element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 13:17:05 -111.355570 21.304090 BFGS: 1 13:17:06 -114.558467 21.216827 BFGS: 2 13:17:06 -117.583230 20.702047 BFGS: 3 13:17:06 -120.641980 20.393011 BFGS: 4 13:17:06 -123.653965 20.030554 BFGS: 5 13:17:07 -126.603623 19.732787 BFGS: 6 13:17:07 -129.512956 19.370322 BFGS: 7 13:17:07 -132.359103 19.086759 BFGS: 8 13:17:08 -135.162185 18.710760 BFGS: 9 13:17:09 -137.911968 18.433802 BFGS: 10 13:17:10 -140.612709 18.122200 BFGS: 11 13:17:11 -143.266156 17.848223 BFGS: 12 13:17:12 -145.868503 17.552613 BFGS: 13 13:17:13 -148.429415 17.289407 BFGS: 14 13:17:14 -150.937935 17.008156 BFGS: 15 13:17:14 -153.404729 16.750729 BFGS: 16 13:17:16 -155.826254 16.480747 BFGS: 17 13:17:16 -158.202736 16.220702 BFGS: 18 13:17:17 -160.535460 15.965719 BFGS: 19 13:17:17 -162.822942 15.706977 BFGS: 20 13:17:18 -165.071502 15.461868 BFGS: 21 13:17:19 -167.276306 15.211355 BFGS: 22 13:17:21 -169.440376 14.968958 BFGS: 23 13:17:21 -171.563024 14.727843 BFGS: 24 13:17:22 -173.646100 14.490098 BFGS: 25 13:17:23 -175.691477 14.255442 BFGS: 26 13:17:23 -177.701003 14.022553 BFGS: 27 13:17:24 -179.673892 13.792699 BFGS: 28 13:17:25 -181.610451 13.566169 BFGS: 29 13:17:25 -183.511670 13.340751 BFGS: 30 13:17:26 -185.379705 13.119782 BFGS: 31 13:17:27 -187.214876 12.898703 BFGS: 32 13:17:28 -189.017767 12.681668 BFGS: 33 13:17:29 -190.788341 12.465970 BFGS: 34 13:17:29 -192.527253 12.253194 BFGS: 35 13:17:30 -194.234798 12.042522 BFGS: 36 13:17:31 -195.911421 11.834336 BFGS: 37 13:17:32 -197.557481 11.628433 BFGS: 38 13:17:32 -199.173367 11.424879 BFGS: 39 13:17:33 -200.759452 11.223616 BFGS: 40 13:17:34 -202.316106 11.024638 BFGS: 41 13:17:34 -203.843699 10.827917 BFGS: 42 13:17:35 -205.342592 10.633433 BFGS: 43 13:17:36 -206.813144 10.441161 BFGS: 44 13:17:37 -208.255712 10.251078 BFGS: 45 13:17:37 -209.670644 10.063162 BFGS: 46 13:17:38 -211.058288 9.877389 BFGS: 47 13:17:38 -212.420760 9.709816 BFGS: 48 13:17:39 -213.769642 9.561776 BFGS: 49 13:17:39 -215.123778 9.574859 BFGS: 50 13:17:40 -216.499682 9.609641 BFGS: 51 13:17:40 -217.880392 9.608037 BFGS: 52 13:17:40 -219.235808 9.590603 BFGS: 53 13:17:41 -220.583908 9.575606 BFGS: 54 13:17:41 -221.931618 9.559991 BFGS: 55 13:17:41 -223.279945 9.548609 BFGS: 56 13:17:41 -224.645660 9.551310 BFGS: 57 13:17:41 -226.070482 9.582257 BFGS: 58 13:17:41 -227.478340 9.582665 BFGS: 59 13:17:41 -228.918247 9.586076 BFGS: 60 13:17:41 -230.417682 9.598439 BFGS: 61 13:17:41 -232.048385 9.627355 BFGS: 62 13:17:41 -233.680464 9.650627 BFGS: 63 13:17:41 -235.447538 9.711110 BFGS: 64 13:17:41 -237.307035 9.779790 BFGS: 65 13:17:41 -239.070801 9.818888 BFGS: 66 13:17:41 -241.078950 9.903341 BFGS: 67 13:17:42 -242.811404 9.918331 BFGS: 68 13:17:42 -244.470204 9.929651 BFGS: 69 13:17:43 -246.030867 9.932952 BFGS: 70 13:17:43 -247.516427 9.926782 BFGS: 71 13:17:43 -248.961416 9.913285 BFGS: 72 13:17:44 -250.388067 9.895731 BFGS: 73 13:17:44 -251.761471 9.871159 BFGS: 74 13:17:44 -253.122639 9.843676 BFGS: 75 13:17:45 -254.502074 9.820684 BFGS: 76 13:17:45 -255.889093 9.808273 BFGS: 77 13:17:45 -257.245974 9.804521 BFGS: 78 13:17:45 -258.542247 9.804535 BFGS: 79 13:17:45 -259.764042 9.805469 BFGS: 80 13:17:46 -260.978013 9.807407 BFGS: 81 13:17:46 -262.138549 9.811661 BFGS: 82 13:17:46 -263.286232 9.815733 BFGS: 83 13:17:47 -264.402880 9.819954 BFGS: 84 13:17:48 -265.498654 9.822180 BFGS: 85 13:17:48 -266.591058 9.820174 BFGS: 86 13:17:48 -267.728656 9.816133 BFGS: 87 13:17:49 -269.105680 9.810072 BFGS: 88 13:17:49 -270.139224 9.804669 BFGS: 89 13:17:49 -271.172968 9.791836 BFGS: 90 13:17:49 -272.181715 9.771896 BFGS: 91 13:17:50 -273.182068 9.743056 BFGS: 92 13:17:50 -274.171076 9.704627 BFGS: 93 13:17:50 -275.149967 9.657291 BFGS: 94 13:17:50 -276.094522 9.608445 BFGS: 95 13:17:51 -277.023439 9.559553 BFGS: 96 13:17:51 -277.930043 9.507002 BFGS: 97 13:17:51 -278.828121 9.447141 BFGS: 98 13:17:52 -279.717049 9.380249 BFGS: 99 13:17:52 -280.599221 9.305685 BFGS: 100 13:17:52 -281.474564 9.223332 BFGS: 101 13:17:52 -282.343385 9.132930 BFGS: 102 13:17:52 -283.205383 9.034339 BFGS: 103 13:17:53 -284.060252 8.927399 BFGS: 104 13:17:53 -284.907505 8.811983 BFGS: 105 13:17:53 -285.746629 8.687963 BFGS: 106 13:17:53 -286.577065 8.555222 BFGS: 107 13:17:53 -287.398256 8.413642 BFGS: 108 13:17:54 -288.209667 8.263103 BFGS: 109 13:17:54 -289.010797 8.103483 BFGS: 110 13:17:54 -289.801198 7.934652 BFGS: 111 13:17:54 -290.580482 7.756476 BFGS: 112 13:17:54 -291.348326 7.568810 BFGS: 113 13:17:55 -292.104470 7.371505 BFGS: 114 13:17:55 -292.848717 7.164405 BFGS: 115 13:17:55 -293.580918 6.947349 BFGS: 116 13:17:55 -294.300959 6.720180 BFGS: 117 13:17:55 -295.008745 6.482747 BFGS: 118 13:17:56 -295.704174 6.234912 BFGS: 119 13:17:56 -296.387113 5.976556 BFGS: 120 13:17:56 -297.057381 5.708555 BFGS: 121 13:17:56 -297.714323 5.431566 BFGS: 122 13:17:56 -298.357698 5.144899 BFGS: 123 13:17:57 -298.988270 4.848160 BFGS: 124 13:17:57 -299.606333 4.549132 BFGS: 125 13:17:57 -300.217136 4.239349 BFGS: 126 13:17:57 -300.817989 3.918739 BFGS: 127 13:17:57 -301.406206 3.587353 BFGS: 128 13:17:58 -301.978976 3.245386 BFGS: 129 13:17:58 -302.533267 2.893209 BFGS: 130 13:17:58 -303.065759 2.531381 BFGS: 131 13:17:58 -303.572823 2.244658 BFGS: 132 13:17:58 -304.050539 2.349987 BFGS: 133 13:17:59 -304.494798 2.453204 BFGS: 134 13:17:59 -304.901490 2.553404 BFGS: 135 13:17:59 -305.266796 2.649632 BFGS: 136 13:17:59 -305.587613 2.740794 BFGS: 137 13:17:59 -305.862171 2.825510 BFGS: 138 13:18:00 -306.090776 2.883326 BFGS: 139 13:18:00 -306.277329 2.914711 BFGS: 140 13:18:00 -306.426447 2.982696 BFGS: 141 13:18:00 -306.516441 2.835502 BFGS: 142 13:18:01 -306.677645 2.813429 BFGS: 143 13:18:01 -306.909847 2.691152 BFGS: 144 