 -6.80493150e-29 -6.19268643e-09] [-1.17864871e-28 2.72197260e-28 6.19268643e-09] [ 1.57153161e-28 5.40519661e-40 6.19268643e-09] [-3.92882903e-29 6.80493150e-29 -6.19268643e-09] [ 7.85765806e-29 5.40516600e-40 6.19268643e-09] [-1.17864871e-28 6.80493150e-29 -6.19268643e-09] [-2.35729742e-28 5.40504355e-40 6.19268643e-09] [-1.57153161e-28 1.36098630e-28 -6.19268643e-09] [ 4.10215013e-09 -6.14451745e-09 -5.88032975e-09] [ 3.27023314e-09 6.62482495e-09 -5.88032975e-09] [-7.37238327e-09 -4.80307500e-10 -5.88032975e-09] [-7.37238327e-09 4.80307500e-10 5.88032975e-09] [ 4.10215013e-09 6.14451745e-09 5.88032975e-09] [ 3.27023314e-09 -6.62482495e-09 5.88032975e-09] [ 4.10215013e-09 -6.14451745e-09 -5.88032975e-09] [ 3.27023314e-09 6.62482495e-09 -5.88032975e-09] [-7.37238327e-09 -4.80307500e-10 -5.88032975e-09] [-7.37238327e-09 4.80307500e-10 5.88032975e-09] [ 4.10215013e-09 6.14451745e-09 5.88032975e-09] [ 3.27023314e-09 -6.62482495e-09 5.88032975e-09] [ 4.10215013e-09 -6.14451745e-09 -5.88032975e-09] [ 3.27023314e-09 6.62482495e-09 -5.88032975e-09] [-7.37238327e-09 -4.80307500e-10 -5.88032975e-09] [-7.37238327e-09 4.80307500e-10 5.88032975e-09] [ 4.10215013e-09 6.14451745e-09 5.88032975e-09] [ 3.27023314e-09 -6.62482495e-09 5.88032975e-09] [-4.10215013e-09 6.14451745e-09 5.88032975e-09] [-3.27023314e-09 -6.62482495e-09 5.88032975e-09] [ 7.37238327e-09 4.80307500e-10 5.88032975e-09] [ 7.37238327e-09 -4.80307500e-10 -5.88032975e-09] [-4.10215013e-09 -6.14451745e-09 -5.88032975e-09] [-3.27023314e-09 6.62482495e-09 -5.88032975e-09] [-4.10215013e-09 6.14451745e-09 5.88032975e-09] [-3.27023314e-09 -6.62482495e-09 5.88032975e-09] [ 7.37238327e-09 4.80307500e-10 5.88032975e-09] [ 7.37238327e-09 -4.80307500e-10 -5.88032975e-09] [-4.10215013e-09 -6.14451745e-09 -5.88032975e-09] [-3.27023314e-09 6.62482495e-09 -5.88032975e-09] [-4.10215013e-09 6.14451745e-09 5.88032975e-09] [-3.27023314e-09 -6.62482495e-09 5.88032975e-09] [ 7.37238327e-09 4.80307500e-10 5.88032975e-09] [ 7.37238327e-09 -4.80307500e-10 -5.88032975e-09] [-4.10215013e-09 -6.14451745e-09 -5.88032975e-09] [-3.27023314e-09 6.62482495e-09 -5.88032975e-09]] stress = [1.00231096e-10 1.00231096e-10 1.57787296e-09 1.21956832e-29 2.11235430e-29 3.94461928e-26] energy per atom = -66.28886098444788 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.95856322] [0.73361234 0.95011941 0.72314134]] spacegroup = 167 cell = [[9.8146, 0, 0], [-4.9073, 8.4996929279828, 0], [0, 0, 13.4366]] ========================================= Step Time Energy fmax BFGS: 0 15:52:53 2296.523666 1492.1330 BFGS: 1 15:52:53 318.128497 386.9414 BFGS: 2 15:52:53 240.339841 363.5926 BFGS: 3 15:52:53 202.196797 