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 10:40:46 -111.355570 21.304090 BFGS: 1 10:40:46 -114.558467 21.216827 BFGS: 2 10:40:46 -117.583230 20.702047 BFGS: 3 10:40:47 -120.641980 20.393011 BFGS: 4 10:40:47 -123.653965 20.030554 BFGS: 5 10:40:47 -126.603623 19.732787 BFGS: 6 10:40:47 -129.512956 19.370322 BFGS: 7 10:40:47 -132.359103 19.086759 BFGS: 8 10:40:47 -135.162185 18.710760 BFGS: 9 10:40:47 -137.911968 18.433802 BFGS: 10 10:40:47 -140.612709 18.122200 BFGS: 11 10:40:47 -143.266156 17.848223 BFGS: 12 10:40:47 -145.868503 17.552613 BFGS: 13 10:40:47 -148.429415 17.289407 BFGS: 14 10:40:47 -150.937935 17.008156 BFGS: 15 10:40:48 -153.404729 16.750729 BFGS: 16 10:40:48 -155.826254 16.480747 BFGS: 17 10:40:48 -158.202736 16.220702 BFGS: 18 10:40:48 -160.535460 15.965719 BFGS: 19 10:40:48 -162.822942 15.706977 BFGS: 20 10:40:48 -165.071502 15.461868 BFGS: 21 10:40:48 -167.276306 15.211355 BFGS: 22 10:40:48 -169.440376 14.968958 BFGS: 23 10:40:48 -171.563024 14.727843 BFGS: 24 10:40:48 -173.646100 14.490098 BFGS: 25 10:40:48 -175.691477 14.255442 BFGS: 26 10:40:49 -177.701003 14.022553 BFGS: 27 10:40:49 -179.673892 13.792699 BFGS: 28 10:40:49 -181.610451 13.566169 BFGS: 29 10:40:49 -183.511670 13.340751 BFGS: 30 10:40:49 -185.379705 13.119782 BFGS: 31 10:40:49 -187.214876 12.898703 BFGS: 32 10:40:49 -189.017767 12.681668 BFGS: 33 10:40:49 -190.788341 12.465970 BFGS: 34 10:40:49 -192.527253 12.253194 BFGS: 35 10:40:49 -194.234798 12.042522 BFGS: 36 10:40:49 -195.911421 11.834336 BFGS: 37 10:40:49 -197.557481 11.628433 BFGS: 38 10:40:49 -199.173367 11.424879 BFGS: 39 10:40:49 -200.759452 11.223616 BFGS: 40 10:40:49 -202.316106 11.024638 BFGS: 41 10:40:49 -203.843699 10.827917 BFGS: 42 10:40:49 -205.342592 10.633433 BFGS: 43 10:40:49 -206.813144 10.441161 BFGS: 44 10:40:49 -208.255712 10.251078 BFGS: 45 10:40:49 -209.670644 10.063162 BFGS: 46 10:40:49 -211.058288 9.877389 BFGS: 47 10:40:49 -212.420760 9.709816 BFGS: 48 10:40:49 -213.769642 9.561776 BFGS: 49 10:40:50 -215.123778 9.574859 BFGS: 50 10:40:50 -216.499682 9.609641 BFGS: 51 10:40:50 -217.880392 9.608037 BFGS: 52 10:40:50 -219.235808 9.590603 BFGS: 53 10:40:50 -220.583908 9.575606 BFGS: 54 10:40:50 -221.931618 9.559991 BFGS: 55 10:40:50 -223.279945 9.548609 BFGS: 56 10:40:50 -224.645660 9.551310 BFGS: 57 10:40:50 -226.070482 9.582257 BFGS: 58 10:40:50 -227.478340 9.582665 BFGS: 59 10:40:50 -228.918247 9.586076 BFGS: 60 10:40:50 -230.417682 9.598439 BFGS: 61 10:40:50 -232.048385 9.627355 BFGS: 62 10:40:50 -233.680464 9.650627 BFGS: 63 10:40:50 -235.447538 9.711110 BFGS: 64 10:40:50 -237.307035 9.779790 BFGS: 65 10:40:50 -239.070801 9.818888 BFGS: 66 10:40:50 -241.078950 9.903341 BFGS: 67 10:40:50 -242.811404 9.918331 BFGS: 68 10:40:50 -244.470204 9.929651 BFGS: 69 10:40:50 -246.030868 9.932952 BFGS: 70 10:40:50 -247.516428 9.926782 BFGS: 71 10:40:51 -248.961416 9.913285 BFGS: 72 10:40:51 -250.388067 9.895731 BFGS: 73 10:40:51 -251.761471 9.871159 BFGS: 74 10:40:51 -253.122640 