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 16:01:07 -111.355570 21.3041 BFGS: 1 16:01:07 -114.558467 21.2168 BFGS: 2 16:01:07 -117.583230 20.7020 BFGS: 3 16:01:08 -120.641980 20.3930 BFGS: 4 16:01:08 -123.653965 20.0306 BFGS: 5 16:01:08 -126.603623 19.7328 BFGS: 6 16:01:08 -129.512956 19.3703 BFGS: 7 16:01:08 -132.359103 19.0868 BFGS: 8 16:01:08 -135.162185 18.7108 BFGS: 9 16:01:08 -137.911968 18.4338 BFGS: 10 16:01:08 -140.612709 18.1222 BFGS: 11 16:01:09 -143.266156 17.8482 BFGS: 12 16:01:09 -145.868503 17.5526 BFGS: 13 16:01:09 -148.429415 17.2894 BFGS: 14 16:01:09 -150.937935 17.0082 BFGS: 15 16:01:09 -153.404729 16.7507 BFGS: 16 16:01:09 -155.826254 16.4807 BFGS: 17 16:01:09 -158.202736 16.2207 BFGS: 18 16:01:09 -160.535460 15.9657 BFGS: 19 16:01:09 -162.822942 15.7070 BFGS: 20 16:01:09 -165.071502 15.4619 BFGS: 21 16:01:10 -167.276306 15.2114 BFGS: 22 16:01:10 -169.440376 14.9690 BFGS: 23 16:01:10 -171.563024 14.7278 BFGS: 24 16:01:10 -173.646100 14.4901 BFGS: 25 16:01:10 -175.691477 14.2554 BFGS: 26 16:01:10 -177.701003 14.0226 BFGS: 27 16:01:10 -179.673892 13.7927 BFGS: 28 16:01:10 -181.610451 13.5662 BFGS: 29 16:01:10 -183.511670 13.3408 BFGS: 30 16:01:10 -185.379705 13.1198 BFGS: 31 16:01:10 -187.214876 12.8987 BFGS: 32 16:01:10 -189.017767 12.6817 BFGS: 33 16:01:10 -190.788341 12.4660 BFGS: 34 16:01:10 -192.527253 12.2532 BFGS: 35 16:01:11 -194.234798 12.0425 BFGS: 36 16:01:11 -195.911421 11.8343 BFGS: 37 16:01:11 -197.557481 11.6284 BFGS: 38 16:01:11 -199.173367 11.4249 BFGS: 39 16:01:11 -200.759452 11.2236 BFGS: 40 16:01:11 -202.316106 11.0246 BFGS: 41 16:01:11 -203.843699 10.8279 BFGS: 42 16:01:11 -205.342592 10.6334 BFGS: 43 16:01:11 -206.813144 10.4412 BFGS: 44 16:01:12 -208.255712 10.2511 BFGS: 45 16:01:12 -209.670644 10.0632 BFGS: 46 16:01:12 -211.058288 9.8774 BFGS: 47 16:01:12 -212.420760 9.7098 BFGS: 48 16:01:12 -213.769642 9.5618 BFGS: 49 16:01:13 -215.123778 9.5749 BFGS: 50 16:01:13 -216.499682 9.6096 BFGS: 51 16:01:13 -217.880392 9.6080 BFGS: 52 16:01:13 -219.235808 9.5906 BFGS: 53 16:01:13 -220.583908 9.5756 BFGS: 54 16:01:13 -221.931618 9.5600 BFGS: 55 16:01:13 -223.279945 9.5486 BFGS: 56 16:01:13 -224.645660 9.5513 BFGS: 57 16:01:13 -226.070482 9.5823 BFGS: 58 16:01:13 -227.478340 9.5827 BFGS: 59 16:01:13 -228.918247 9.5861 BFGS: 60 16:01:13 -230.417682 9.5984 BFGS: 61 16:01:13 -232.048385 9.6274 BFGS: 62 16:01:14 -233.680464 9.6506 BFGS: 63 16:01:14 -235.447538 9.7111 BFGS: 64 16:01:14 -237.307035 9.7798 BFGS: 65 16:01:14 -239.070801 9.8189 BFGS: 66 16:01:14 -241.078950 9.9033 BFGS: 67 16:01:14 -242.811404 9.9183 BFGS: 68 16:01:14 -244.470204 9.9297 BFGS: 69 16:01:14 -246.030868 9.9330 BFGS: 70 16:01:14 -247.516428 9.9268 BFGS: 71 16:01:14 -248.961416 9.9133 BFGS: 72 16:01:15 -250.388067 