369.8343 BFGS: 4 15:52:53 144.432735 328.8592 BFGS: 5 15:52:53 94.347326 293.0960 BFGS: 6 15:52:53 11.318153 233.2254 BFGS: 7 15:52:54 -42.803708 194.3101 BFGS: 8 15:52:54 -84.336663 163.8838 BFGS: 9 15:52:54 -117.490242 138.9447 BFGS: 10 15:52:54 -144.717658 117.7934 BFGS: 11 15:52:54 -167.425374 99.4741 BFGS: 12 15:52:54 -186.527859 83.3641 BFGS: 13 15:52:54 -202.648719 69.0313 BFGS: 14 15:52:54 -216.227646 56.1574 BFGS: 15 15:52:54 -227.577666 44.4942 BFGS: 16 15:52:54 -236.915349 33.8321 BFGS: 17 15:52:54 -244.370655 23.9679 BFGS: 18 15:52:54 -249.966999 14.6401 BFGS: 19 15:52:54 -253.481806 5.2495 BFGS: 20 15:52:54 -254.058463 2.1223 BFGS: 21 15:52:55 -254.173158 2.4396 BFGS: 22 15:52:55 -254.327933 2.3474 BFGS: 23 15:52:55 -254.476451 2.0144 BFGS: 24 15:52:55 -254.628050 1.8654 BFGS: 25 15:52:55 -254.782121 2.0495 BFGS: 26 15:52:55 -254.936979 2.2806 BFGS: 27 15:52:55 -255.091481 2.4670 BFGS: 28 15:52:55 -255.245581 2.6237 BFGS: 29 15:52:55 -255.399327 2.7598 BFGS: 30 15:52:55 -255.552837 2.8815 BFGS: 31 15:52:55 -255.706260 2.9928 BFGS: 32 15:52:55 -255.859748 3.0963 BFGS: 33 15:52:55 -256.013440 3.1938 BFGS: 34 15:52:55 -256.167453 3.2868 BFGS: 35 15:52:55 -256.321810 3.3760 BFGS: 36 15:52:55 -256.476391 3.4620 BFGS: 37 15:52:55 -256.631255 3.7540 BFGS: 38 15:52:55 -256.786433 4.0795 BFGS: 39 15:52:55 -256.941938 4.3983 BFGS: 40 15:52:55 -257.097761 4.7118 BFGS: 41 15:52:55 -257.253870 5.0216 BFGS: 42 15:52:55 -257.410213 5.3291 BFGS: 43 15:52:55 -257.566711 5.6360 BFGS: 44 15:52:55 -257.723247 5.9453 BFGS: 45 15:52:55 -257.879760 6.2555 BFGS: 46 15:52:55 -258.036235 6.5658 BFGS: 47 15:52:55 -258.192685 6.8756 BFGS: 48 15:52:55 -258.349149 7.1843 BFGS: 49 15:52:55 -258.505681 7.4916 BFGS: 50 15:52:55 -258.662349 7.7971 BFGS: 51 15:52:55 -258.819228 8.1007 BFGS: 52 15:52:56 -258.976399 8.4021 BFGS: 53 15:52:56 -259.133945 8.7011 BFGS: 54 15:52:56 -259.291952 8.9978 BFGS: 55 15:52:56 -259.452285 9.2620 BFGS: 56 15:52:56 -259.615716 9.5679 BFGS: 57 15:52:56 -259.779407 9.8670 BFGS: 58 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-1241.349349 41.2188 BFGS: 1066 15:53:31 -1242.116872 41.0055 BFGS: 1067 15:53:31 -1242.902060 40.7876 BFGS: 1068 15:53:31 -1243.705217 40.5650 BFGS: 1069 15:53:31 -1244.526651 40.3380 BFGS: 1070 15:53:31 -1245.366674 40.1070 BFGS: 1071 15:53:31 -1246.225603 39.8721 BFGS: 1072 15:53:31 -1247.103754 39.6338 BFGS: 1073 15:53:31 -1248.001449 39.3921 BFGS: 1074 15:53:31 -1248.919013 39.1472 BFGS: 1075 15:53:32 -1249.856772 38.8993 BFGS: 1076 15:53:32 -1250.815057 38.6486 BFGS: 1077 15:53:32 -1251.794201 38.3953 BFGS: 1078 15:53:32 -1252.795387 38.1396 BFGS: 1079 15:53:32 -1253.823208 37.8843 