element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:31:14 1373.141747 21.098395 BFGS: 1 16:31:15 1368.895967 21.036010 BFGS: 2 16:31:15 1364.898451 20.974847 BFGS: 3 16:31:15 1361.058865 20.914445 BFGS: 4 16:31:15 1357.332097 20.855058 BFGS: 5 16:31:15 1353.690940 20.798056 BFGS: 6 16:31:15 1350.116918 20.741429 BFGS: 7 16:31:15 1346.597362 20.685089 BFGS: 8 16:31:15 1343.122869 20.628972 BFGS: 9 16:31:15 1339.686148 20.573027 BFGS: 10 16:31:16 1336.281206 20.518871 BFGS: 11 16:31:16 1332.902221 20.465716 BFGS: 12 16:31:17 1329.544647 20.412649 BFGS: 13 16:31:17 1326.204772 20.359633 BFGS: 14 16:31:18 1322.879289 20.306640 BFGS: 15 16:31:19 1319.565189 20.253641 BFGS: 16 16:31:19 1316.259701 20.200613 BFGS: 17 16:31:19 1312.960256 20.147533 BFGS: 18 16:31:19 1309.664480 20.094383 BFGS: 19 16:31:20 1306.370203 20.041142 BFGS: 20 16:31:20 1303.075489 19.987798 BFGS: 21 16:31:21 1299.778683 19.934337 BFGS: 22 16:31:22 1296.478460 19.880751 BFGS: 23 16:31:22 1293.173878 19.827037 BFGS: 24 16:31:22 1289.864416 19.773196 BFGS: 25 16:31:23 1286.549995 19.719236 BFGS: 26 16:31:23 1283.230949 19.665167 BFGS: 27 16:31:24 1279.907955 19.611005 BFGS: 28 16:31:25 1276.581892 19.556764 BFGS: 29 16:31:26 1273.253655 19.502487 BFGS: 30 16:31:26 1269.923983 19.448613 BFGS: 31 16:31:26 1266.593664 19.394699 BFGS: 32 16:31:26 1263.262998 19.340749 BFGS: 33 16:31:26 1259.931972 19.289124 BFGS: 34 16:31:26 1256.600353 19.239308 BFGS: 35 16:31:27 1253.268606 19.189520 BFGS: 36 16:31:27 1249.936771 19.139752 BFGS: 37 16:31:27 1246.604887 19.089997 BFGS: 38 16:31:27 1243.272983 19.040251 BFGS: 39 16:31:27 1239.941085 18.990511 BFGS: 40 16:31:28 1236.609205 18.940777 BFGS: 41 16:31:28 1233.277347 18.891047 BFGS: 42 16:31:28 1229.945537 18.842182 BFGS: 43 16:31:28 1226.614350 18.793847 BFGS: 44 16:31:28 1223.284073 18.745507 BFGS: 45 16:31:29 1219.954691 18.697161 BFGS: 46 16:31:29 1216.626171 18.648810 BFGS: 47 16:31:29 1213.298466 18.600455 BFGS: 48 16:31:29 1209.971511 18.552098 BFGS: 49 16:31:30 1206.644937 18.506199 BFGS: 50 16:31:30 1203.316155 18.460424 BFGS: 51 16:31:30 1199.985034 18.414619 BFGS: 52 16:31:30 1196.651574 18.368785 BFGS: 53 16:31:31 1193.315765 18.322922 BFGS: 54 16:31:31 1189.977580 18.277428 BFGS: 55 16:31:31 1186.636747 18.232916 BFGS: 56 16:31:31 1183.292906 18.188360 BFGS: 57 16:31:31 1179.946035 18.143765 BFGS: 58 16:31:31 1176.596091 18.099135 BFGS: 59 16:31:31 1173.243017 18.054471 BFGS: 60 16:31:31 1169.886737 18.009776 BFGS: 61 16:31:31 1166.527162 17.965052 BFGS: 62 16:31:32 1163.164188 17.920297 BFGS: 63 16:31:32 1159.797697 17.875514 BFGS: 64 16:31:32 1156.427557 17.830702 BFGS: 65 16:31:32 1153.053624 17.785859 BFGS: 66 16:31:32 1149.675738 17.740986 BFGS: 67 16:31:32 1146.293729 17.696081 BFGS: 68 16:31:32 1142.907414 17.651142 BFGS: 69 16:31:32 1139.516593 17.606169 BFGS: 70 16:31:32 1136.121058 17.561159 BFGS: 71 16:31:32 1132.720584 17.516110 BFGS: 72 16:31:32 1129.314932 17.471020 BFGS: 73 16:31:32 1125.903849 17.425886 BFGS: 74 16:31:32 1122.487068 17.380706 BFGS: 75 16:31:32 1119.064305 17.335476 BFGS: 76 16:31:32 1115.635258 17.290193 BFGS: 77 16:31:32 1112.199609 17.244854 BFGS: 78 16:31:32 1108.757020 17.199455 BFGS: 79 16:31:32 1105.307135 17.153992 BFGS: 80 16:31:32 1101.849573 17.108461 BFGS: 81 16:31:32 1098.383933 17.062857 BFGS: 82 16:31:33 1094.909786 17.017175 BFGS: 83 16:31:33 1091.426677 16.971410 BFGS: 84 16:31:33 1087.934123 16.925557 BFGS: 85 16:31:33 1084.431605 16.879609 BFGS: 86 16:31:33 1080.918572 16.833559 BFGS: 87 16:31:33 1077.394432 16.787402 BFGS: 88 16:31:33 1073.858550 16.741129 BFGS: 89 16:31:33 1070.310243 