element(s): ['C', 'H'] AFLOW prototype label: A19B34_mP106_4_19a_34a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51', 'x52', 'y52', 'z52', 'x53', 'y53', 'z53'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.217', '0.6854774', '0.97864848', '75.4433', '0.2244214', '0.64521308', '0.25440033', '0.21423337', '0.55250781', '0.38027453', '0.12936453', '0.26553692', '0.33145985', '0.31791997', '0.34323149', '0.045568094', '0.098513754', '0.98410242', '0.95372547', '0.23897879', '0.75978159', '0.82592617', '0.21208361', '0.95556287', '0.84380449', '0.31275446', '0.017021167', '0.61081548', '0.197979', '0.040373234', '0.72042929', '0.16563403', '0.23463561', '0.73143352', '0.23886711', '0.35457486', '0.36755872', '0.14433061', '0.30653143', '0.60831987', '0.35118893', '0.61668432', '0.16415908', '0.38189479', '0.42263023', '0.14078556', '0.36466922', '0.32647477', '0.26841503', '0.40112684', '0.1343099', '0.25410595', '0.41262174', '0.058745419', '0.37949804', '0.29562007', '0.087335781', '0.4854038', '0.25593345', '0.27991591', '0.49532271', '0.91753492', '0.75823831', '0.19244295', '0.87936655', '0.47177587', '0.30501679', '0.33929665', '0.87907139', '0.59837969', '0.39109138', '0.085325878', '0.6342642', '0.70855913', '0.51770485', '0.13078007', '0.080334137', '0.12217041', '0.97613271', '0.11082781', '0.92009508', '0.03938457', '0.015420781', '0.92828955', '0.93253488', '0.22235286', '0.69285311', '0.9171036', '0.17854668', '0.69861309', '0.77309944', '0.21797931', '0.36491881', '0.070269702', '0.33337545', '0.20229992', '0.035295056', '0.35497325', '0.40196662', '0.95230983', '0.11126156', '0.32193406', '0.2462028', '0.044629409', '0.28197178', '0.40687959', '0.14330027', '0.1254491', '0.31452311', '0.3346553', '0.73350742', '0.77468745', '0.48911272', '0.12048165', '0.18218427', '0.28157929', '0.61130352', '0.42639409', '0.87753336', '0.076725698', '0.55689693', '0.79257571', '0.28534907', '0.72886826', '0.15135241', '0.59954823', '0.21112139', '0.57847972', '0.17696339', '0.79471124', '0.64272149', '0.18359645', '0.92596437', '0.51822274', '0.9134298', '0.90361871', '0.43276528', '0.3896154', '0.31195161', '0.24114136', '0.30695745', '0.75682942', '0.66680819', '0.55872759', '0.78102789', '0.50938174', '0.62231562', '0.59342576', '0.56535359', '0.4188905', '0.62963967', '0.77943127', '0.51050957', '0.53732483', '0.33324277', '0.354779', '0.51576697', '0.93690072', '0.74014965', '0.40945744', '0.12044833', '0.44530336', '0.62021269'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0.74559967 0.64521308 0.2244214 ] [0.61972547 0.55250781 0.21423337] [0.66854015 0.26553692 0.12936453] [0.95443191 0.34323149 0.31791997] [0.04627453 0.98410242 0.09851375] [0.17407383 0.75978159 0.23897879] [0.15619551 0.95556287 0.21208361] [0.38918452 0.01702117 0.31275446] [0.27957071 0.04037323 0.197979 ] [0.26856648 0.23463561 0.16563403] [0.63244128 0.35457486 0.23886711] [0.39168013 0.30653143 0.14433061] [0.83584092 0.61668432 0.35118893] [0.85921444 0.42263023 0.38189479] [0.73158497 0.32647477 0.36466922] [0.74589405 0.1343099 0.40112684] [0.62050196 0.05874542 0.41262174] [0.5145962 0.08733578 0.29562007] [0.50467729 0.27991591 0.25593345] [0.80755705 0.75823831 0.91753492] [0.69498321 0.47177587 0.87936655] [0.40162031 0.87907139 0.33929665] [0.3657358 0.08532588 0.39109138] [0.86921993 0.51770485 0.70855913] [0.02386729 0.12217041 0.08033414] [0.96061543 0.92009508 0.11082781] [0.06746512 0.92828955 0.01542078] [0.0828964 0.69285311 0.22235286] [0.22690056 0.69861309 0.17854668] [0.9297303 0.36491881 0.21797931] [0.96470494 0.20229992 0.33337545] [0.04769017 0.40196662 0.35497325] [0.7537972 0.32193406 0.11126156] [0.59312041 0.28197178 0.04462941] [0.68547689 0.1254491 0.14330027] [0.22531255 0.73350742 0.3346553 ] [0.81781573 0.12048165 0.48911272] [0.57360591 0.61130352 0.28157929] [0.44310307 0.0767257 0.87753336] [0.27113174 