BFGS: 1080 15:53:32 -1254.874642 37.6198 BFGS: 1081 15:53:32 -1255.948302 37.3524 BFGS: 1082 15:53:32 -1257.044568 37.0838 BFGS: 1083 15:53:32 -1258.165228 36.8346 BFGS: 1084 15:53:32 -1259.309913 36.5524 BFGS: 1085 15:53:32 -1260.482705 36.2745 BFGS: 1086 15:53:32 -1261.681628 35.9757 BFGS: 1087 15:53:32 -1262.907858 35.7119 BFGS: 1088 15:53:32 -1264.159804 35.4393 BFGS: 1089 15:53:32 -1265.436920 35.1617 BFGS: 1090 15:53:32 -1266.739643 34.8828 BFGS: 1091 15:53:32 -1268.068489 34.5981 BFGS: 1092 15:53:32 -1269.428460 34.3220 BFGS: 1093 15:53:33 -1270.815304 34.0440 BFGS: 1094 15:53:33 -1272.229454 33.7655 BFGS: 1095 15:53:33 -1273.671340 33.4872 BFGS: 1096 15:53:33 -1275.141734 33.2094 BFGS: 1097 15:53:33 -1276.641020 32.9367 BFGS: 1098 15:53:33 -1278.169269 32.6605 BFGS: 1099 15:53:33 -1279.726980 32.3844 BFGS: 1100 15:53:33 -1281.314615 32.1092 BFGS: 1101 15:53:33 -1282.932635 31.8350 BFGS: 1102 15:53:33 -1284.581504 31.5619 BFGS: 1103 15:53:33 -1286.261694 31.2900 BFGS: 1104 15:53:33 -1287.973681 31.0193 BFGS: 1105 15:53:33 -1289.717950 30.7498 BFGS: 1106 15:53:33 -1291.494989 30.4816 BFGS: 1107 15:53:33 -1293.305298 30.2148 BFGS: 1108 15:53:33 -1295.149379 29.9493 BFGS: 1109 15:53:33 -1297.031195 29.6798 BFGS: 1110 15:53:34 -1298.947921 29.4246 BFGS: 1111 15:53:34 -1300.900063 29.1686 BFGS: 1112 15:53:34 -1302.888137 28.9124 BFGS: 1113 15:53:34 -1304.912682 28.6567 BFGS: 1114 15:53:34 -1306.974249 28.4020 BFGS: 1115 15:53:34 -1309.073399 28.1485 BFGS: 1116 15:53:34 -1311.210714 27.8965 BFGS: 1117 15:53:34 -1313.386652 27.6442 BFGS: 1118 15:53:34 -1315.601990 27.3959 BFGS: 1119 15:53:34 -1317.857299 27.1498 BFGS: 1120 15:53:34 -1320.153184 26.9054 BFGS: 1121 15:53:34 -1322.490260 26.6628 BFGS: 1122 15:53:34 -1324.869158 26.4220 BFGS: 1123 15:53:34 -1327.290517 26.1829 BFGS: 1124 15:53:34 -1329.754991 25.9457 BFGS: 1125 15:53:34 -1332.263244 25.7102 BFGS: 1126 15:53:35 -1334.815954 25.4767 BFGS: 1127 15:53:35 -1337.413812 25.2451 BFGS: 1128 15:53:35 -1340.057520 25.0154 BFGS: 1129 15:53:35 -1342.747796 24.7877 BFGS: 1130 15:53:35 -1345.485367 24.5619 BFGS: 1131 15:53:35 -1348.270979 24.3382 BFGS: 1132 15:53:35 -1351.106688 24.1164 BFGS: 1133 15:53:35 -1353.997699 23.9077 BFGS: 1134 15:53:35 -1356.941629 23.7077 BFGS: 1135 15:53:35 -1359.937984 23.5250 BFGS: 1136 15:53:35 -1362.986631 23.3088 BFGS: 1137 15:53:35 -1366.088467 23.1021 BFGS: 1138 15:53:35 -1369.247804 22.8848 BFGS: 1139 15:53:35 -1372.462229 22.6927 BFGS: 1140 15:53:35 -1375.732120 22.4927 BFGS: 1141 15:53:35 -1379.062316 22.3049 BFGS: 1142 15:53:36 -1382.450435 22.6578 BFGS: 1143 15:53:36 -1385.896982 23.2078 BFGS: 1144 15:53:36 -1389.402817 23.7644 BFGS: 