16.694732 BFGS: 90 16:31:33 1066.748777 16.648203 BFGS: 91 16:31:33 1063.173358 16.601533 BFGS: 92 16:31:33 1059.583124 16.554710 BFGS: 93 16:31:33 1055.977140 16.507725 BFGS: 94 16:31:33 1052.354386 16.460564 BFGS: 95 16:31:33 1048.713747 16.413215 BFGS: 96 16:31:33 1045.053997 16.365662 BFGS: 97 16:31:33 1041.373782 16.317890 BFGS: 98 16:31:33 1037.671602 16.269881 BFGS: 99 16:31:33 1033.945784 16.221615 BFGS: 100 16:31:33 1030.194450 16.173070 BFGS: 101 16:31:34 1026.415477 16.124220 BFGS: 102 16:31:34 1022.606445 16.075036 BFGS: 103 16:31:34 1018.764569 16.025485 BFGS: 104 16:31:34 1014.886609 15.975530 BFGS: 105 16:31:34 1010.968828 15.926424 BFGS: 106 16:31:34 1007.011015 15.880862 BFGS: 107 16:31:34 1003.033977 15.838029 BFGS: 108 16:31:34 999.028493 15.796813 BFGS: 109 16:31:34 994.987489 15.755277 BFGS: 110 16:31:34 990.900640 15.714947 BFGS: 111 16:31:34 986.824460 15.678037 BFGS: 112 16:31:34 982.759833 15.640907 BFGS: 113 16:31:34 978.708917 15.603579 BFGS: 114 16:31:34 974.673615 15.566071 BFGS: 115 16:31:34 970.655598 15.528397 BFGS: 116 16:31:34 966.656322 15.490572 BFGS: 117 16:31:34 962.677056 15.452607 BFGS: 118 16:31:34 958.718899 15.414515 BFGS: 119 16:31:34 954.782808 15.376303 BFGS: 120 16:31:34 950.869612 15.337981 BFGS: 121 16:31:34 946.980032 15.299557 BFGS: 122 16:31:34 943.114700 15.261037 BFGS: 123 16:31:35 939.274172 15.222428 BFGS: 124 16:31:35 935.458939 15.183735 BFGS: 125 16:31:35 931.669443 15.144964 BFGS: 126 16:31:35 927.906088 15.106120 BFGS: 127 16:31:35 924.169244 15.067206 BFGS: 128 16:31:35 920.459263 15.028228 BFGS: 129 16:31:35 916.776481 14.989189 BFGS: 130 16:31:35 913.121228 14.950093 BFGS: 131 16:31:35 909.493832 14.910942 BFGS: 132 16:31:35 905.894626 14.871741 BFGS: 133 16:31:35 902.323953 14.832492 BFGS: 134 16:31:35 898.782170 14.793198 BFGS: 135 16:31:35 895.269650 14.753861 BFGS: 136 16:31:35 891.786789 14.714484 BFGS: 137 16:31:35 888.334005 14.675070 BFGS: 138 16:31:35 884.911745 14.635620 BFGS: 139 16:31:35 881.520482 14.596138 BFGS: 140 16:31:35 878.160724 14.556625 BFGS: 141 16:31:35 874.833007 14.517083 BFGS: 142 16:31:35 871.537904 14.477514 BFGS: 143 16:31:35 868.276021 14.437921 BFGS: 144 16:31:35 865.047998 14.398305 BFGS: 145 16:31:35 861.854511 14.358669 BFGS: 146 16:31:35 858.696271 14.319013 BFGS: 147 16:31:36 855.574021 14.279341 BFGS: 148 16:31:36 852.488537 14.239654 BFGS: 149 16:31:36 849.440624 14.199954 BFGS: 150 16:31:36 846.431116 14.160243 BFGS: 151 16:31:36 843.460870 14.120523 BFGS: 152 16:31:36 840.530764 14.080797 BFGS: 153 16:31:36 837.641689 14.041066 BFGS: 154 16:31:36 834.794550 14.001333 BFGS: 155 16:31:36 831.990251 13.961600 BFGS: 156 16:31:36 829.229696 13.921870 BFGS: 157 16:31:36 826.513774 13.882217 BFGS: 158 16:31:36 823.843138 13.844199 BFGS: 159 16:31:36 821.220812 13.806280 BFGS: 160 16:31:37 818.647287 13.768462 BFGS: 161 16:31:37 816.122970 13.730745 BFGS: 162 16:31:37 813.648171 13.693130 BFGS: 163 16:31:37 811.223099 13.655617 BFGS: 164 16:31:37 808.847857 13.618206 BFGS: 165 16:31:37 806.522435 13.580899 BFGS: 166 16:31:37 804.246707 13.543694 BFGS: 167 16:31:37 802.020425 13.506593 BFGS: 168 16:31:37 799.843223 13.469593 BFGS: 169 16:31:37 797.714609 13.432696 BFGS: 170 16:31:37 795.633971 13.395900 BFGS: 171 16:31:37 793.600576 13.359203 BFGS: 172 16:31:37 791.613574 13.322604 BFGS: 173 16:31:38 789.672005 13.286101 BFGS: 174 16:31:38 787.774802 13.249693 BFGS: 175 16:31:38 785.920803 13.213376 BFGS: 176 16:31:38 784.108754 13.177148 BFGS: 177 16:31:38 782.336617 13.144603 BFGS: 178 16:31:38 780.601719 13.112689 BFGS: 179 16:31:38 778.902727 13.080822 BFGS: 180 