0.28534907 0.79257571] [0.78887861 0.59954823 0.15135241] [0.20528876 0.17696339 0.57847972] [0.07403563 0.18359645 0.64272149] [0.09638129 0.9134298 0.51822274] [0.68804839 0.3896154 0.43276528] [0.24317058 0.30695745 0.24114136] [0.21897211 0.55872759 0.66680819] [0.40657424 0.62231562 0.50938174] [0.37036033 0.4188905 0.56535359] [0.46267517 0.51050957 0.77943127] [0.48423303 0.354779 0.33324277] [0.59054256 0.74014965 0.93690072] [0.37978731 0.44530336 0.12044833]] spacegroup = 4 cell = [[10.9775, 0, 0], [0, 7.689, 0], [-2.8192579179051, 0, 10.856927456345]] ========================================= Step Time Energy fmax BFGS: 0 22:13:39 -470.488601 6.593729 BFGS: 1 22:13:39 -474.433101 5.932549 BFGS: 2 22:13:41 -473.578693 5.920228 BFGS: 3 22:13:41 -475.779257 1.418905 BFGS: 4 22:13:42 -475.686642 2.706274 BFGS: 5 22:13:43 -475.905083 0.816678 BFGS: 6 22:13:44 -475.902039 1.434504 BFGS: 7 22:13:44 -475.942091 0.435473 BFGS: 8 22:13:45 -475.942533 0.826959 BFGS: 9 22:13:46 -475.965803 0.205274 BFGS: 10 22:13:47 -475.974079 0.400572 BFGS: 11 22:13:48 -475.984134 0.362698 BFGS: 12 22:13:50 -475.988842 0.254885 BFGS: 13 22:13:52 -475.994089 0.216477 BFGS: 14 22:13:54 -475.999807 0.274409 BFGS: 15 22:13:55 -476.008850 0.226055 BFGS: 16 22:13:58 -476.026122 0.345564 BFGS: 17 22:13:59 -476.033146 0.310012 BFGS: 18 22:14:00 -476.040663 0.352169 BFGS: 19 22:14:01 -476.050723 0.215495 BFGS: 20 22:14:01 -476.054183 0.255909 BFGS: 21 22:14:03 -476.057576 0.362913 BFGS: 22 22:14:04 -476.062951 0.150906 BFGS: 23 22:14:05 -476.067275 0.245940 BFGS: 24 22:14:06 -476.072935 0.148603 BFGS: 25 22:14:08 -476.077893 0.170952 BFGS: 26 22:14:09 -476.081427 0.269810 BFGS: 27 22:14:11 -476.086265 0.187011 BFGS: 28 22:14:13 -476.087435 0.197992 BFGS: 29 22:14:14 -476.090822 0.209962 BFGS: 30 22:14:15 -476.095609 0.144753 BFGS: 31 22:14:17 -476.098498 0.135838 BFGS: 32 22:14:19 -476.100700 0.071177 BFGS: 33 22:14:20 -476.103457 0.094771 BFGS: 34 22:14:21 -476.106407 0.129678 BFGS: 35 22:14:24 -476.109444 0.097514 BFGS: 36 22:14:26 -476.112621 0.072988 BFGS: 37 22:14:28 -476.115663 0.138423 BFGS: 38 22:14:29 -476.119545 0.130550 BFGS: 39 22:14:31 -476.124137 0.079283 BFGS: 40 22:14:32 -476.128071 0.092859 BFGS: 41 22:14:33 -476.132551 0.122835 BFGS: 42 22:14:35 -476.137351 0.120642 BFGS: 43 22:14:36 -476.142447 0.104623 BFGS: 44 22:14:38 -476.147636 0.084460 BFGS: 45 22:14:39 -476.151181 0.147574 BFGS: 46 22:14:40 -476.157690 0.173400 BFGS: 47 22:14:41 -476.162304 0.093133 BFGS: 48 22:14:42 -476.166916 0.101082 BFGS: 49 22:14:43 -476.171206 0.177467 BFGS: 50 22:14:45 -476.182684 0.293281 BFGS: 51 22:14:47 -476.194116 0.217440 BFGS: 52 22:14:49 -476.206093 0.092501 BFGS: 53 22:14:52 -476.214781 0.112177 BFGS: 54 22:14:54 -476.221228 0.176393 BFGS: 55 22:14:57 -476.225134 0.144136 BFGS: 56 22:14:59 -476.230238 0.069786 BFGS: 57 22:15:01 -476.234088 0.081896 BFGS: 58 22:15:03 -476.237640 0.131948 BFGS: 59 22:15:05 -476.241631 0.130948 BFGS: 60 22:15:06 -476.244635 0.077565 BFGS: 61 22:15:07 -476.248835 0.083312 BFGS: 62 22:15:08 -476.253885 0.194787 BFGS: 63 22:15:10 -476.260183 0.175127 BFGS: 64 22:15:11 -476.264457 0.115819 BFGS: 65 22:15:11 -476.269092 0.086655 BFGS: 66 22:15:12 -476.271505 0.084996 BFGS: 67 22:15:13 -476.275609 0.134474 BFGS: 68 22:15:14 -476.280429 0.192844 BFGS: 69 22:15:16 -476.285353 0.125301 BFGS: 70 22:15:17 -476.290095 0.117317 BFGS: 71 22:15:19 -476.294701 0.151672 BFGS: 72 22:15:20 -476.299116 0.120439 BFGS: 73 22:15:21 -476.303635 0.108346 BFGS: 74 22:15:22 -476.310371 0.104041 BFGS: 75 22:15:23 -476.315575 0.104090 BFGS: 76 22:15:25 -476.320011 0.103095 BFGS: 77 22:15:27 -476.324166 0.108328 BFGS: 78 22:15:29 -476.329674 0.106234 BFGS: 79 22:15:30 -476.334909 0.110079 BFGS: 80 22:15:31 -476.339889 0.111762 BFGS: 81 22:15:33 -476.344904 0.113432 BFGS: 82 22:15:34 -476.350218 0.114756 BFGS: 83 22:15:35 -476.356181 0.113435 