13:18:01 -307.122289 2.570293 BFGS: 145 13:18:02 -307.320377 2.440560 BFGS: 146 13:18:02 -307.513209 2.460947 BFGS: 147 13:18:02 -307.700349 2.691565 BFGS: 148 13:18:02 -307.908260 2.914743 BFGS: 149 13:18:03 -308.128545 2.999953 BFGS: 150 13:18:03 -308.354160 2.945490 BFGS: 151 13:18:03 -308.532553 3.104398 BFGS: 152 13:18:03 -308.662705 2.968164 BFGS: 153 13:18:03 -308.780798 2.331057 BFGS: 154 13:18:04 -308.834317 2.162013 BFGS: 155 13:18:04 -308.867714 1.856423 BFGS: 156 13:18:05 -308.912115 1.488075 BFGS: 157 13:18:05 -308.979262 1.437803 BFGS: 158 13:18:05 -309.054935 1.657924 BFGS: 159 13:18:05 -309.124950 1.571637 BFGS: 160 13:18:06 -309.213731 2.416187 BFGS: 161 13:18:06 -309.268727 2.726462 BFGS: 162 13:18:07 -309.310454 2.356388 BFGS: 163 13:18:07 -309.333778 2.049380 BFGS: 164 13:18:07 -309.343480 1.870065 BFGS: 165 13:18:07 -309.355995 1.971581 BFGS: 166 13:18:08 -309.365650 2.091925 BFGS: 167 13:18:08 -309.379765 2.038533 BFGS: 168 13:18:08 -309.386352 1.773586 BFGS: 169 13:18:09 -309.390197 1.729383 BFGS: 170 13:18:09 -309.391449 1.668538 BFGS: 171 13:18:09 -309.392853 1.519649 BFGS: 172 13:18:09 -309.393081 1.514573 BFGS: 173 13:18:09 -309.394085 1.531021 BFGS: 174 13:18:09 -309.394490 1.565352 BFGS: 175 13:18:09 -309.396041 1.697208 BFGS: 176 13:18:09 -309.398182 1.806216 BFGS: 177 13:18:09 -309.404000 1.941672 BFGS: 178 13:18:10 -309.415657 1.980106 BFGS: 179 13:18:10 -309.437852 1.741604 BFGS: 180 13:18:10 -309.468072 1.055820 BFGS: 181 13:18:10 -309.492597 0.938479 BFGS: 182 13:18:11 -309.506189 0.968225 BFGS: 183 13:18:11 -309.514747 0.978080 BFGS: 184 13:18:11 -309.523137 0.972929 BFGS: 185 13:18:12 -309.532956 0.949650 BFGS: 186 13:18:12 -309.541612 0.913087 BFGS: 187 13:18:12 -309.545640 0.842521 BFGS: 188 13:18:12 -309.549173 0.890148 BFGS: 189 13:18:12 -309.551210 0.925432 BFGS: 190 13:18:12 -309.552319 0.944631 BFGS: 191 13:18:12 -309.553146 0.956538 BFGS: 192 13:18:12 -309.553557 0.957334 BFGS: 193 13:18:12 -309.553835 0.953508 BFGS: 194 13:18:12 -309.553927 0.950369 BFGS: 195 13:18:12 -309.554031 0.943119 BFGS: 196 13:18:12 -309.554059 0.941610 BFGS: 197 13:18:12 -309.554193 0.936810 BFGS: 198 13:18:12 -309.554408 0.932188 BFGS: 199 13:18:12 -309.555029 0.923319 BFGS: 200 13:18:13 -309.556476 0.908819 BFGS: 201 13:18:13 -309.560139 0.880958 BFGS: 202 13:18:13 -309.568919 0.826406 BFGS: 203 13:18:13 -309.589078 0.769988 BFGS: 204 13:18:14 -309.618207 0.816824 BFGS: 205 13:18:14 -309.652024 0.791052 BFGS: 206 13:18:14 -309.689464 0.705125 BFGS: 207 13:18:14 -309.727559 0.563190 BFGS: 208 13:18:14 -309.761956 0.487204 BFGS: 209 13:18:14 -309.786912 0.386669 BFGS: 210 13:18:14 -309.795367 0.262312 BFGS: 211 13:18:15 -309.797942 0.213929 BFGS: 212 13:18:15 -309.802682 0.135650 BFGS: 213 13:18:15 -309.804226 0.073534 BFGS: 214 13:18:15 -309.804914 0.037524 BFGS: 215 13:18:15 -309.805051 0.010918 BFGS: 216 