16:31:38 777.238313 13.048994 BFGS: 181 16:31:38 775.607111 13.017197 BFGS: 182 16:31:38 774.007727 12.985424 BFGS: 183 16:31:38 772.438748 12.953668 BFGS: 184 16:31:38 770.898753 12.921923 BFGS: 185 16:31:39 769.386322 12.890182 BFGS: 186 16:31:39 767.900042 12.858440 BFGS: 187 16:31:39 766.438517 12.826691 BFGS: 188 16:31:39 765.000371 12.794931 BFGS: 189 16:31:39 763.584254 12.763153 BFGS: 190 16:31:39 762.188848 12.731354 BFGS: 191 16:31:39 760.812868 12.699529 BFGS: 192 16:31:39 759.455066 12.667673 BFGS: 193 16:31:39 758.114233 12.635782 BFGS: 194 16:31:39 756.789197 12.603853 BFGS: 195 16:31:39 755.478829 12.571881 BFGS: 196 16:31:39 754.182037 12.539862 BFGS: 197 16:31:39 752.897771 12.507792 BFGS: 198 16:31:39 751.625021 12.475668 BFGS: 199 16:31:40 750.362815 12.443486 BFGS: 200 16:31:40 749.110218 12.411242 BFGS: 201 16:31:40 747.866334 12.378933 BFGS: 202 16:31:40 746.630304 12.346555 BFGS: 203 16:31:40 745.401304 12.314104 BFGS: 204 16:31:40 744.178545 12.281576 BFGS: 205 16:31:40 742.961272 12.248968 BFGS: 206 16:31:40 741.748765 12.216276 BFGS: 207 16:31:40 740.540336 12.183497 BFGS: 208 16:31:40 739.335332 12.150625 BFGS: 209 16:31:40 738.133128 12.117658 BFGS: 210 16:31:40 736.933315 12.086369 BFGS: 211 16:31:40 735.736166 12.055991 BFGS: 212 16:31:41 734.541266 12.025522 BFGS: 213 16:31:41 733.348052 11.994957 BFGS: 214 16:31:41 732.155990 11.964289 BFGS: 215 16:31:41 730.964583 11.933515 BFGS: 216 16:31:41 729.773343 11.903243 BFGS: 217 16:31:41 728.581520 11.874677 BFGS: 218 16:31:41 727.389012 11.845960 BFGS: 219 16:31:41 726.195488 11.817089 BFGS: 220 16:31:41 725.000633 11.788061 BFGS: 221 16:31:41 723.804158 11.758873 BFGS: 222 16:31:41 722.605793 11.729522 BFGS: 223 16:31:41 721.405286 11.700005 BFGS: 224 16:31:41 720.202409 11.670319 BFGS: 225 16:31:42 718.996949 11.640462 BFGS: 226 16:31:42 717.788715 11.610431 BFGS: 227 16:31:42 716.577530 11.580222 BFGS: 228 16:31:42 715.362466 11.553476 BFGS: 229 16:31:42 714.142995 11.527765 BFGS: 230 16:31:42 712.919432 11.501898 BFGS: 231 16:31:42 711.691706 11.475862 BFGS: 232 16:31:42 710.459773 11.449648 BFGS: 233 16:31:42 709.223607 11.423246 BFGS: 234 16:31:42 707.983193 11.396651 BFGS: 235 16:31:43 706.738529 11.369856 BFGS: 236 16:31:43 705.489617 11.342856 BFGS: 237 16:31:43 704.236466 11.315646 BFGS: 238 16:31:43 702.979087 11.288223 BFGS: 239 16:31:43 701.717493 11.260583 BFGS: 240 16:31:43 700.451699 11.232722 BFGS: 241 16:31:43 699.181719 11.204638 BFGS: 242 16:31:43 697.907566 11.176329 BFGS: 243 16:31:44 696.628099 11.152222 BFGS: 244 16:31:44 695.344275 11.128214 BFGS: 245 16:31:44 694.056343 11.104057 BFGS: 246 16:31:44 692.764408 11.079744 BFGS: 247 16:31:44 691.468565 11.055267 BFGS: 248 16:31:44 690.168894 11.030619 BFGS: 249 16:31:44 688.865464 11.005797 BFGS: 250 16:31:45 687.558336 10.980795 BFGS: 251 16:31:45 686.247562 10.955610 BFGS: 252 16:31:45 684.933189 10.930238 BFGS: 253 16:31:45 683.615253 10.904675 BFGS: 254 16:31:45 682.293788 10.878919 BFGS: 255 16:31:45 680.968818 10.852966 BFGS: 256 16:31:45 679.640364 10.826816 BFGS: 257 16:31:45 678.308440 10.800465 BFGS: 258 16:31:46 676.973057 10.773911 BFGS: 259 16:31:46 675.634226 10.747408 BFGS: 260 16:31:46 674.293053 10.723314 BFGS: 261 16:31:46 672.949891 10.698974 BFGS: 262 16:31:46 671.603772 10.677143 BFGS: 263 16:31:46 670.251012 10.659315 BFGS: 264 16:31:46 668.894506 10.641242 BFGS: 265 16:31:47 667.534515 10.622932 BFGS: 266 16:31:47 666.171197 10.604392 BFGS: 267 16:31:47 664.804661 10.585626 BFGS: 268 16:31:47 663.434986 10.566638 BFGS: 269 16:31:47 662.062231 10.547430 BFGS: 270 16:31:47 660.686442 10.528003 