BFGS: 84 22:15:36 -476.361468 0.116645 BFGS: 85 22:15:38 -476.366477 0.119980 BFGS: 86 22:15:40 -476.371498 0.126126 BFGS: 87 22:15:40 -476.376178 0.129827 BFGS: 88 22:15:41 -476.381170 0.129917 BFGS: 89 22:15:43 -476.385521 0.135024 BFGS: 90 22:15:44 -476.390413 0.136459 BFGS: 91 22:15:46 -476.394696 0.135808 BFGS: 92 22:15:47 -476.399504 0.135368 BFGS: 93 22:15:48 -476.404373 0.136103 BFGS: 94 22:15:49 -476.409133 0.134429 BFGS: 95 22:15:50 -476.413931 0.133896 BFGS: 96 22:15:51 -476.418690 0.132417 BFGS: 97 22:15:52 -476.424655 0.130105 BFGS: 98 22:15:52 -476.429360 0.127673 BFGS: 99 22:15:54 -476.434100 0.124723 BFGS: 100 22:15:55 -476.438722 0.121987 BFGS: 101 22:15:57 -476.443468 0.118681 BFGS: 102 22:15:58 -476.447992 0.115935 BFGS: 103 22:16:00 -476.452781 0.112108 BFGS: 104 22:16:01 -476.457191 0.109382 BFGS: 105 22:16:02 -476.461965 0.105279 BFGS: 106 22:16:04 -476.466347 0.102564 BFGS: 107 22:16:05 -476.470867 0.099156 BFGS: 108 22:16:06 -476.475400 0.094642 BFGS: 109 22:16:07 -476.479826 0.092954 BFGS: 110 22:16:09 -476.484230 0.091993 BFGS: 111 22:16:11 -476.488753 0.091043 BFGS: 112 22:16:11 -476.493094 0.090556 BFGS: 113 22:16:13 -476.497591 0.091522 BFGS: 114 22:16:14 -476.501983 0.092326 BFGS: 115 22:16:15 -476.506476 0.093106 BFGS: 116 22:16:17 -476.510341 0.093720 BFGS: 117 22:16:19 -476.514837 0.094178 BFGS: 118 22:16:20 -476.519313 0.094610 BFGS: 119 22:16:21 -476.523839 0.094971 BFGS: 120 22:16:22 -476.528362 0.095219 BFGS: 121 22:16:24 -476.532928 0.095380 BFGS: 122 22:16:26 -476.537499 0.095423 BFGS: 123 22:16:27 -476.542110 0.095377 BFGS: 124 22:16:28 -476.546732 0.095215 BFGS: 125 22:16:29 -476.551394 0.094964 BFGS: 126 22:16:30 -476.556070 0.094600 BFGS: 127 22:16:32 -476.560787 0.094146 BFGS: 128 22:16:34 -476.565522 0.094557 BFGS: 129 22:16:36 -476.570298 0.096543 BFGS: 130 22:16:38 -476.575093 0.098403 BFGS: 131 22:16:40 -476.580262 0.100158 BFGS: 132 22:16:41 -476.585120 0.101789 BFGS: 133 22:16:42 -476.590337 0.103327 BFGS: 134 22:16:43 -476.595268 0.104734 BFGS: 135 22:16:44 -476.600258 0.106031 BFGS: 136 22:16:46 -476.605259 0.107181 BFGS: 137 22:16:48 -476.610318 0.108187 BFGS: 138 22:16:49 -476.615327 0.108481 BFGS: 139 22:16:51 -476.620458 0.109706 BFGS: 140 22:16:53 -476.625540 0.110474 BFGS: 141 22:16:55 -476.630741 0.110817 BFGS: 142 22:16:56 -476.635914 0.111590 BFGS: 143 22:16:57 -476.641151 0.111837 BFGS: 144 22:16:59 -476.646441 0.112127 BFGS: 145 22:17:01 -476.651777 0.112342 BFGS: 146 22:17:02 -476.657182 0.112486 BFGS: 147 22:17:04 -476.662326 0.112526 BFGS: 148 22:17:06 -476.667844 0.112461 BFGS: 149 22:17:07 -476.673400 0.112280 BFGS: 150 22:17:08 -476.678697 0.111992 BFGS: 151 22:17:09 -476.684370 0.111579 BFGS: 152 22:17:11 -476.690110 0.111040 BFGS: 153 22:17:11 -476.695897 0.110381 BFGS: 154 22:17:13 -476.701754 0.109603 BFGS: 155 22:17:13 -476.707655 0.108700 BFGS: 156 22:17:14 -476.713624 0.107648 BFGS: 157 22:17:16 -476.719581 0.106763 BFGS: 158 22:17:17 -476.725684 0.105425 BFGS: 159 22:17:18 -476.731721 0.107569 BFGS: 160 22:17:19 -476.737927 0.109776 BFGS: 161 22:17:20 -476.744091 0.111833 BFGS: 162 22:17:22 -476.750405 0.113892 BFGS: 163 22:17:23 -476.756693 0.115819 BFGS: 164 22:17:25 -476.763105 0.117697 BFGS: 165 22:17:27 -476.769512 0.119447 BFGS: 166 22:17:28 -476.776006 0.121107 BFGS: 167 22:17:30 -476.782413 0.122790 BFGS: 168 22:17:31 -476.788975 0.124152 BFGS: 169 22:17:32 -476.795476 0.125671 BFGS: 170 22:17:32 -476.802060 0.126910 BFGS: 171 22:17:34 -476.808682 0.128081 BFGS: 172 22:17:35 -476.815350 0.129046 BFGS: 173 22:17:36 -476.822050 0.129835 BFGS: 174 22:17:38 -476.828783 0.130408 BFGS: 175 22:17:38 -476.835538 0.130770 BFGS: 176 22:17:39 -476.842312 0.130902 BFGS: 177 22:17:41 -476.849082 0.130806 BFGS: 178 22:17:43 -476.855827 0.130554 BFGS: 179 22:17:45 -476.862571 0.149331 BFGS: 180 22:17:46 -476.869406 0.128489 BFGS: 181 22:17:48 -476.875996 0.126659 