1145 15:53:36 -1392.968905 24.3277 BFGS: 1146 15:53:36 -1396.596249 24.8999 BFGS: 1147 15:53:36 -1400.286402 25.4785 BFGS: 1148 15:53:36 -1404.040058 26.0741 BFGS: 1149 15:53:36 -1407.862465 26.7074 BFGS: 1150 15:53:36 -1411.752606 27.3095 BFGS: 1151 15:53:36 -1415.709156 27.9186 BFGS: 1152 15:53:36 -1419.738023 28.7019 BFGS: 1153 15:53:36 -1423.848217 29.3433 BFGS: 1154 15:53:36 -1428.029984 29.9764 BFGS: 1155 15:53:36 -1432.283169 30.6176 BFGS: 1156 15:53:36 -1436.608929 31.2669 BFGS: 1157 15:53:37 -1441.008469 31.9246 BFGS: 1158 15:53:37 -1445.483020 32.5908 BFGS: 1159 15:53:37 -1450.038197 33.3072 BFGS: 1160 15:53:37 -1454.670882 33.9910 BFGS: 1161 15:53:37 -1459.382507 34.6837 BFGS: 1162 15:53:37 -1464.174406 35.3856 BFGS: 1163 15:53:37 -1469.047907 36.1347 BFGS: 1164 15:53:37 -1474.007886 36.8873 BFGS: 1165 15:53:37 -1479.054406 37.6162 BFGS: 1166 15:53:37 -1484.188773 38.3877 BFGS: 1167 15:53:37 -1489.411255 39.1364 BFGS: 1168 15:53:37 -1494.722828 39.8953 BFGS: 1169 15:53:37 -1500.124697 40.6645 BFGS: 1170 15:53:37 -1505.618358 41.4870 BFGS: 1171 15:53:38 -1511.215979 42.3589 BFGS: 1172 15:53:38 -1516.913222 43.2035 BFGS: 1173 15:53:38 -1522.709918 44.0168 BFGS: 1174 15:53:38 -1528.604647 44.8409 BFGS: 1175 15:53:38 -1534.601279 45.7186 BFGS: 1176 15:53:38 -1540.702603 46.5657 BFGS: 1177 15:53:38 -1546.906892 47.4239 BFGS: 1178 15:53:38 -1553.215738 48.2932 BFGS: 1179 15:53:38 -1559.632378 49.1992 BFGS: 1180 15:53:38 -1566.157532 50.0912 BFGS: 1181 15:53:38 -1572.792102 50.9944 BFGS: 1182 15:53:38 -1579.537798 51.9089 BFGS: 1183 15:53:38 -1586.396311 52.8347 BFGS: 1184 15:53:38 -1593.369324 53.7719 BFGS: 1185 15:53:39 -1600.458510 54.7206 BFGS: 1186 15:53:39 -1607.666601 55.7222 BFGS: 1187 15:53:39 -1614.995260 56.6924 BFGS: 1188 15:53:39 -1622.445157 57.6742 BFGS: 1189 15:53:39 -1630.017956 58.6673 BFGS: 1190 15:53:39 -1637.715806 59.6871 BFGS: 1191 15:53:39 -1645.541803 60.7030 BFGS: 1192 15:53:39 -1653.494713 61.7299 BFGS: 1193 15:53:39 -1661.577241 62.8020 BFGS: 1194 15:53:39 -1669.801567 63.9740 BFGS: 1195 15:53:39 -1678.169393 65.0933 BFGS: 1196 15:53:39 -1686.670495 66.2002 BFGS: 1197 15:53:39 -1695.307622 67.2792 BFGS: 1198 15:53:40 -1704.080645 68.3671 BFGS: 1199 15:53:40 -1712.994454 69.5490 BFGS: 1200 15:53:40 -1722.049894 70.6536 BFGS: 1201 15:53:40 -1731.244634 71.7661 BFGS: 1202 15:53:40 -1740.582702 72.9525 BFGS: 1203 15:53:40 -1750.066501 74.0794 BFGS: 1204 15:53:40 -1759.691639 75.2120 BFGS: 1205 15:53:40 -1769.460305 76.3646 BFGS: 1206 15:53:40 -1779.371808 77.5066 BFGS: 1207 15:53:40 -1789.424028 78.6512 BFGS: 1208 15:53:40 -1799.616889 79.7970 BFGS: 1209 15:53:40 -1809.949849 80.9429 BFGS: 1210 