BFGS: 271 16:31:47 659.307650 10.508359 BFGS: 272 16:31:47 657.925878 10.488498 BFGS: 273 16:31:47 656.541136 10.468419 BFGS: 274 16:31:47 655.153425 10.448124 BFGS: 275 16:31:47 653.762736 10.427612 BFGS: 276 16:31:48 652.369049 10.406882 BFGS: 277 16:31:48 650.972338 10.385934 BFGS: 278 16:31:48 649.572564 10.364766 BFGS: 279 16:31:48 648.169684 10.343379 BFGS: 280 16:31:48 646.763645 10.321771 BFGS: 281 16:31:48 645.354389 10.299941 BFGS: 282 16:31:48 643.941848 10.277889 BFGS: 283 16:31:48 642.525954 10.255612 BFGS: 284 16:31:48 641.106630 10.233110 BFGS: 285 16:31:48 639.683797 10.210382 BFGS: 286 16:31:48 638.257373 10.187427 BFGS: 287 16:31:48 636.827273 10.164243 BFGS: 288 16:31:48 635.393412 10.140830 BFGS: 289 16:31:48 633.955702 10.117185 BFGS: 290 16:31:49 632.514057 10.093309 BFGS: 291 16:31:49 631.068392 10.069200 BFGS: 292 16:31:49 629.618623 10.044857 BFGS: 293 16:31:49 628.163869 10.022816 BFGS: 294 16:31:49 626.703678 10.001832 BFGS: 295 16:31:49 625.238896 9.980635 BFGS: 296 16:31:49 623.769449 9.959221 BFGS: 297 16:31:49 622.295261 9.937589 BFGS: 298 16:31:49 620.816258 9.915734 BFGS: 299 16:31:49 619.332370 9.893654 BFGS: 300 16:31:49 617.843527 9.871347 BFGS: 301 16:31:49 616.349666 9.848811 BFGS: 302 16:31:49 614.850726 9.826044 BFGS: 303 16:31:49 613.346652 9.803043 BFGS: 304 16:31:50 611.837395 9.779808 BFGS: 305 16:31:50 610.322911 9.756336 BFGS: 306 16:31:50 608.803164 9.732627 BFGS: 307 16:31:50 607.278123 9.708679 BFGS: 308 16:31:50 605.747764 9.684491 BFGS: 309 16:31:50 604.212074 9.660062 BFGS: 310 16:31:50 602.671044 9.635392 BFGS: 311 16:31:50 601.124675 9.610480 BFGS: 312 16:31:50 599.572976 9.585326 BFGS: 313 16:31:50 598.015967 9.559930 BFGS: 314 16:31:50 596.453675 9.534291 BFGS: 315 16:31:50 594.886137 9.508411 BFGS: 316 16:31:51 593.313084 9.484515 BFGS: 317 16:31:51 591.733379 9.464411 BFGS: 318 16:31:51 590.150342 9.444109 BFGS: 319 16:31:51 588.563806 9.423609 BFGS: 320 16:31:51 586.973660 9.402910 BFGS: 321 16:31:51 585.379832 9.382012 BFGS: 322 16:31:51 583.782283 9.360913 BFGS: 323 16:31:51 582.180998 9.339615 BFGS: 324 16:31:51 580.575982 9.318118 BFGS: 325 16:31:51 578.967255 9.296423 BFGS: 326 16:31:51 577.354853 9.274530 BFGS: 327 16:31:51 575.738822 9.252439 BFGS: 328 16:31:51 574.119219 9.230152 BFGS: 329 16:31:51 572.496110 9.207670 BFGS: 330 16:31:51 570.869568 9.184994 BFGS: 331 16:31:51 569.239673 9.162126 BFGS: 332 16:31:51 567.606515 9.139066 BFGS: 333 16:31:51 565.970185 9.115816 BFGS: 334 16:31:51 564.330783 9.092378 BFGS: 335 16:31:52 562.688413 9.068753 BFGS: 336 16:31:52 561.043185 9.044943 BFGS: 337 16:31:52 559.395212 9.020950 BFGS: 338 16:31:52 557.744612 8.996776 BFGS: 339 16:31:52 556.091507 8.972422 BFGS: 340 16:31:52 554.436023 8.947891 BFGS: 341 16:31:52 552.778290 8.923185 BFGS: 342 16:31:52 551.118441 8.898307 BFGS: 343 16:31:52 549.456611 8.873257 BFGS: 344 16:31:52 547.792939 8.848039 BFGS: 345 16:31:52 546.127566 8.822656 BFGS: 346 16:31:52 544.460636 8.797109 BFGS: 347 16:31:52 542.792294 8.771401 BFGS: 348 16:31:52 541.122689 8.745534 BFGS: 349 16:31:52 539.451970 8.719512 BFGS: 350 16:31:53 537.780287 8.693336 BFGS: 351 16:31:53 536.107792 8.667010 BFGS: 352 16:31:53 534.434638 8.640535 BFGS: 353 16:31:53 532.760978 8.613916 BFGS: 354 16:31:53 531.086967 8.587154 BFGS: 355 16:31:53 529.412757 8.560253 BFGS: 356 16:31:53 527.738502 8.533214 BFGS: 357 16:31:53 526.064357 8.506041 BFGS: 358 16:31:53 524.390474 8.478737 BFGS: 359 16:31:53 522.717005 8.451305 BFGS: 360 16:31:53 521.044101 8.423746 BFGS: 361 16:31:53 519.371912 8.396065 BFGS: 362 16:31:53 517.700639 8.368892 BFGS: 363 16:31:53 