BFGS: 182 22:17:49 -476.882757 0.146347 BFGS: 183 22:17:50 -476.889509 0.122408 BFGS: 184 22:17:52 -476.896089 0.119615 BFGS: 185 22:17:53 -476.902778 0.137940 BFGS: 186 22:17:54 -476.909442 0.113207 BFGS: 187 22:17:55 -476.915965 0.109372 BFGS: 188 22:17:56 -476.922594 0.125758 BFGS: 189 22:17:57 -476.929228 0.104899 BFGS: 190 22:17:59 -476.935774 0.105544 BFGS: 191 22:18:01 -476.942474 0.105904 BFGS: 192 22:18:02 -476.948914 0.106007 BFGS: 193 22:18:04 -476.954532 0.105768 BFGS: 194 22:18:06 -476.958782 0.105986 BFGS: 195 22:18:07 -476.964194 0.105323 BFGS: 196 22:18:09 -476.969846 0.104258 BFGS: 197 22:18:10 -476.976041 0.102917 BFGS: 198 22:18:11 -476.982441 0.101920 BFGS: 199 22:18:13 -476.989058 0.100357 BFGS: 200 22:18:13 -476.996624 0.098197 BFGS: 201 22:18:14 -477.003833 0.095437 BFGS: 202 22:18:15 -477.012663 0.092077 BFGS: 203 22:18:17 -477.020557 0.089066 BFGS: 204 22:18:18 -477.029433 0.093464 BFGS: 205 22:18:20 -477.037298 0.094484 BFGS: 206 22:18:21 -477.047774 0.101662 BFGS: 207 22:18:23 -477.058257 0.122229 BFGS: 208 22:18:24 -477.069200 0.132186 BFGS: 209 22:18:26 -477.075673 0.129128 BFGS: 210 22:18:27 -477.080868 0.120615 BFGS: 211 22:18:28 -477.088938 0.112015 BFGS: 212 22:18:30 -477.096715 0.102415 BFGS: 213 22:18:31 -477.103006 0.093095 BFGS: 214 22:18:33 -477.112911 0.074789 BFGS: 215 22:18:34 -477.118970 0.068460 BFGS: 216 22:18:36 -477.122198 0.064340 BFGS: 217 22:18:38 -477.125135 0.060528 BFGS: 218 22:18:40 -477.128003 0.067917 BFGS: 219 22:18:41 -477.130633 0.073593 BFGS: 220 22:18:43 -477.133036 0.077616 BFGS: 221 22:18:46 -477.135477 0.080391 BFGS: 222 22:18:48 -477.138026 0.082010 BFGS: 223 22:18:50 -477.140824 0.082794 BFGS: 224 22:18:53 -477.143742 0.082750 BFGS: 225 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4796 23:41:01 -477.622589 0.033373 BFGS: 4797 23:41:02 -477.622639 0.021543 BFGS: 4798 23:41:03 -477.622606 0.018700 BFGS: 4799 23:41:04 -477.622630 0.013083 BFGS: 4800 23:41:04 -477.622589 0.033333 BFGS: 4801 23:41:05 -477.622641 0.009402 BFGS: 4802 23:41:06 -477.622643 0.018715 BFGS: 4803 23:41:07 -477.622643 0.008714 BFGS: 4804 23:41:08 -477.622644 0.008277 BFGS: 4805 23:41:09 -477.622589 0.033371 BFGS: 4806 23:41:09 -477.622639 0.021531 BFGS: 4807 23:41:10 -477.622606 0.018625 BFGS: 4808 23:41:12 -477.622630 0.013055 BFGS: 4809 23:41:14 -477.622589 0.033332 BFGS: 4810 23:41:16 -477.622641 0.009389 BFGS: 4811 23:41:18 -477.622643 0.018764 BFGS: 4812 23:41:19 -477.622643 0.008704 BFGS: 4813 23:41:20 -477.622644 0.008270 BFGS: 4814 23:41:20 -477.622589 0.033377 BFGS: 4815 23:41:21 -477.622639 0.021546 BFGS: 4816 23:41:23 -477.622606 0.018645 BFGS: 4817 23:41:24 -477.622630 0.013060 BFGS: 4818 23:41:25 -477.622589 0.033336 BFGS: 4819 23:41:26 -477.622641 0.009391 BFGS: 4820 23:41:27 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-477.622630 0.013058 BFGS: 9858 00:16:03 -477.622589 0.033336 BFGS: 9859 00:16:03 -477.622641 0.009391 BFGS: 9860 00:16:03 -477.622643 0.018759 BFGS: 9861 00:16:04 -477.622643 0.008705 BFGS: 9862 00:16:04 -477.622644 0.008269 BFGS: 9863 00:16:04 -477.622589 0.033380 BFGS: 9864 00:16:04 -477.622639 0.021548 BFGS: 9865 00:16:04 -477.622605 0.018738 BFGS: 9866 00:16:04 -477.622630 0.013102 BFGS: 9867 00:16:04 -477.622589 0.033333 BFGS: 9868 00:16:05 -477.622641 0.009412 BFGS: 9869 00:16:05 -477.622643 0.018682 BFGS: 9870 00:16:05 -477.622643 0.008721 BFGS: 9871 00:16:05 -477.622644 0.008284 BFGS: 9872 00:16:05 -477.622589 0.033379 BFGS: 9873 00:16:05 -477.622639 0.021519 BFGS: 9874 00:16:05 -477.622606 0.018616 BFGS: 9875 00:16:06 -477.622630 0.013050 BFGS: 9876 00:16:06 -477.622589 0.033336 BFGS: 9877 00:16:06 -477.622641 0.009386 BFGS: 9878 00:16:06 -477.622643 0.018771 BFGS: 9879 00:16:06 -477.622643 0.008702 BFGS: 9880 00:16:06 -477.622644 0.008267 BFGS: 9881 00:16:06 -477.622589 0.033387 BFGS: 9882 00:16:07 -477.622639 0.021553 BFGS: 9883 00:16:07 -477.622606 0.018641 BFGS: 9884 00:16:07 -477.622630 0.013060 BFGS: 9885 00:16:07 -477.622589 0.033334 BFGS: 9886 00:16:07 -477.622641 0.009392 BFGS: 9887 00:16:07 -477.622643 0.018754 BFGS: 9888 00:16:07 -477.622643 0.008706 BFGS: 9889 00:16:08 -477.622644 0.008271 BFGS: 9890 00:16:08 -477.622589 0.033380 BFGS: 9891 00:16:08 -477.622639 0.021543 BFGS: 9892 00:16:08 -477.622606 0.018636 BFGS: 9893 00:16:08 -477.622630 0.013057 BFGS: 9894 00:16:08 -477.622589 0.033336 BFGS: 9895 00:16:08 -477.622641 0.009391 BFGS: 9896 00:16:09 -477.622643 0.018761 BFGS: 9897 00:16:09 -477.622643 0.008703 BFGS: 9898 00:16:09 -477.622644 0.008269 BFGS: 9899 00:16:09 -477.622589 0.033378 BFGS: 9900 00:16:09 -477.622639 0.021546 BFGS: 9901 00:16:09 -477.622605 0.018730 BFGS: 9902 00:16:09 -477.622630 0.013095 BFGS: 9903 00:16:10 -477.622589 0.033338 BFGS: 9904 00:16:10 -477.622641 0.009407 BFGS: 9905 00:16:10 -477.622643 0.018696 BFGS: 9906 00:16:10 -477.622643 0.008718 BFGS: 9907 00:16:10 -477.622644 0.008281 BFGS: 9908 00:16:10 -477.622589 0.033382 BFGS: 9909 00:16:11 -477.622639 0.021524 BFGS: 9910 00:16:11 -477.622606 0.018620 BFGS: 9911 00:16:11 -477.622630 0.013050 BFGS: 9912 00:16:11 -477.622589 0.033337 BFGS: 9913 00:16:11 -477.622641 0.009388 BFGS: 9914 00:16:11 -477.622643 0.018771 BFGS: 9915 00:16:11 -477.622643 0.008702 BFGS: 9916 00:16:12 -477.622644 0.008268 BFGS: 9917 00:16:12 -477.622589 0.033382 BFGS: 9918 00:16:12 -477.622639 0.021550 BFGS: 9919 00:16:12 -477.622606 0.018639 BFGS: 9920 00:16:12 -477.622630 0.013057 BFGS: 9921 00:16:12 -477.622589 0.033337 BFGS: 9922 00:16:12 -477.622641 0.009391 BFGS: 9923 00:16:13 -477.622643 0.018760 BFGS: 9924 00:16:13 -477.622643 0.008704 BFGS: 9925 00:16:13 -477.622644 0.008270 BFGS: 9926 00:16:13 -477.622589 0.033382 BFGS: 9927 00:16:13 -477.622639 0.021547 BFGS: 9928 00:16:13 -477.622606 0.018639 BFGS: 9929 00:16:13 -477.622630 0.013058 BFGS: 9930 00:16:14 -477.622589 0.033338 BFGS: 9931 00:16:14 -477.622641 0.009390 BFGS: 9932 00:16:14 -477.622643 0.018760 BFGS: 9933 00:16:14 -477.622643 0.008705 BFGS: 9934 00:16:14 -477.622644 0.008270 BFGS: 9935 00:16:14 -477.622589 0.033383 BFGS: 9936 00:16:14 -477.622639 0.021546 BFGS: 9937 00:16:15 -477.622606 0.018642 BFGS: 9938 00:16:15 -477.622630 0.013058 BFGS: 9939 00:16:15 -477.622589 0.033337 BFGS: 9940 00:16:15 -477.622641 0.009391 BFGS: 9941 00:16:15 -477.622643 0.018759 BFGS: 9942 00:16:15 -477.622643 0.008704 BFGS: 9943 00:16:15 -477.622644 0.008270 BFGS: 9944 00:16:16 -477.622589 0.033382 BFGS: 9945 00:16:16 -477.622639 0.021545 BFGS: 9946 00:16:16 -477.622605 0.018742 BFGS: 9947 00:16:16 -477.622630 0.013101 BFGS: 9948 00:16:16 -477.622589 0.033338 BFGS: 9949 00:16:16 -477.622641 0.009411 BFGS: 9950 00:16:16 -477.622643 0.018688 BFGS: 9951 00:16:17 -477.622643 0.008720 BFGS: 9952 00:16:17 -477.622644 0.008283 BFGS: 9953 00:16:17 -477.622589 0.033379 BFGS: 9954 00:16:17 -477.622639 0.021521 BFGS: 9955 00:16:17 -477.622606 0.018618 BFGS: 9956 00:16:17 -477.622630 0.013050 BFGS: 9957 00:16:17 -477.622589 0.033336 BFGS: 9958 00:16:18 -477.622641 0.009386 BFGS: 9959 00:16:18 -477.622643 0.018773 BFGS: 9960 00:16:18 -477.622643 0.008702 BFGS: 9961 00:16:18 -477.622644 0.008268 BFGS: 9962 00:16:18 -477.622589 0.033389 BFGS: 9963 00:16:18 -477.622639 0.021550 BFGS: 9964 00:16:19 -477.622606 0.018646 BFGS: 9965 00:16:19 -477.622630 0.013058 BFGS: 9966 00:16:19 -477.622589 0.033341 BFGS: 9967 00:16:19 -477.622641 0.009391 BFGS: 9968 00:16:19 -477.622643 0.018761 BFGS: 9969 00:16:19 -477.622643 0.008704 BFGS: 9970 00:16:19 -477.622644 0.008269 BFGS: 9971 00:16:20 -477.622589 0.033382 BFGS: 9972 00:16:20 -477.622639 0.021546 BFGS: 9973 00:16:20 -477.622606 0.018639 BFGS: 9974 00:16:20 -477.622630 0.013059 BFGS: 9975 00:16:20 -477.622589 0.033339 BFGS: 9976 00:16:20 -477.622641 0.009391 BFGS: 9977 00:16:20 -477.622643 0.018758 BFGS: 9978 00:16:21 -477.622643 