15:53:41 -1820.422104 82.0876 BFGS: 1211 15:53:41 -1831.032562 83.2296 BFGS: 1212 15:53:41 -1841.779831 84.3674 BFGS: 1213 15:53:41 -1852.662203 85.4993 BFGS: 1214 15:53:41 -1863.678145 86.6478 BFGS: 1215 15:53:41 -1874.828244 87.7631 BFGS: 1216 15:53:41 -1886.109237 88.9145 BFGS: 1217 15:53:41 -1897.514810 90.0485 BFGS: 1218 15:53:41 -1909.045363 91.1684 BFGS: 1219 15:53:41 -1920.693027 92.2450 BFGS: 1220 15:53:41 -1932.455743 93.2770 BFGS: 1221 15:53:41 -1944.328333 94.3454 BFGS: 1222 15:53:42 -1956.304677 95.3261 BFGS: 1223 15:53:42 -1968.380595 96.2781 BFGS: 1224 15:53:42 -1980.553732 97.2575 BFGS: 1225 15:53:42 -1992.815606 98.1429 BFGS: 1226 15:53:42 -2005.156636 98.9901 BFGS: 1227 15:53:42 -2017.569332 99.7952 BFGS: 1228 15:53:42 -2030.045845 100.5549 BFGS: 1229 15:53:42 -2042.578091 101.2655 BFGS: 1230 15:53:42 -2055.157737 101.9234 BFGS: 1231 15:53:42 -2067.776224 102.5251 BFGS: 1232 15:53:42 -2080.424801 103.0671 BFGS: 1233 15:53:42 -2093.094561 103.5459 BFGS: 1234 15:53:43 -2105.776837 103.9869 BFGS: 1235 15:53:43 -2118.462522 104.3283 BFGS: 1236 15:53:43 -2131.144371 104.6181 BFGS: 1237 15:53:43 -2143.811465 104.8581 BFGS: 1238 15:53:43 -2156.459763 105.0156 BFGS: 1239 15:53:43 -2169.081861 105.0469 BFGS: 1240 15:53:43 -2181.660878 104.9917 BFGS: 1241 15:53:43 -2194.184200 104.8457 BFGS: 1242 15:53:43 -2207.047700 104.8521 BFGS: 1243 15:53:43 -2218.588425 104.1820 BFGS: 1244 15:53:43 -2230.579272 103.6634 BFGS: 1245 15:53:44 -2242.623992 103.0540 BFGS: 1246 15:53:44 -2254.662006 102.4208 BFGS: 1247 15:53:44 -2266.653043 101.6687 BFGS: 1248 15:53:44 -2278.603691 100.8191 BFGS: 1249 15:53:44 -2290.493941 99.9240 BFGS: 1250 15:53:44 -2302.318944 98.8871 BFGS: 1251 15:53:44 -2314.081597 97.8042 BFGS: 1252 15:53:44 -2325.766815 96.6108 BFGS: 1253 15:53:44 -2337.364235 95.2719 BFGS: 1254 15:53:44 -2348.881712 93.8953 BFGS: 1255 15:53:45 -2360.294722 92.3519 BFGS: 1256 15:53:45 -2371.618751 90.7303 BFGS: 1257 15:53:45 -2382.821242 88.9419 BFGS: 1258 15:53:45 -2393.898742 87.0297 BFGS: 1259 15:53:45 -2404.840727 85.0344 BFGS: 1260 15:53:45 -2415.641526 82.8605 BFGS: 1261 15:53:45 -2426.289745 80.5676 BFGS: 1262 15:53:45 -2436.770819 78.1108 BFGS: 1263 15:53:45 -2447.081980 75.5660 BFGS: 1264 15:53:45 -2457.200692 75.0494 BFGS: 1265 15:53:46 -2467.127985 77.7888 BFGS: 1266 15:53:46 -2476.854262 80.6226 BFGS: 1267 15:53:46 -2486.349335 83.5470 BFGS: 1268 15:53:46 -2495.607057 86.5400 BFGS: 1269 15:53:46 -2504.631097 89.6320 BFGS: 1270 15:53:46 -2513.376748 92.7911 BFGS: 1271 15:53:46 -2521.850247 96.0297 BFGS: 1272 15:53:46 -2530.022572 99.3624 BFGS: 1273 15:53:46 -2537.892668 102.7888 BFGS: 1274 15:53:46 -2545.439656 106.2893 