9.8957 BFGS: 73 16:01:15 -251.761471 9.8712 BFGS: 74 16:01:15 -253.122640 9.8437 BFGS: 75 16:01:15 -254.502075 9.8207 BFGS: 76 16:01:15 -255.889094 9.8083 BFGS: 77 16:01:15 -257.245974 9.8045 BFGS: 78 16:01:15 -258.542247 9.8045 BFGS: 79 16:01:15 -259.764042 9.8055 BFGS: 80 16:01:15 -260.978013 9.8074 BFGS: 81 16:01:15 -262.138549 9.8117 BFGS: 82 16:01:16 -263.286231 9.8157 BFGS: 83 16:01:16 -264.402879 9.8200 BFGS: 84 16:01:16 -265.498651 9.8222 BFGS: 85 16:01:16 -266.591055 9.8202 BFGS: 86 16:01:16 -267.728649 9.8161 BFGS: 87 16:01:16 -269.105664 9.8101 BFGS: 88 16:01:16 -270.139206 9.8047 BFGS: 89 16:01:16 -271.172953 9.7918 BFGS: 90 16:01:16 -272.181701 9.7719 BFGS: 91 16:01:16 -273.182055 9.7431 BFGS: 92 16:01:17 -274.171064 9.7046 BFGS: 93 16:01:17 -275.149956 9.6573 BFGS: 94 16:01:17 -276.094510 9.6084 BFGS: 95 16:01:17 -277.023426 9.5596 BFGS: 96 16:01:17 -277.930030 9.5070 BFGS: 97 16:01:17 -278.828109 9.4471 BFGS: 98 16:01:17 -279.717036 9.3803 BFGS: 99 16:01:17 -280.599208 9.3057 BFGS: 100 16:01:17 -281.474551 9.2233 BFGS: 101 16:01:17 -282.343373 9.1329 BFGS: 102 16:01:17 -283.205370 9.0343 BFGS: 103 16:01:17 -284.060239 8.9274 BFGS: 104 16:01:17 -284.907492 8.8120 BFGS: 105 16:01:17 -285.746617 8.6880 BFGS: 106 16:01:18 -286.577052 8.5552 BFGS: 107 16:01:18 -287.398244 8.4136 BFGS: 108 16:01:18 -288.209654 8.2631 BFGS: 109 16:01:18 -289.010784 8.1035 BFGS: 110 16:01:18 -289.801186 7.9347 BFGS: 111 16:01:18 -290.580470 7.7565 BFGS: 112 16:01:18 -291.348314 7.5688 BFGS: 113 16:01:18 -292.104459 7.3715 BFGS: 114 16:01:18 -292.848707 7.1644 BFGS: 115 16:01:18 -293.580907 6.9474 BFGS: 116 16:01:18 -294.300949 6.7202 BFGS: 117 16:01:18 -295.008735 6.4828 BFGS: 118 16:01:18 -295.704165 6.2349 BFGS: 119 16:01:18 -296.387104 5.9766 BFGS: 120 16:01:18 -297.057372 5.7086 BFGS: 121 16:01:18 -297.714314 5.4316 BFGS: 122 16:01:19 -298.357689 5.1449 BFGS: 123 16:01:19 -298.988260 4.8482 BFGS: 124 16:01:19 -299.606322 4.5491 BFGS: 125 16:01:19 -300.217125 4.2393 BFGS: 126 16:01:19 -300.817979 3.9187 BFGS: 127 16:01:19 -301.406198 3.5874 BFGS: 128 16:01:19 -301.978970 3.2454 BFGS: 129 16:01:19 -302.533263 2.8932 BFGS: 130 16:01:19 -303.065757 2.5314 BFGS: 131 16:01:19 -303.572823 2.2446 BFGS: 132 16:01:19 -304.050541 2.3500 BFGS: 133 16:01:19 -304.494802 2.4532 BFGS: 134 16:01:19 -304.901495 2.5534 BFGS: 135 16:01:19 -305.266801 2.6496 BFGS: 136 16:01:19 -305.587619 2.7408 BFGS: 137 16:01:19 -305.862176 2.8255 BFGS: 138 16:01:20 -306.090781 2.8833 BFGS: 139 16:01:20 -306.277333 2.9147 BFGS: 140 16:01:20 -306.426451 2.9827 BFGS: 141 16:01:20 -306.516439 2.8355 BFGS: 142 16:01:20 -306.677646 2.8134 BFGS: 143 16:01:20 -306.909850 2.6911 BFGS: 144 16:01:20 -307.122294 2.5703 BFGS: 145 16:01:20 -307.320383 2.4406 BFGS: 146 16:01:20 -307.513215 