0.008704 BFGS: 9979 00:16:21 -477.622644 0.008270 BFGS: 9980 00:16:21 -477.622589 0.033381 BFGS: 9981 00:16:21 -477.622639 0.021545 BFGS: 9982 00:16:21 -477.622605 0.018727 BFGS: 9983 00:16:21 -477.622630 0.013095 BFGS: 9984 00:16:21 -477.622589 0.033338 BFGS: 9985 00:16:22 -477.622641 0.009408 BFGS: 9986 00:16:22 -477.622643 0.018696 BFGS: 9987 00:16:22 -477.622643 0.008716 BFGS: 9988 00:16:22 -477.622644 0.008281 BFGS: 9989 00:16:22 -477.622589 0.033387 BFGS: 9990 00:16:22 -477.622639 0.021523 BFGS: 9991 00:16:22 -477.622606 0.018624 BFGS: 9992 00:16:23 -477.622630 0.013051 BFGS: 9993 00:16:23 -477.622589 0.033339 BFGS: 9994 00:16:23 -477.622641 0.009387 BFGS: 9995 00:16:23 -477.622643 0.018772 BFGS: 9996 00:16:23 -477.622643 0.008702 BFGS: 9997 00:16:23 -477.622644 0.008268 BFGS: 9998 00:16:23 -477.622589 0.033382 BFGS: 9999 00:16:24 -477.622639 0.021550 BFGS: 10000 00:16:24 -477.622606 0.018640 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.019803438700302895 eV/Angstrom Maximum stress component: 0.00011220984679639145 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[7.71864065e-01 6.73551239e-01 2.01491770e-01] [2.28135935e-01 1.73551239e-01 7.98508230e-01] [6.37488672e-01 5.85417749e-01 2.06245989e-01] [3.62511328e-01 8.54177485e-02 7.93754011e-01] [6.73207978e-01 2.52733371e-01 1.06212326e-01] [3.26792022e-01 7.52733371e-01 8.93787674e-01] [9.62240670e-01 3.13257111e-01 2.96678261e-01] [3.77593295e-02 8.13257111e-01 7.03321739e-01] [3.15656387e-02 1.21738980e-02 7.95667768e-02] [9.68434361e-01 5.12173898e-01 9.20433223e-01] [1.61159529e-01 7.20040863e-01 2.01528300e-01] [8.38840471e-01 2.20040863e-01 7.98471700e-01] [1.52050445e-01 9.47980501e-01 2.08522933e-01] [8.47949555e-01 4.47980501e-01 7.91477067e-01] [3.95812907e-01 9.92652405e-01 3.29855612e-01] [6.04187093e-01 4.92652405e-01 6.70144388e-01] [2.79740238e-01 4.31259591e-02 1.91142063e-01] [7.20259762e-01 5.43125959e-01 8.08857937e-01] [2.70812869e-01 2.70799031e-01 1.82817919e-01] [7.29187131e-01 7.70799031e-01 8.17182081e-01] [6.48834860e-01 3.63740995e-01 2.45858357e-01] [3.51165140e-01 8.63740995e-01 7.54141643e-01] [3.98065855e-01 3.56657599e-01 1.53522090e-01] [6.01934145e-01 8.56657599e-01 8.46477910e-01] [8.71843515e-01 6.44171073e-01 3.58158369e-01] [1.28156485e-01 1.44171073e-01 6.41841631e-01] [8.90428541e-01 4.23555999e-01 4.01108620e-01] [1.09571459e-01 9.23555999e-01 5.98891380e-01] [7.56213197e-01 3.29167678e-01 3.95724533e-01] [2.43786803e-01 8.29167678e-01 6.04275467e-01] [7.70788438e-01 1.04501832e-01 4.25212920e-01] [2.29211562e-01 6.04501832e-01 5.74787080e-01] [6.39975485e-01 1.60944433e-02 4.42372654e-01] [3.60024515e-01 5.16094443e-01 5.57627346e-01] [5.25904005e-01 6.80004621e-02 3.02472319e-01] [4.74095995e-01 5.68000462e-01 6.97527681e-01] [5.20260755e-01 2.94310490e-01 2.80242914e-01] [4.79739245e-01 7.94310490e-01 7.19757086e-01] [8.09579676e-01 8.13401869e-01 9.05385068e-01] [1.90420324e-01 3.13401869e-01 9.46149319e-02] [6.99715896e-01 4.90254244e-01 9.08032525e-01] [3.00284104e-01 9.90254244e-01 9.19674751e-02] [4.01426623e-01 8.39973748e-01 3.46324662e-01] [5.98573377e-01 3.39973748e-01 6.53675338e-01] [3.80971352e-01 6.01606443e-02 4.27712213e-01] [6.19028648e-01 5.60160644e-01 5.72287787e-01] [8.62524434e-01 4.89887783e-01 6.86424741e-01] [1.37475566e-01 9.89887783e-01 3.13575259e-01] [2.44684215e-02 1.66052229e-01 7.56158929e-02] [9.75531579e-01 6.66052229e-01 9.24384107e-01] [9.45650003e-01 9.53373954e-01 9.97002439e-02] [5.43499971e-02 4.53373954e-01 9.00299756e-01] [4.13977281e-02 9.61247374e-01 9.74230080e-01] [9.58602272e-01 4.61247374e-01 2.57699201e-02] [7.12101125e-02 6.57119707e-01 2.04349573e-01] [9.28789888e-01 1.57119707e-01 7.95650427e-01] [1.83961504e-01 6.77410410e-01 1.00334882e-01] [8.16038496e-01 1.77410410e-01 8.99665118e-01] [9.03807689e-01 3.16329142e-01 1.83200624e-01] [9.61923108e-02 8.16329142e-01 