BFGS: 1275 15:53:47 -2552.653438 109.8876 BFGS: 1276 15:53:47 -2559.516705 113.5808 BFGS: 1277 15:53:47 -2566.015256 117.3529 BFGS: 1278 15:53:47 -2572.144616 121.2217 BFGS: 1279 15:53:47 -2577.866303 125.1911 BFGS: 1280 15:53:47 -2583.199877 129.2400 BFGS: 1281 15:53:47 -2588.110113 133.4014 BFGS: 1282 15:53:47 -2592.626181 137.6196 BFGS: 1283 15:53:47 -2596.675830 141.9906 BFGS: 1284 15:53:48 -2600.383822 146.3077 BFGS: 1285 15:53:48 -2603.565363 151.0035 BFGS: 1286 15:53:48 -2606.547203 155.1574 BFGS: 1287 15:53:48 -2608.928962 160.2906 BFGS: 1288 15:53:48 -2611.278040 164.4116 BFGS: 1289 15:53:48 -2613.317374 169.3476 BFGS: 1290 15:53:48 -2615.562777 173.7834 BFGS: 1291 15:53:48 -2618.167513 178.2554 BFGS: 1292 15:53:48 -2621.473509 182.4162 BFGS: 1293 15:53:49 -2625.697004 186.2743 BFGS: 1294 15:53:49 -2631.035507 189.7129 BFGS: 1295 15:53:49 -2637.559418 192.7500 BFGS: 1296 15:53:49 -2645.394221 195.3005 BFGS: 1297 15:53:49 -2654.563949 197.4117 BFGS: 1298 15:53:49 -2665.127387 198.9431 BFGS: 1299 15:53:49 -2677.117697 199.9509 BFGS: 1300 15:53:49 -2690.574892 200.3180 BFGS: 1301 15:53:49 -2705.552270 200.0371 BFGS: 1302 15:53:50 -2722.121949 199.0427 BFGS: 1303 15:53:50 -2740.361844 197.1974 BFGS: 1304 15:53:50 -2760.374889 194.5228 BFGS: 1305 15:53:50 -2782.300366 190.7979 BFGS: 1306 15:53:50 -2806.323736 185.9301 BFGS: 1307 15:53:50 -2832.770507 179.6169 BFGS: 1308 15:53:50 -2861.997784 171.5957 BFGS: 1309 15:53:50 -2894.577273 170.1111 BFGS: 1310 15:53:51 -2931.465536 167.9956 BFGS: 1311 15:53:51 -2974.358905 163.5031 BFGS: 1312 15:53:51 -3027.355134 154.5197 BFGS: 1313 15:53:51 -3103.036151 133.7230 BFGS: 1314 15:53:51 -3136.057787 104.0965 BFGS: 1315 15:53:51 -3149.156472 86.9031 BFGS: 1316 15:53:51 -3158.689118 70.4808 BFGS: 1317 15:53:51 -3166.528829 56.5579 BFGS: 1318 15:53:52 -3172.382259 42.0202 BFGS: 1319 15:53:52 -3176.873088 29.8651 BFGS: 1320 15:53:52 -3179.736332 17.1115 BFGS: 1321 15:53:52 -3181.278362 6.3038 BFGS: 1322 15:53:52 -3181.567690 4.1266 BFGS: 1323 15:53:52 -3181.611639 4.2774 BFGS: 1324 15:53:52 -3181.715679 3.5517 BFGS: 1325 15:53:52 -3181.799799 1.9811 BFGS: 1326 15:53:53 -3181.840937 0.6205 BFGS: 1327 15:53:53 -3181.858715 0.4983 BFGS: 1328 15:53:53 -3181.864303 0.2740 BFGS: 1329 15:53:53 -3181.865248 0.0600 BFGS: 1330 15:53:53 -3181.865324 0.0170 BFGS: 1331 15:53:53 -3181.865327 0.0056 BFGS: 1332 15:53:53 -3181.865327 0.0014 BFGS: 1333 15:53:53 -3181.865327 0.0002 BFGS: 1334 15:53:54 -3181.865327 0.0000 BFGS: 1335 15:53:54 -3181.865327 0.0000 BFGS: 1336 15:53:54 -3181.865327 0.0000 BFGS: 1337 15:53:54 -3181.865327 0.0000 BFGS: 1338 15:53:54 -3181.865327 0.0000 BFGS: 1339 15:53:54 -3181.865327 0.0000 BFGS: 1340 15:53:54 -3181.865327 0.0000 Minimization converged after 1340 steps. Maximum force component: 1.83358066488179e-08 eV/Angstrom Maximum stress component: 1.5124743222524484e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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 = [[4.32995099e-18 8.65990197e-18 9.31160241e-01] [4.04180308e-17 9.58354518e-17 5.68839759e-01] [6.66666667e-01 3.33333333e-01 2.64493575e-01] [6.66666667e-01 3.33333333e-01 9.02173092e-01] [3.33333333e-01 6.66666667e-01 5.97826908e-01] [3.33333333e-01 6.66666667e-01 2.35506425e-01] [1.79897864e-16 3.04826159e-16 6.88397587e-02] [1.43809785e-16 2.17650610e-16 4.31160241e-01] [6.66666667e-01 3.33333333e-01 4.02173092e-01] [6.66666667e-01 3.33333333e-01 7.64493575e-01] [3.33333333e-01 6.66666667e-01 7.35506425e-01] [3.33333333e-01 6.66666667e-01 9.78269080e-02] [7.50568861e-01 9.47956677e-01 6.83252324e-01] [5.20433226e-02 8.02612183e-01 6.83252324e-01] [1.97387817e-01 2.49431139e-01 6.83252324e-01] [9.47956677e-01 7.50568861e-01 8.16747676e-01] [8.02612183e-01 5.20433226e-02 8.16747676e-01] [2.49431139e-01 1.97387817e-01 8.16747676e-01] [4.17235527e-01 2.81290011e-01 1.65856577e-02] [7.18709989e-01 1.35945517e-01 1.65856577e-02] [8.64054483e-01 5.82764473e-01 1.65856577e-02] [6.14623344e-01 8.39021940e-02 1.50081009e-01] [4.69278850e-01 3.85376656e-01 1.50081009e-01] [9.16097806e-01 5.30721150e-01 1.50081009e-01] [8.39021940e-02 6.14623344e-01 3.49918991e-01] [3.85376656e-01 4.69278850e-01 3.49918991e-01] [5.30721150e-01 9.16097806e-01 3.49918991e-01] [2.81290011e-01 4.17235527e-01 4.83414342e-01] [1.35945517e-01 7.18709989e-01 4.83414342e-01] [5.82764473e-01 8.64054483e-01 4.83414342e-01] [2.49431139e-01 5.20433226e-02 3.16747676e-01] [9.47956677e-01 1.97387817e-01 3.16747676e-01] [8.02612183e-01 7.50568861e-01 3.16747676e-01] [5.20433226e-02 2.49431139e-01 1.83252324e-01] [1.97387817e-01 9.47956677e-01 1.83252324e-01] [7.50568861e-01 8.02612183e-01 1.83252324e-01] [9.16097806e-01 3.85376656e-01 6.50081009e-01] [6.14623344e-01 5.30721150e-01 6.50081009e-01] [4.69278850e-01 8.39021940e-02 6.50081009e-01] [7.18709989e-01 5.82764473e-01 5.16585658e-01] [8.64054483e-01 2.81290011e-01 5.16585658e-01] [4.17235527e-01 1.35945517e-01 5.16585658e-01] [5.82764473e-01 7.18709989e-01 9.83414342e-01] [2.81290011e-01 8.64054483e-01 9.83414342e-01] [1.35945517e-01 4.17235527e-01 9.83414342e-01] [3.85376656e-01 9.16097806e-01 8.49918991e-01] [5.30721150e-01 6.14623344e-01 8.49918991e-01] [8.39021940e-02 4.69278850e-01 8.49918991e-01]] cellpar = Cell([[3.5018314316910866, 6.625455433335992e-16, 8.901132544454185e-16], [-1.7509157158455433, 