13:18:15 -309.805070 0.003424 BFGS: 217 13:18:15 -309.805071 0.001182 BFGS: 218 13:18:15 -309.805071 0.000300 BFGS: 219 13:18:15 -309.805071 0.000146 BFGS: 220 13:18:15 -309.805071 0.000093 BFGS: 221 13:18:16 -309.805071 0.000041 BFGS: 222 13:18:16 -309.805071 0.000010 BFGS: 223 13:18:16 -309.805071 0.000001 BFGS: 224 13:18:16 -309.805071 0.000000 BFGS: 225 13:18:16 -309.805071 0.000000 BFGS: 226 13:18:16 -309.805071 0.000000 BFGS: 227 13:18:16 -309.805071 0.000000 Minimization converged after 227 steps. Maximum force component: 7.836674909758e-09 eV/Angstrom Maximum stress component: 5.1581241816855773e-11 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', '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 = [[9.48190337e-19 0.00000000e+00 9.69817810e-01] [6.66666667e-01 3.33333333e-01 3.03151143e-01] [3.33333333e-01 6.66666667e-01 6.36484476e-01] [4.73851600e-18 0.00000000e+00 8.41349676e-01] [6.66666667e-01 3.33333333e-01 1.74683009e-01] [3.33333333e-01 6.66666667e-01 5.08016342e-01] [8.52250716e-18 0.00000000e+00 7.20760554e-01] [6.66666667e-01 3.33333333e-01 5.40938877e-02] [3.33333333e-01 6.66666667e-01 3.87427221e-01] [8.53102790e-17 0.00000000e+00 5.45626071e-01] [6.66666667e-01 3.33333333e-01 8.78959404e-01] [3.33333333e-01 6.66666667e-01 2.12292737e-01] [8.78350551e-17 0.00000000e+00 4.61365536e-01] [6.66666667e-01 3.33333333e-01 7.94698869e-01] [3.33333333e-01 6.66666667e-01 1.28032202e-01] [9.16227401e-17 0.00000000e+00 3.42389676e-01] [6.66666667e-01 3.33333333e-01 6.75723010e-01] [3.33333333e-01 6.66666667e-01 9.05634309e-03] [9.41539785e-17 1.00000000e+00 2.57298662e-01] [6.66666667e-01 3.33333333e-01 5.90631995e-01] [3.33333333e-01 6.66666667e-01 9.23965329e-01] [9.92027958e-17 1.00000000e+00 1.00351089e-01] [6.66666667e-01 3.33333333e-01 4.33684423e-01] [3.33333333e-01 6.66666667e-01 7.67017756e-01] [1.02045841e-16 1.00000000e+00 4.97866562e-03] [6.66666667e-01 3.33333333e-01 3.38311999e-01] [3.33333333e-01 6.66666667e-01 6.71645332e-01] [3.78926274e-18 0.00000000e+00 8.75982470e-01] [6.66666667e-01 3.33333333e-01 2.09315803e-01] [3.33333333e-01 6.66666667e-01 5.42649136e-01] [7.57516207e-18 0.00000000e+00 7.55176892e-01] [6.66666667e-01 3.33333333e-01 8.85102251e-02] [3.33333333e-01 6.66666667e-01 4.21843558e-01] [8.43630937e-17 0.00000000e+00 5.78694733e-01] [6.66666667e-01 3.33333333e-01 9.12028066e-01] [3.33333333e-01 6.66666667e-01 2.45361399e-01] [8.68888754e-17 0.00000000e+00 4.94898013e-01] [6.66666667e-01 3.33333333e-01 8.28231346e-01] [3.33333333e-01 6.66666667e-01 1.61564679e-01] [9.06747662e-17 0.00000000e+00 3.75504514e-01] [6.66666667e-01 3.33333333e-01 7.08837848e-01] [3.33333333e-01 6.66666667e-01 4.21711809e-02] [9.32058791e-17 1.00000000e+00 2.91708461e-01] [6.66666667e-01 3.33333333e-01 6.25041794e-01] [3.33333333e-01 6.66666667e-01 9.58375128e-01] [9.82557734e-17 1.00000000e+00 