8.16799376e-01] [9.78232605e-01 1.66150346e-01 3.32133443e-01] [2.17673945e-02 6.66150346e-01 6.67866557e-01] [5.28532096e-02 3.80128552e-01 3.02012596e-01] [9.47146790e-01 8.80128552e-01 6.97987404e-01] [7.63995963e-01 2.96700610e-01 8.85770439e-02] [2.36004037e-01 7.96700610e-01 9.11422956e-01] [5.98217936e-01 2.85431989e-01 8.34370332e-03] [4.01782064e-01 7.85431989e-01 9.91656297e-01] [6.75089637e-01 1.00379464e-01 1.25139797e-01] [3.24910363e-01 6.00379464e-01 8.74860203e-01] [2.34378600e-01 6.67995936e-01 2.94373784e-01] [7.65621400e-01 1.67995936e-01 7.05626216e-01] [8.45436823e-01 7.79572030e-02 5.24120440e-01] [1.54563177e-01 5.77957203e-01 4.75879560e-01] [6.02281830e-01 6.60076024e-01 2.88419925e-01] [3.97718170e-01 1.60076024e-01 7.11580075e-01] [4.29520371e-01 1.03939401e-01 9.00056117e-01] [5.70479629e-01 6.03939401e-01 9.99438832e-02] [2.38502326e-01 3.23700773e-01 8.24813613e-01] [7.61497674e-01 8.23700773e-01 1.75186387e-01] [8.06124228e-01 6.02692971e-01 1.17091482e-01] [1.93875772e-01 1.02692971e-01 8.82908518e-01] [1.62060418e-01 2.17882870e-01 5.58088381e-01] [8.37939582e-01 7.17882870e-01 4.41911619e-01] [3.80702782e-02 2.05012539e-01 6.45390794e-01] [9.61929722e-01 7.05012539e-01 3.54609206e-01] [5.10973209e-02 9.14064358e-01 4.87126540e-01] [9.48902679e-01 4.14064358e-01 5.12873460e-01] [7.23311807e-01 3.91593359e-01 4.84346722e-01] [2.76688193e-01 8.91593359e-01 5.15653278e-01] [2.58287563e-01 3.25333065e-01 2.85986194e-01] [7.41712437e-01 8.25333065e-01 7.14013806e-01] [2.03479066e-01 5.37382737e-01 6.66500448e-01] [7.96520934e-01 3.73827371e-02 3.33499552e-01] [3.81188048e-01 5.73489859e-01 4.59743412e-01] [6.18811952e-01 7.34898594e-02 5.40256588e-01] [3.51421510e-01 3.62958217e-01 5.45795292e-01] [6.48578490e-01 8.62958217e-01 4.54204708e-01] [4.59259424e-01 5.00594706e-01 7.95109147e-01] [5.40740576e-01 5.94705586e-04 2.04890853e-01] [5.13192077e-01 3.58777964e-01 3.82300510e-01] [4.86807923e-01 8.58777964e-01 6.17699490e-01] [5.92086803e-01 8.06002020e-01 9.51659041e-01] [4.07913197e-01 3.06002020e-01 4.83409590e-02] [3.91689746e-01 5.10611240e-01 1.49575515e-01] [6.08310254e-01 1.06112401e-02 8.50424485e-01]] cellpar = Cell([[10.715221473531384, 4.1850656506733756e-19, 0.200705435512689], [3.6016772786525832e-19, 6.8836810736803935, 8.95402920777817e-18], [-2.5464731092942214, 1.2609623046359376e-17, 8.843081816900805]]) forces = [[-1.15284173e-04 3.53248509e-05 -2.34197664e-04] [ 1.15284173e-04 3.53248509e-05 2.34197664e-04] [-2.41605456e-06 -3.09127604e-06 1.85716285e-06] [ 2.41605456e-06 -3.09127604e-06 -1.85716285e-06] [ 2.14652097e-06 4.11906726e-06 3.51693012e-06] [-2.14652097e-06 4.11906726e-06 -3.51693012e-06] [ 1.68909181e-06 -1.28889060e-05 -1.68476287e-05] [-1.68909181e-06 -1.28889060e-05 1.68476287e-05] [ 1.96101928e-06 4.75938067e-07 -2.72013118e-07] [-1.96101928e-06 4.75938067e-07 2.72013118e-07] [ 2.07492029e-06 8.26206246e-07 -2.21183031e-06] [-2.07492029e-06 8.26206246e-07 2.21183031e-06] [ 3.84380536e-06 -1.72369418e-06 2.70815418e-06] [-3.84380536e-06 -1.72369418e-06 -2.70815418e-06] [-2.53666161e-03 -9.01448123e-04 3.72507628e-04] [ 2.53666161e-03 -9.01448123e-04 -3.72507628e-04] [-5.80000533e-05 -1.38155064e-06 -1.85785050e-05] [ 5.80000533e-05 -1.38155064e-06 1.85785050e-05] [ 6.45982848e-07 -7.90545690e-06 -4.04125712e-06] [-6.45982848e-07 -7.90545690e-06 4.04125712e-06] [ 1.88450228e-04 7.65926010e-05 -1.04081163e-04] [-1.88450228e-04 7.65926010e-05 1.04081163e-04] [-7.39586542e-05 4.41944628e-05 -1.91533503e-04] [ 7.39586542e-05 4.41944628e-05 1.91533503e-04] [ 4.99362270e-04 -1.28362910e-03 1.46058780e-03] [-4.99362270e-04 -1.28362910e-03 -1.46058780e-03] [-1.07005188e-05 -2.46317510e-04 -8.99366050e-06] [ 1.07005188e-05 -2.46317510e-04 8.99366050e-06] [-1.52989513e-05 -8.43121131e-06 -9.63155994e-06] [ 1.52989513e-05 -8.43121131e-06 9.63155994e-06] [ 5.19470214e-05 