516.032445 8.344674 BFGS: 364 16:31:53 514.367176 8.320351 BFGS: 365 16:31:53 512.704982 8.295924 BFGS: 366 16:31:54 511.046017 8.271395 BFGS: 367 16:31:54 509.390435 8.246766 BFGS: 368 16:31:54 507.738394 8.222038 BFGS: 369 16:31:54 506.090054 8.197213 BFGS: 370 16:31:54 504.445570 8.172294 BFGS: 371 16:31:54 502.804427 8.150450 BFGS: 372 16:31:54 501.167501 8.128940 BFGS: 373 16:31:54 499.535022 8.108920 BFGS: 374 16:31:54 497.907040 8.089719 BFGS: 375 16:31:54 496.283917 8.070429 BFGS: 376 16:31:54 494.665772 8.051044 BFGS: 377 16:31:54 493.052713 8.031565 BFGS: 378 16:31:54 491.444839 8.011991 BFGS: 379 16:31:54 489.842237 7.992320 BFGS: 380 16:31:54 488.244987 7.972555 BFGS: 381 16:31:54 486.653163 7.952694 BFGS: 382 16:31:54 485.066830 7.932739 BFGS: 383 16:31:54 483.486051 7.912691 BFGS: 384 16:31:54 481.910881 7.892551 BFGS: 385 16:31:54 480.341374 7.872322 BFGS: 386 16:31:55 478.777577 7.852004 BFGS: 387 16:31:55 477.219537 7.831598 BFGS: 388 16:31:55 475.667294 7.811107 BFGS: 389 16:31:55 474.120889 7.790532 BFGS: 390 16:31:55 472.580359 7.769875 BFGS: 391 16:31:55 471.045738 7.749137 BFGS: 392 16:31:55 469.517058 7.728320 BFGS: 393 16:31:55 467.994350 7.707426 BFGS: 394 16:31:55 466.477643 7.686456 BFGS: 395 16:31:55 464.966963 7.665411 BFGS: 396 16:31:55 463.462335 7.644294 BFGS: 397 16:31:56 461.963783 7.623106 BFGS: 398 16:31:56 460.471329 7.601848 BFGS: 399 16:31:56 458.984994 7.580522 BFGS: 400 16:31:56 457.504799 7.559130 BFGS: 401 16:31:56 456.030761 7.537672 BFGS: 402 16:31:56 454.562899 7.516150 BFGS: 403 16:31:57 453.101228 7.494565 BFGS: 404 16:31:57 451.645766 7.472920 BFGS: 405 16:31:57 450.196528 7.451214 BFGS: 406 16:31:57 448.753527 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16:34:53 4.992956 0.379871 BFGS: 1810 16:34:53 4.933533 0.377451 BFGS: 1811 16:34:53 4.874529 0.375037 BFGS: 1812 16:34:53 4.815942 0.372626 BFGS: 1813 16:34:54 4.757771 0.370220 BFGS: 1814 16:34:54 4.700015 0.367818 BFGS: 1815 16:34:54 4.642672 0.365421 BFGS: 1816 16:34:54 4.585742 0.363028 BFGS: 1817 16:34:55 4.529222 0.360639 BFGS: 1818 16:34:55 4.473111 0.358254 BFGS: 1819 16:34:55 4.417408 0.355874 BFGS: 1820 16:34:55 4.362111 0.353498 BFGS: 1821 16:34:55 4.307219 0.351126 BFGS: 1822 16:34:56 4.252731 0.348758 BFGS: 1823 16:34:56 4.198645 0.346394 BFGS: 1824 16:34:56 4.144959 0.344035 BFGS: 1825 16:34:56 4.091673 0.341680 BFGS: 1826 16:34:56 4.038784 0.339329 BFGS: 1827 16:34:56 3.986292 0.336982 BFGS: 1828 16:34:56 3.934195 0.334639 BFGS: 1829 16:34:57 3.882492 0.332300 BFGS: 1830 16:34:57 3.831181 0.329965 BFGS: 1831 16:34:57 3.780260 0.327634 BFGS: 1832 16:34:57 3.729729 0.325307 BFGS: 1833 16:34:57 3.679587 0.322985 BFGS: 1834 16:34:57 3.629830 0.320666 BFGS: 1835 16:34:58 3.580459 0.318351 BFGS: 1836 16:34:58 3.531473 0.316040 BFGS: 1837 16:34:58 3.482868 0.313732 BFGS: 1838 16:34:58 3.434645 0.311429 BFGS: 1839 16:34:58 3.386803 0.309130 BFGS: 1840 16:34:58 3.339338 0.306834 BFGS: 1841 16:34:58 3.292252 0.304542 BFGS: 1842 16:34:58 3.245541 0.302254 BFGS: 1843 16:34:58 3.199205 0.299970 BFGS: 1844 16:34:58 3.153243 0.297689 BFGS: 1845 16:34:58 3.107654 0.295412 BFGS: 1846 16:34:58 3.062435 0.293139 BFGS: 1847 16:34:58 3.017587 0.290870 BFGS: 1848 16:34:58 2.973107 0.288604 BFGS: 1849 16:34:58 2.928995 0.286341 BFGS: 1850 16:34:58 2.885249 0.284083 BFGS: 1851 16:34:58 2.841869 0.281828 BFGS: 1852 16:34:58 2.798853 0.279576 BFGS: 1853 16:34:58 2.756199 0.277328 BFGS: 1854 16:34:59 2.713908 0.275084 BFGS: 1855 16:34:59 2.671978 0.272843 BFGS: 1856 16:34:59 2.630407 0.270606 BFGS: 1857 16:34:59 2.589195 0.268372 BFGS: 1858 16:34:59 2.548340 0.266141 