2.4609 BFGS: 147 16:01:20 -307.700354 2.6916 BFGS: 148 16:01:20 -307.908266 2.9147 BFGS: 149 16:01:20 -308.128551 3.0000 BFGS: 150 16:01:20 -308.354165 2.9455 BFGS: 151 16:01:20 -308.532552 3.1043 BFGS: 152 16:01:21 -308.662691 2.9681 BFGS: 153 16:01:21 -308.780791 2.3310 BFGS: 154 16:01:21 -308.834309 2.1620 BFGS: 155 16:01:21 -308.867706 1.8564 BFGS: 156 16:01:21 -308.912108 1.4881 BFGS: 157 16:01:21 -308.979258 1.4378 BFGS: 158 16:01:21 -309.054937 1.6579 BFGS: 159 16:01:21 -309.124956 1.5716 BFGS: 160 16:01:21 -309.213739 2.4162 BFGS: 161 16:01:21 -309.268730 2.7264 BFGS: 162 16:01:21 -309.310459 2.3564 BFGS: 163 16:01:21 -309.333782 2.0495 BFGS: 164 16:01:21 -309.343483 1.8701 BFGS: 165 16:01:21 -309.355996 1.9716 BFGS: 166 16:01:21 -309.365652 2.0920 BFGS: 167 16:01:22 -309.379766 2.0386 BFGS: 168 16:01:22 -309.386355 1.7736 BFGS: 169 16:01:22 -309.390198 1.7294 BFGS: 170 16:01:22 -309.391450 1.6685 BFGS: 171 16:01:22 -309.392853 1.5197 BFGS: 172 16:01:22 -309.393081 1.5146 BFGS: 173 16:01:22 -309.394085 1.5309 BFGS: 174 16:01:22 -309.394491 1.5652 BFGS: 175 16:01:22 -309.396042 1.6971 BFGS: 176 16:01:22 -309.398183 1.8061 BFGS: 177 16:01:22 -309.404002 1.9417 BFGS: 178 16:01:22 -309.415664 1.9804 BFGS: 179 16:01:22 -309.437876 1.7423 BFGS: 180 16:01:22 -309.468124 1.0565 BFGS: 181 16:01:22 -309.492671 0.9386 BFGS: 182 16:01:23 -309.506256 0.9684 BFGS: 183 16:01:23 -309.514791 0.9782 BFGS: 184 16:01:23 -309.523146 0.9730 BFGS: 185 16:01:23 -309.532931 0.9497 BFGS: 186 16:01:23 -309.541575 0.9127 BFGS: 187 16:01:23 -309.545615 0.8432 BFGS: 188 16:01:23 -309.549141 0.8903 BFGS: 189 16:01:23 -309.551166 0.9251 BFGS: 190 16:01:23 -309.552282 0.9444 BFGS: 191 16:01:23 -309.553103 0.9562 BFGS: 192 16:01:23 -309.553517 0.9571 BFGS: 193 16:01:23 -309.553795 0.9534 BFGS: 194 16:01:23 -309.553892 0.9502 BFGS: 195 16:01:23 -309.553992 0.9431 BFGS: 196 16:01:23 -309.554016 0.9417 BFGS: 197 16:01:23 -309.554125 0.9375 BFGS: 198 16:01:23 -309.554293 0.9336 BFGS: 199 16:01:23 -309.554786 0.9261 BFGS: 200 16:01:24 -309.555928 0.9142 BFGS: 201 16:01:24 -309.558835 0.8914 BFGS: 202 16:01:24 -309.565857 0.8468 BFGS: 203 16:01:24 -309.582333 0.7563 BFGS: 204 16:01:24 -309.610475 0.8011 BFGS: 205 16:01:24 -309.643009 0.7919 BFGS: 206 16:01:24 -309.679656 0.7223 BFGS: 207 16:01:24 -309.717861 0.5977 BFGS: 208 16:01:24 -309.753710 0.5065 BFGS: 209 16:01:24 -309.781893 0.4178 BFGS: 210 16:01:24 -309.795154 0.2723 BFGS: 211 16:01:24 -309.797594 0.2111 BFGS: 212 16:01:24 -309.802687 0.1370 BFGS: 213 16:01:24 -309.804093 0.0764 BFGS: 214 16:01:24 -309.804905 0.0376 BFGS: 215 16:01:24 -309.805052 0.0107 BFGS: 216 16:01:24 -309.805070 0.0033 BFGS: 217 16:01:25 -309.805071 0.0012 BFGS: 218 16:01:25 -309.805071 0.0003 BFGS: 219 16:01:25 -309.805071 