9.56184016e-06 2.57180292e-05] [-5.19470214e-05 9.56184016e-06 -2.57180292e-05] [ 1.48274859e-03 -6.14272325e-04 2.15217582e-03] [-1.48274859e-03 -6.14272325e-04 -2.15217582e-03] [-2.44750350e-03 1.90559337e-02 5.06177755e-03] [ 2.44750350e-03 1.90559337e-02 -5.06177755e-03] [ 2.52564519e-04 2.35212845e-03 -1.02058972e-03] [-2.52564519e-04 2.35212845e-03 1.02058972e-03] [-3.08587804e-06 2.58004564e-06 -2.43766353e-06] [ 3.08587804e-06 2.58004564e-06 2.43766353e-06] [ 7.99061963e-07 1.75362500e-06 1.84698079e-06] [-7.99061963e-07 1.75362500e-06 -1.84698079e-06] [-4.07585034e-05 -3.98597755e-05 9.57616186e-06] [ 4.07585034e-05 -3.98597755e-05 -9.57616186e-06] [-4.88122496e-05 -6.46841185e-07 2.87905624e-05] [ 4.88122496e-05 -6.46841185e-07 -2.87905624e-05] [ 1.02608591e-06 -8.88341796e-07 -1.01350172e-06] [-1.02608591e-06 -8.88341796e-07 1.01350172e-06] [-2.24911401e-06 1.10480534e-06 -2.75936870e-06] [ 2.24911401e-06 1.10480534e-06 2.75936870e-06] [-1.53739971e-07 2.09581840e-06 5.82614969e-07] [ 1.53739971e-07 2.09581840e-06 -5.82614969e-07] [-1.28727067e-06 5.17472334e-07 7.43940441e-07] [ 1.28727067e-06 5.17472334e-07 -7.43940441e-07] [ 1.64526344e-06 -1.21106316e-06 1.29303107e-06] [-1.64526344e-06 -1.21106316e-06 -1.29303107e-06] [-3.77901351e-07 -7.55136242e-07 -1.52836710e-06] [ 3.77901351e-07 -7.55136242e-07 1.52836710e-06] [ 2.01770762e-06 -2.61776821e-07 1.25896093e-06] [-2.01770762e-06 -2.61776821e-07 -1.25896093e-06] [ 9.72089723e-07 -9.23206964e-07 5.35282620e-08] [-9.72089723e-07 -9.23206964e-07 -5.35282620e-08] [ 2.17644188e-07 4.11197528e-06 8.16153077e-07] [-2.17644188e-07 4.11197528e-06 -8.16153077e-07] [-3.74848608e-07 -9.48691361e-07 -1.63262864e-07] [ 3.74848608e-07 -9.48691361e-07 1.63262864e-07] [-4.38217540e-07 4.49506925e-07 -3.94765190e-06] [ 4.38217540e-07 4.49506925e-07 3.94765190e-06] [-1.52207004e-08 -2.58961811e-06 -1.48020236e-06] [ 1.52207004e-08 -2.58961811e-06 1.48020236e-06] [-2.50553171e-06 -1.07665971e-06 1.58585721e-06] [ 2.50553171e-06 -1.07665971e-06 -1.58585721e-06] [-2.11678027e-06 5.39599020e-07 -1.37850808e-06] [ 2.11678027e-06 5.39599020e-07 1.37850808e-06] [ 5.57736067e-07 -9.93836913e-07 -5.26578436e-07] [-5.57736067e-07 -9.93836913e-07 5.26578436e-07] [-1.14740920e-06 1.59415872e-06 1.19370834e-06] [ 1.14740920e-06 1.59415872e-06 -1.19370834e-06] [ 5.29683800e-07 -2.88512915e-07 5.21443806e-06] [-5.29683800e-07 -2.88512915e-07 -5.21443806e-06] [-9.87108898e-07 3.57203912e-07 -5.16961212e-06] [ 9.87108898e-07 3.57203912e-07 5.16961212e-06] [ 1.62467956e-05 1.05078268e-05 -2.02431070e-05] [-1.62467956e-05 1.05078268e-05 2.02431070e-05] [-3.05693068e-05 1.26440178e-05 3.68594004e-06] [ 3.05693068e-05 1.26440178e-05 -3.68594004e-06] [ 3.73948040e-04 1.49346685e-03 1.20254114e-03] [-3.73948040e-04 1.49346685e-03 -1.20254114e-03] [ 3.40181350e-06 -4.27117272e-06 -3.16583333e-06] [-3.40181350e-06 -4.27117272e-06 3.16583333e-06] [-3.44746277e-06 -3.88183996e-06 -2.52098223e-06] [ 3.44746277e-06 -3.88183996e-06 2.52098223e-06] [-1.07475606e-06 1.73778541e-06 3.32740341e-07] [ 1.07475606e-06 1.73778541e-06 -3.32740341e-07] [-1.51478790e-05 -1.53088161e-06 -6.31474404e-05] [ 1.51478790e-05 -1.53088161e-06 6.31474404e-05] [-1.84480615e-05 -2.89410205e-05 -3.44372075e-05] [ 1.84480615e-05 -2.89410205e-05 3.44372075e-05] [-1.23872267e-04 -1.37862979e-04 2.60416794e-04] [ 1.23872267e-04 -1.37862979e-04 -2.60416794e-04] [ 3.07235750e-03 -1.98034387e-02 -6.14652242e-03] [-3.07235750e-03 -1.98034387e-02 6.14652242e-03] [ 1.18683902e-06 -7.49365292e-07 1.51028682e-06] [-1.18683902e-06 -7.49365292e-07 -1.51028682e-06] [ 9.41482000e-07 -4.09198856e-07 -2.08967711e-06] [-9.41482000e-07 -4.09198856e-07 2.08967711e-06]] stress = [-1.45890909e-05 1.12209847e-04 5.55410227e-06 8.54520823e-25 -9.36972479e-06 3.07707332e-24] energy per atom = -4.470857623709873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0