BFGS: 1859 16:34:59 2.507842 0.263914 BFGS: 1860 16:34:59 2.467700 0.261690 BFGS: 1861 16:34:59 2.427912 0.259470 BFGS: 1862 16:34:59 2.388477 0.257253 BFGS: 1863 16:35:00 2.349395 0.255040 BFGS: 1864 16:35:00 2.310665 0.252830 BFGS: 1865 16:35:00 2.272285 0.250623 BFGS: 1866 16:35:00 2.234255 0.248419 BFGS: 1867 16:35:00 2.196573 0.246219 BFGS: 1868 16:35:00 2.159240 0.244022 BFGS: 1869 16:35:00 2.122253 0.241828 BFGS: 1870 16:35:00 2.085611 0.239638 BFGS: 1871 16:35:01 2.049315 0.237450 BFGS: 1872 16:35:01 2.013363 0.235266 BFGS: 1873 16:35:01 1.977755 0.233085 BFGS: 1874 16:35:01 1.942488 0.230908 BFGS: 1875 16:35:01 1.907563 0.228733 BFGS: 1876 16:35:01 1.872979 0.226562 BFGS: 1877 16:35:01 1.838735 0.224394 BFGS: 1878 16:35:01 1.804830 0.222228 BFGS: 1879 16:35:01 1.771262 0.220066 BFGS: 1880 16:35:02 1.738033 0.217907 BFGS: 1881 16:35:02 1.705140 0.215752 BFGS: 1882 16:35:02 1.672583 0.213599 BFGS: 1883 16:35:02 1.640360 0.211449 BFGS: 1884 16:35:02 1.608473 0.209302 BFGS: 1885 16:35:02 1.576918 0.207159 BFGS: 1886 16:35:02 1.545697 0.205018 BFGS: 1887 16:35:02 1.514807 0.202880 BFGS: 1888 16:35:02 1.484249 0.200746 BFGS: 1889 16:35:02 1.454021 0.198614 BFGS: 1890 16:35:02 1.424124 0.196485 BFGS: 1891 16:35:02 1.394555 0.194359 BFGS: 1892 16:35:02 1.365315 0.192236 BFGS: 1893 16:35:02 1.336403 0.190116 BFGS: 1894 16:35:03 1.307818 0.187999 BFGS: 1895 16:35:03 1.279559 0.185885 BFGS: 1896 16:35:03 1.251626 0.183774 BFGS: 1897 16:35:03 1.224018 0.181666 BFGS: 1898 16:35:03 1.196734 0.179560 BFGS: 1899 16:35:03 1.169774 0.177458 BFGS: 1900 16:35:03 1.143137 0.175358 BFGS: 1901 16:35:03 1.116823 0.173261 BFGS: 1902 16:35:03 1.090830 0.171167 BFGS: 1903 16:35:03 1.065159 0.169075 BFGS: 1904 16:35:03 1.039808 0.166987 BFGS: 1905 16:35:03 1.014778 0.164901 BFGS: 1906 16:35:03 0.990066 0.162818 BFGS: 1907 16:35:03 0.965673 0.160738 BFGS: 1908 16:35:03 0.941599 0.158661 BFGS: 1909 16:35:03 0.917842 0.156586 BFGS: 1910 16:35:03 0.894402 0.154515 BFGS: 1911 16:35:03 0.871278 0.152446 BFGS: 1912 16:35:03 0.848470 0.150379 BFGS: 1913 16:35:03 0.825977 0.148316 BFGS: 1914 16:35:04 0.803799 0.146255 BFGS: 1915 16:35:04 0.781935 0.144197 BFGS: 1916 16:35:04 0.760384 0.142141 BFGS: 1917 16:35:04 0.739147 0.140088 BFGS: 1918 16:35:04 0.718221 0.138038 BFGS: 1919 16:35:04 0.697608 0.135991 BFGS: 1920 16:35:04 0.677306 0.133946 BFGS: 1921 16:35:04 0.657314 0.131904 BFGS: 1922 16:35:04 0.637633 0.129865 BFGS: 1923 16:35:05 0.618261 0.127828 BFGS: 1924 16:35:05 0.599199 0.125794 BFGS: 1925 16:35:05 0.580445 0.123762 BFGS: 1926 16:35:05 0.561999 0.121733 BFGS: 1927 16:35:05 0.543861 0.119707 BFGS: 1928 16:35:05 0.526030 0.117684 BFGS: 1929 16:35:05 0.508505 0.115663 BFGS: 1930 16:35:05 0.491286 0.113644 BFGS: 1931 16:35:05 0.474373 0.111628 BFGS: 1932 16:35:06 0.457765 0.109615 BFGS: 1933 16:35:06 0.441461 0.107604 BFGS: 1934 16:35:06 0.425462 0.105596 BFGS: 1935 16:35:06 0.409766 0.103591 BFGS: 1936 16:35:06 0.394372 0.101588 BFGS: 1937 16:35:06 0.379282 0.099587 BFGS: 1938 16:35:06 0.364493 0.097589 BFGS: 1939 16:35:06 0.350006 0.095594 BFGS: 1940 16:35:06 0.335820 0.093601 BFGS: 1941 16:35:07 0.321935 0.091611 BFGS: 1942 16:35:07 0.308349 0.089623 BFGS: 1943 16:35:07 0.295064 0.087638 BFGS: 1944 16:35:07 0.282077 0.085655 BFGS: 1945 16:35:07 0.269389 0.083675 BFGS: 1946 16:35:07 0.257000 0.081697 BFGS: 1947 16:35:07 0.244908 0.079722 BFGS: 1948 16:35:07 0.233113 0.077749 BFGS: 1949 16:35:07 0.221615 0.075779 BFGS: 1950 16:35:07 0.210414 0.073811 BFGS: 1951 16:35:07 0.199509 0.071845 BFGS: 1952 16:35:07 0.188899 0.069882 BFGS: 1953 16:35:07 0.178584 0.067922 BFGS: 1954 16:35:07 