3.03267497961515, 1.347032288631392e-15], [1.7239671518369946e-15, 4.15652460455405e-15, 9.707018759205786]]) forces = [[ 2.00393990e-24 4.83076088e-24 1.12814503e-08] [-2.00402830e-24 -4.83028454e-24 -1.12814503e-08] [ 2.00393990e-24 4.83062478e-24 1.12814503e-08] [-2.00390061e-24 -4.83048868e-24 -1.12814503e-08] [ 2.00397919e-24 4.83082893e-24 1.12814503e-08] [-2.00386132e-24 -4.83055673e-24 -1.12814503e-08] [-2.00401847e-24 -4.83035258e-24 -1.12814503e-08] [ 2.00390061e-24 4.83048868e-24 1.12814503e-08] [-2.00397919e-24 -4.83048868e-24 -1.12814503e-08] [ 2.00383185e-24 4.83076088e-24 1.12814503e-08] [-2.00411301e-24 -4.83055673e-24 -1.12814503e-08] [ 2.00374346e-24 4.83082893e-24 1.12814503e-08] [ 1.75948188e-08 -6.19649313e-09 -2.85101667e-09] [-3.43108895e-09 1.83358066e-08 -2.85101667e-09] [-1.41637299e-08 -1.21393135e-08 -2.85101667e-09] [-1.41637299e-08 1.21393135e-08 2.85101667e-09] [ 1.75948188e-08 6.19649313e-09 2.85101667e-09] [-3.43108895e-09 -1.83358066e-08 2.85101667e-09] [ 1.75948188e-08 -6.19649313e-09 -2.85101667e-09] [-3.43108895e-09 1.83358066e-08 -2.85101667e-09] [-1.41637299e-08 -1.21393135e-08 -2.85101667e-09] [-1.41637299e-08 1.21393135e-08 2.85101667e-09] [ 1.75948188e-08 6.19649313e-09 2.85101667e-09] [-3.43108895e-09 -1.83358066e-08 2.85101667e-09] [ 1.75948188e-08 -6.19649313e-09 -2.85101667e-09] [-3.43108895e-09 1.83358066e-08 -2.85101667e-09] [-1.41637299e-08 -1.21393135e-08 -2.85101667e-09] [-1.41637299e-08 1.21393135e-08 2.85101667e-09] [ 1.75948188e-08 6.19649313e-09 2.85101667e-09] [-3.43108895e-09 -1.83358066e-08 2.85101667e-09] [-1.75948188e-08 6.19649313e-09 2.85101667e-09] [ 3.43108895e-09 -1.83358066e-08 2.85101667e-09] [ 1.41637299e-08 1.21393135e-08 2.85101667e-09] [ 1.41637299e-08 -1.21393135e-08 -2.85101667e-09] [-1.75948188e-08 -6.19649313e-09 -2.85101667e-09] [ 3.43108895e-09 1.83358066e-08 -2.85101667e-09] [-1.75948188e-08 6.19649313e-09 2.85101667e-09] [ 3.43108895e-09 -1.83358066e-08 2.85101667e-09] [ 1.41637299e-08 1.21393135e-08 2.85101667e-09] [ 1.41637299e-08 -1.21393135e-08 -2.85101667e-09] [-1.75948188e-08 -6.19649313e-09 -2.85101667e-09] [ 3.43108895e-09 1.83358066e-08 -2.85101667e-09] [-1.75948188e-08 6.19649313e-09 2.85101667e-09] [ 3.43108895e-09 -1.83358066e-08 2.85101667e-09] [ 1.41637299e-08 1.21393135e-08 2.85101667e-09] [ 1.41637299e-08 -1.21393135e-08 -2.85101667e-09] [-1.75948188e-08 -6.19649313e-09 -2.85101667e-09] [ 3.43108895e-09 1.83358066e-08 -2.85101667e-09]] stress = [-9.83837047e-10 -9.83837047e-10 1.51247432e-09 -4.89210379e-23 -1.69928069e-23 2.11694235e-25] energy per atom = -66.28886098444973 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0