0.0002 BFGS: 220 16:01:25 -309.805071 0.0001 BFGS: 221 16:01:25 -309.805071 0.0000 BFGS: 222 16:01:25 -309.805071 0.0000 BFGS: 223 16:01:25 -309.805071 0.0000 BFGS: 224 16:01:25 -309.805071 0.0000 BFGS: 225 16:01:25 -309.805071 0.0000 BFGS: 226 16:01:25 -309.805071 0.0000 BFGS: 227 16:01:25 -309.805071 0.0000 BFGS: 228 16:01:25 -309.805071 0.0000 Minimization converged after 228 steps. Maximum force component: 7.771733163816462e-09 eV/Angstrom Maximum stress component: 3.71324823766582e-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 9.69817809e-01] [6.66666667e-01 3.33333333e-01 3.03151142e-01] [3.33333333e-01 6.66666667e-01 6.36484475e-01] [4.73851600e-18 0.00000000e+00 8.41349675e-01] [6.66666667e-01 3.33333333e-01 1.74683008e-01] [3.33333333e-01 6.66666667e-01 5.08016341e-01] [8.52250716e-18 0.00000000e+00 7.20760553e-01] [6.66666667e-01 3.33333333e-01 5.40938867e-02] [3.33333333e-01 6.66666667e-01 3.87427220e-01] [8.53102790e-17 0.00000000e+00 5.45626069e-01] [6.66666667e-01 3.33333333e-01 8.78959403e-01] [3.33333333e-01 6.66666667e-01 2.12292736e-01] [8.78350551e-17 0.00000000e+00 4.61365535e-01] [6.66666667e-01 3.33333333e-01 7.94698868e-01] [3.33333333e-01 6.66666667e-01 1.28032201e-01] [9.16227401e-17 0.00000000e+00 3.42389675e-01] [6.66666667e-01 3.33333333e-01 6.75723009e-01] [3.33333333e-01 6.66666667e-01 9.05634205e-03] [9.41539785e-17 1.00000000e+00 2.57298661e-01] [6.66666667e-01 3.33333333e-01 5.90631994e-01] [3.33333333e-01 6.66666667e-01 9.23965328e-01] [9.92027958e-17 1.00000000e+00 1.00351088e-01] [6.66666667e-01 3.33333333e-01 4.33684421e-01] [3.33333333e-01 6.66666667e-01 7.67017755e-01] [1.02045841e-16 1.00000000e+00 4.97866459e-03] [6.66666667e-01 3.33333333e-01 3.38311998e-01] [3.33333333e-01 6.66666667e-01 6.71645331e-01] [3.78926274e-18 0.00000000e+00 8.75982469e-01] [6.66666667e-01 3.33333333e-01 2.09315802e-01] [3.33333333e-01 6.66666667e-01 5.42649135e-01] [7.57516207e-18 0.00000000e+00 7.55176891e-01] [6.66666667e-01 3.33333333e-01 8.85102241e-02] [3.33333333e-01 6.66666667e-01 4.21843557e-01] [8.43630937e-17 0.00000000e+00 5.78694732e-01] [6.66666667e-01 3.33333333e-01 9.12028065e-01] [3.33333333e-01 6.66666667e-01 2.45361398e-01] [8.68888754e-17 0.00000000e+00 4.94898012e-01] [6.66666667e-01 3.33333333e-01 8.28231345e-01] [3.33333333e-01 6.66666667e-01 1.61564678e-01] [9.06747662e-17 0.00000000e+00 3.75504513e-01] [6.66666667e-01 3.33333333e-01 7.08837847e-01] [3.33333333e-01 6.66666667e-01 4.21711799e-02] [9.32058791e-17 1.00000000e+00 2.91708460e-01] [6.66666667e-01 3.33333333e-01 6.25041793e-01] [3.33333333e-01 6.66666667e-01 9.58375127e-01] [9.82557734e-17 1.00000000e+00 1.35097243e-01] [6.66666667e-01 3.33333333e-01 4.68430576e-01] [3.33333333e-01 6.66666667e-01 8.01763910e-01]] cellpar = Cell([[3.5420804759095157, -1.792629734515796e-16, 2.0202975073064764e-15], [-1.7710402379547576, 3.0675316743865157, -2.0197262182721947e-15], [4.476735772638005e-14, -2.5940006745133304e-14, 62.01585888214051]]) forces = [[-4.64560055e-25 2.69185172e-25 -6.43549677e-10] [-4.64558890e-25 2.69184097e-25 -6.43549677e-10] [-4.64558890e-25 2.69184097e-25 -6.43549677e-10] [ 8.90254024e-25 -5.15848971e-25 1.23326171e-09] [ 8.90254024e-25 -5.15848971e-25 1.23326171e-09] [ 8.90254024e-25 -5.15848971e-25 1.23326171e-09] [ 4.76172482e-25 -2.75913478e-25 6.59637891e-10] [ 4.76172482e-25 -2.75913478e-25 6.59637891e-10] [ 4.76173452e-25 -2.75914554e-25 6.59637891e-10] [ 5.74499000e-25 -3.32889240e-25 7.95841941e-10] [ 5.74494033e-25 -3.32884938e-25 7.95841941e-10] [ 5.74494033e-25 -3.32884938e-25 7.95841941e-10] [-1.55388477e-25 9.00383303e-26 -2.15258401e-10] [-1.55388477e-25 9.00383303e-26 -2.15258401e-10] [-1.55388477e-25 9.00383303e-26 -2.15258401e-10] [-5.67107783e-25 3.28605048e-25 -7.85609829e-10] [-5.67107783e-25 3.28605048e-25 -7.85609829e-10] [-5.67107628e-25 3.28605048e-25 -7.85609829e-10] [ 3.42936816e-25 -1.98711237e-25 4.75067263e-10] [ 3.42936573e-25 -1.98711237e-25 4.75067263e-10] [ 3.42936573e-25 -1.98711237e-25 4.75067263e-10] [-1.14282894e-24 6.62202456e-25 -1.58314482e-09] [-1.14282894e-24 6.62202456e-25 -1.58314482e-09] [-1.14282894e-24 6.62202456e-25 -1.58314482e-09] [-1.46117339e-24 8.46661621e-25 -2.02415448e-09] [-1.46117541e-24 8.46663772e-25 -2.02415448e-09] [-1.46117541e-24 8.46663772e-25 -2.02415448e-09] [-4.78338074e-25 2.77162584e-25 -6.62644749e-10] [-4.78338074e-25 2.77162584e-25 -6.62644749e-10] [-4.78339316e-25 2.77166886e-25 -6.62644749e-10] [-5.61015735e-24 3.25074501e-24 -7.77173316e-09] [-5.61015735e-24 3.25074501e-24 -7.77173316e-09] [-5.61015735e-24 3.25074501e-24 -7.77173316e-09] [ 2.09073464e-24 -1.21145288e-24 2.89631221e-09] [ 2.09073464e-24 -1.21145288e-24 2.89631221e-09] [ 2.09073433e-24 -1.21145288e-24 2.89631221e-09] [-3.42429163e-24 1.98417116e-24 -4.74364610e-09] [-3.42429349e-24 1.98417331e-24 -4.74364610e-09] [-3.42429225e-24 1.98417116e-24 -4.74364610e-09] [ 1.62170746e-24 -9.39683033e-25 2.24653695e-09] [ 1.62170653e-24 -9.39681958e-25 2.24653695e-09] [ 1.62170653e-24 -9.39681958e-25 2.24653695e-09] [ 2.37407331e-24 -1.37563351e-24 3.28878457e-09] [ 2.37407331e-24 -1.37563351e-24 3.28878457e-09] [ 2.37407331e-24 -1.37563351e-24 3.28878457e-09] [ 4.93346402e-24 -2.85864738e-24 6.83428785e-09] [ 4.93346402e-24 -2.85864738e-24 6.83428785e-09] [ 4.93346402e-24 -2.85864738e-24 6.83428785e-09]] stress = [-3.71324824e-11 -3.71324824e-11 6.97859567e-12 -1.51846755e-26 2.62013485e-26 -3.87413422e-27] energy per atom = -6.454272319575325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0