1.35097244e-01] [6.66666667e-01 3.33333333e-01 4.68430577e-01] [3.33333333e-01 6.66666667e-01 8.01763911e-01]] cellpar = Cell([[3.5420804759077567, -1.9003956010358734e-17, 2.0947906661551848e-15], [-1.771040237953878, 3.067531674384992, -2.0942193770348963e-15], [4.63391064089769e-14, -2.684745627248636e-14, 62.01585888215782]]) forces = [[-8.50002488e-25 4.92465358e-25 -1.13756260e-09] [-8.50002488e-25 4.92465358e-25 -1.13756260e-09] [-8.50002488e-25 4.92465358e-25 -1.13756260e-09] [ 2.76098190e-25 -1.59962819e-25 3.69503594e-10] [ 2.76098190e-25 -1.59962819e-25 3.69503594e-10] [ 2.76098190e-25 -1.59962819e-25 3.69503594e-10] [ 3.92454444e-26 -2.27376062e-26 5.25223753e-11] [ 3.92454444e-26 -2.27376062e-26 5.25223753e-11] [ 3.92454444e-26 -2.27376062e-26 5.25223753e-11] [ 4.76281207e-25 -2.75942004e-25 6.37412856e-10] [ 4.76283691e-25 -2.75944155e-25 6.37412856e-10] [ 4.76283691e-25 -2.75944155e-25 6.37412856e-10] [ 2.19797272e-25 -1.27346643e-25 2.94142497e-10] [ 2.19797272e-25 -1.27346643e-25 2.94142497e-10] [ 2.19797272e-25 -1.27346643e-25 2.94142497e-10] [-1.02877076e-24 5.96035344e-25 -1.37681240e-09] [-1.02877076e-24 5.96035344e-25 -1.37681240e-09] [-1.02877200e-24 5.96038571e-25 -1.37681240e-09] [ 4.00170177e-25 -2.31846677e-25 5.35548097e-10] [ 4.00168936e-25 -2.31845602e-25 5.35548097e-10] [ 4.00168936e-25 -2.31845602e-25 5.35548097e-10] [-9.06207339e-25 5.25030156e-25 -1.21278017e-09] [-9.06206719e-25 5.25029080e-25 -1.21278017e-09] [-9.06206719e-25 5.25028542e-25 -1.21278017e-09] [-9.48807643e-25 5.49710033e-25 -1.26979403e-09] [-9.48807643e-25 5.49710033e-25 -1.26979403e-09] [-9.48807643e-25 5.49710033e-25 -1.26979403e-09] [-5.99490611e-26 3.47297834e-26 -8.02334536e-11] [-5.99490611e-26 3.47297834e-26 -8.02334536e-11] [-5.99478192e-26 3.47297834e-26 -8.02334536e-11] [-5.85567174e-24 3.39259652e-24 -7.83667491e-09] [-5.85567174e-24 3.39259652e-24 -7.83667491e-09] [-5.85567174e-24 3.39259652e-24 -7.83667491e-09] [ 1.24883982e-24 -7.23539467e-25 1.67132860e-09] [ 1.24883982e-24 -7.23539467e-25 1.67132860e-09] [ 1.24883795e-24 -7.23537316e-25 1.67132860e-09] [-3.13823323e-24 1.81819603e-24 -4.19991330e-09] [-3.13823323e-24 1.81819603e-24 -4.19991330e-09] [-3.13823323e-24 1.81819603e-24 -4.19991330e-09] [ 2.55064108e-24 -1.47776313e-24 3.41353567e-09] [ 2.55064100e-24 -1.47776313e-24 3.41353567e-09] [ 2.55064100e-24 -1.47776313e-24 3.41353567e-09] [ 2.92908498e-24 -1.69702053e-24 3.92001579e-09] [ 2.92908746e-24 -1.69702053e-24 3.92001579e-09] [ 2.92908498e-24 -1.69702053e-24 3.92001579e-09] [ 4.64748217e-24 -2.69260855e-24 6.21974873e-09] [ 4.64748217e-24 -2.69260855e-24 6.21974873e-09] [ 4.64748217e-24 -2.69260855e-24 6.21974873e-09]] stress = [-5.15812418e-11 -5.15812418e-11 -8.39198373e-12 -2.27671514e-26 3.93017844e-26 -1.59802020e-26] energy per atom = -6.454272319575356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0