0.168563 0.065964 BFGS: 1955 16:35:07 0.158837 0.064008 BFGS: 1956 16:35:07 0.149404 0.062055 BFGS: 1957 16:35:07 0.140265 0.060105 BFGS: 1958 16:35:07 0.131418 0.058156 BFGS: 1959 16:35:07 0.122864 0.056211 BFGS: 1960 16:35:07 0.114601 0.054267 BFGS: 1961 16:35:07 0.106630 0.052326 BFGS: 1962 16:35:07 0.098951 0.050388 BFGS: 1963 16:35:07 0.091561 0.048451 BFGS: 1964 16:35:07 0.084462 0.046518 BFGS: 1965 16:35:07 0.077653 0.044586 BFGS: 1966 16:35:07 0.071132 0.042657 BFGS: 1967 16:35:07 0.064901 0.040731 BFGS: 1968 16:35:07 0.058958 0.038807 BFGS: 1969 16:35:08 0.053304 0.036885 BFGS: 1970 16:35:08 0.047936 0.034966 BFGS: 1971 16:35:08 0.042856 0.033049 BFGS: 1972 16:35:08 0.038063 0.031134 BFGS: 1973 16:35:08 0.033556 0.029222 BFGS: 1974 16:35:08 0.029335 0.027312 BFGS: 1975 16:35:08 0.025399 0.025404 BFGS: 1976 16:35:08 0.021749 0.023499 BFGS: 1977 16:35:08 0.018383 0.021596 BFGS: 1978 16:35:08 0.015301 0.019696 BFGS: 1979 16:35:08 0.012504 0.017798 BFGS: 1980 16:35:08 0.009989 0.015902 BFGS: 1981 16:35:08 0.007758 0.014008 BFGS: 1982 16:35:08 0.005809 0.012117 BFGS: 1983 16:35:08 0.004143 0.010229 BFGS: 1984 16:35:08 0.002758 0.008342 BFGS: 1985 16:35:08 0.001654 0.006459 BFGS: 1986 16:35:08 0.000831 0.004577 BFGS: 1987 16:35:08 0.000289 0.002698 BFGS: 1988 16:35:08 0.000027 0.000822 BFGS: 1989 16:35:08 0.000000 0.000004 BFGS: 1990 16:35:08 0.000000 0.000003 BFGS: 1991 16:35:08 0.000000 0.000001 BFGS: 1992 16:35:08 0.000000 0.000000 BFGS: 1993 16:35:08 -0.000000 0.000000 BFGS: 1994 16:35:08 -0.000000 0.000000 Minimization converged after 1994 steps. Maximum force component: 3.825316172065938e-15 eV/Angstrom Maximum stress component: 8.355341986841139e-18 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.36261956e-32 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.86085743e-01 2.86085743e-01 2.86085743e-01] [7.13914257e-01 7.13914257e-01 2.86085743e-01] [7.13914257e-01 2.86085743e-01 7.13914257e-01] [2.86085743e-01 7.13914257e-01 7.13914257e-01] [7.86085743e-01 7.86085743e-01 7.86085743e-01] [2.13914257e-01 2.13914257e-01 7.86085743e-01] [2.13914257e-01 7.86085743e-01 2.13914257e-01] [7.86085743e-01 2.13914257e-01 2.13914257e-01] [3.39564365e-01 3.39564365e-01 4.99999976e-01] [6.60435635e-01 6.60435635e-01 4.99999976e-01] [6.60435635e-01 3.39564365e-01 5.00000024e-01] [3.39564365e-01 6.60435635e-01 5.00000024e-01] [4.99999976e-01 3.39564365e-01 3.39564365e-01] [4.99999976e-01 6.60435635e-01 6.60435635e-01] [5.00000024e-01 6.60435635e-01 3.39564365e-01] [5.00000024e-01 3.39564365e-01 6.60435635e-01] [3.39564365e-01 4.99999976e-01 3.39564365e-01] [6.60435635e-01 4.99999976e-01 6.60435635e-01] [3.39564365e-01 5.00000024e-01 6.60435635e-01] [6.60435635e-01 5.00000024e-01 3.39564365e-01] [8.39564365e-01 8.39564365e-01 9.99999976e-01] [1.60435635e-01 1.60435635e-01 9.99999976e-01] [1.60435635e-01 8.39564365e-01 2.35452767e-08] [8.39564365e-01 1.60435635e-01 2.35452767e-08] [9.99999976e-01 8.39564365e-01 8.39564365e-01] [9.99999976e-01 1.60435635e-01 1.60435635e-01] [2.35452767e-08 1.60435635e-01 8.39564365e-01] [2.35452767e-08 8.39564365e-01 1.60435635e-01] [8.39564365e-01 9.99999976e-01 8.39564365e-01] [1.60435635e-01 9.99999976e-01 1.60435635e-01] [8.39564365e-01 2.35452767e-08 1.60435635e-01] [1.60435635e-01 2.35452768e-08 8.39564365e-01] [6.13059465e-01 9.34613828e-03 8.30218024e-01] [3.86940535e-01 9.90653862e-01 8.30218024e-01] [3.86940535e-01 9.34613828e-03 1.69781976e-01] [6.13059465e-01 9.90653862e-01 1.69781976e-01] [8.30218024e-01 6.13059465e-01 9.34613828e-03] [8.30218024e-01 3.86940535e-01 9.90653862e-01] [1.69781976e-01 3.86940535e-01 9.34613828e-03] [1.69781976e-01 6.13059465e-01 9.90653862e-01] [9.34613828e-03 8.30218024e-01 6.13059465e-01] [9.90653862e-01 8.30218024e-01 3.86940535e-01] [9.34613828e-03 1.69781976e-01 3.86940535e-01] [9.90653862e-01 1.69781976e-01 6.13059465e-01] [9.34613828e-03 6.13059465e-01 8.30218024e-01] [9.90653862e-01 3.86940535e-01 8.30218024e-01] [9.34613828e-03 3.86940535e-01 1.69781976e-01] [9.90653862e-01 6.13059465e-01 1.69781976e-01] [6.13059465e-01 8.30218024e-01 9.34613828e-03] [3.86940535e-01 8.30218024e-01 9.90653862e-01] [3.86940535e-01 1.69781976e-01 9.34613828e-03] [6.13059465e-01 1.69781976e-01 9.90653862e-01] [8.30218024e-01 9.34613828e-03 6.13059465e-01] [8.30218024e-01 9.90653862e-01 3.86940535e-01] [1.69781976e-01 9.34613828e-03 3.86940535e-01] [1.69781976e-01 9.90653862e-01 6.13059465e-01] [1.13059465e-01 5.09346138e-01 3.30218024e-01] [8.86940535e-01 4.90653862e-01 3.30218024e-01] [8.86940535e-01 5.09346138e-01 6.69781976e-01] [1.13059465e-01 4.90653862e-01 6.69781976e-01] [3.30218024e-01 1.13059465e-01 5.09346138e-01] [3.30218024e-01 8.86940535e-01 4.90653862e-01] [6.69781976e-01 8.86940535e-01 5.09346138e-01] [6.69781976e-01 1.13059465e-01 4.90653862e-01] [5.09346138e-01 3.30218024e-01 1.13059465e-01] [4.90653862e-01 3.30218024e-01 8.86940535e-01] [5.09346138e-01 6.69781976e-01 8.86940535e-01] [4.90653862e-01 6.69781976e-01 1.13059465e-01] [5.09346138e-01 1.13059465e-01 3.30218024e-01] [4.90653862e-01 8.86940535e-01 3.30218024e-01] [5.09346138e-01 8.86940535e-01 6.69781976e-01] [4.90653862e-01 1.13059465e-01 6.69781976e-01] [1.13059465e-01 3.30218024e-01 5.09346138e-01] [8.86940535e-01 3.30218024e-01 4.90653862e-01] [8.86940535e-01 6.69781976e-01 5.09346138e-01] [1.13059465e-01 6.69781976e-01 4.90653862e-01] [3.30218024e-01 5.09346138e-01 1.13059465e-01] [3.30218024e-01 4.90653862e-01 8.86940535e-01] [6.69781976e-01 5.09346138e-01 8.86940535e-01] [6.69781976e-01 4.90653862e-01 1.13059465e-01]] cellpar = Cell([[24.240798265741216, 7.583446990296195e-32, -1.1293082686269803e-32], [-1.9409388871774928e-31, 24.240798265741216, 1.10158842526627e-17], [1.1712000540488962e-32, 1.1015884252663032e-17, 24.240798265741216]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.91265809e-15 -1.91265809e-15 3.82531617e-15] [ 1.91265809e-15 1.91265809e-15 3.82531617e-15] [ 1.91265809e-15 -1.91265809e-15 -3.82531617e-15] [-1.91265809e-15 1.91265809e-15 -3.82531617e-15] [ 3.82531617e-15 -1.91265809e-15 -1.91265809e-15] [ 3.82531617e-15 1.91265809e-15 1.91265809e-15] [-3.82531617e-15 1.91265809e-15 -1.91265809e-15] [-3.82531617e-15 -1.91265809e-15 1.91265809e-15] [-1.91265809e-15 3.82531617e-15 -1.91265809e-15] [ 1.91265809e-15 3.82531617e-15 1.91265809e-15] [-1.91265809e-15 -3.82531617e-15 1.91265809e-15] [ 1.91265809e-15 -3.82531617e-15 -1.91265809e-15] [-1.91265809e-15 -1.91265809e-15 3.82531617e-15] [ 1.91265809e-15 1.91265809e-15 3.82531617e-15] [ 1.91265809e-15 -1.91265809e-15 -3.82531617e-15] [-1.91265809e-15 1.91265809e-15 -3.82531617e-15] [ 3.82531617e-15 -1.91265809e-15 -1.91265809e-15] [ 3.82531617e-15 1.91265809e-15 1.91265809e-15] [-3.82531617e-15 1.91265809e-15 -1.91265809e-15] [-3.82531617e-15 -1.91265809e-15 1.91265809e-15] [-1.91265809e-15 3.82531617e-15 -1.91265809e-15] [ 1.91265809e-15 3.82531617e-15 1.91265809e-15] [-1.91265809e-15 -3.82531617e-15 1.91265809e-15] [ 1.91265809e-15 -3.82531617e-15 -1.91265809e-15] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-8.35534199e-18 -8.35534199e-18 -8.35534199e-18 -6.63408869e-37 6.99206360e-36 1.50591249e-53] energy per atom = -3.249433242805336e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0