9.843676 BFGS: 75 10:40:51 -254.502075 9.820684 BFGS: 76 10:40:51 -255.889094 9.808273 BFGS: 77 10:40:51 -257.245974 9.804521 BFGS: 78 10:40:51 -258.542247 9.804535 BFGS: 79 10:40:51 -259.764042 9.805469 BFGS: 80 10:40:51 -260.978013 9.807407 BFGS: 81 10:40:51 -262.138549 9.811660 BFGS: 82 10:40:51 -263.286231 9.815732 BFGS: 83 10:40:51 -264.402879 9.819953 BFGS: 84 10:40:51 -265.498651 9.822180 BFGS: 85 10:40:51 -266.591055 9.820173 BFGS: 86 10:40:51 -267.728649 9.816132 BFGS: 87 10:40:51 -269.105664 9.810072 BFGS: 88 10:40:51 -270.139206 9.804669 BFGS: 89 10:40:51 -271.172953 9.791836 BFGS: 90 10:40:51 -272.181701 9.771896 BFGS: 91 10:40:51 -273.182055 9.743056 BFGS: 92 10:40:51 -274.171064 9.704627 BFGS: 93 10:40:51 -275.149956 9.657291 BFGS: 94 10:40:51 -276.094510 9.608447 BFGS: 95 10:40:51 -277.023426 9.559556 BFGS: 96 10:40:51 -277.930030 9.507005 BFGS: 97 10:40:52 -278.828109 9.447144 BFGS: 98 10:40:52 -279.717036 9.380252 BFGS: 99 10:40:52 -280.599208 9.305689 BFGS: 100 10:40:52 -281.474551 9.223336 BFGS: 101 10:40:52 -282.343373 9.132934 BFGS: 102 10:40:52 -283.205370 9.034343 BFGS: 103 10:40:52 -284.060239 8.927403 BFGS: 104 10:40:52 -284.907492 8.811987 BFGS: 105 10:40:52 -285.746617 8.687968 BFGS: 106 10:40:52 -286.577052 8.555227 BFGS: 107 10:40:52 -287.398244 8.413646 BFGS: 108 10:40:52 -288.209654 8.263108 BFGS: 109 10:40:52 -289.010784 8.103487 BFGS: 110 10:40:52 -289.801186 7.934657 BFGS: 111 10:40:52 -290.580470 7.756481 BFGS: 112 10:40:52 -291.348314 7.568815 BFGS: 113 10:40:52 -292.104459 7.371510 BFGS: 114 10:40:53 -292.848707 7.164409 BFGS: 115 10:40:53 -293.580907 6.947353 BFGS: 116 10:40:53 -294.300949 6.720184 BFGS: 117 10:40:53 -295.008735 6.482751 BFGS: 118 10:40:53 -295.704165 6.234915 BFGS: 119 10:40:53 -296.387104 5.976559 BFGS: 120 10:40:53 -297.057372 5.708559 BFGS: 121 10:40:53 -297.714314 5.431570 BFGS: 122 10:40:53 -298.357689 5.144901 BFGS: 123 10:40:53 -298.988260 4.848160 BFGS: 124 10:40:53 -299.606322 4.549133 BFGS: 125 10:40:53 -300.217125 4.239349 BFGS: 126 10:40:53 -300.817979 3.918740 BFGS: 127 10:40:53 -301.406198 3.587353 BFGS: 128 10:40:53 -301.978970 3.245386 BFGS: 129 10:40:53 -302.533263 2.893209 BFGS: 130 10:40:53 -303.065757 2.531381 BFGS: 131 10:40:53 -303.572823 2.244649 BFGS: 132 10:40:53 -304.050541 2.349980 BFGS: 133 10:40:54 -304.494802 2.453197 BFGS: 134 10:40:54 -304.901495 2.553399 BFGS: 135 10:40:54 -305.266801 2.649627 BFGS: 136 10:40:54 -305.587619 2.740790 BFGS: 137 10:40:54 -305.862176 2.825507 BFGS: 138 10:40:54 -306.090781 2.883333 BFGS: 139 10:40:54 -306.277333 2.914708 BFGS: 140 10:40:54 -306.426451 2.982701 BFGS: 141 10:40:54 -306.516439 2.835487 BFGS: 142 10:40:54 -306.677646 2.813428 BFGS: 143 10:40:54 -306.909850 2.691147 BFGS: 144 10:40:54 -307.122294 2.570292 BFGS: 145 10:40:54 -307.320383 2.440562 BFGS: 146 10:40:54 -307.513215 2.460943 BFGS: 147 10:40:54 -307.700354 2.691568 BFGS: 148 10:40:54 -307.908266 2.914750 BFGS: 149 10:40:54 -308.128551 2.999966 BFGS: 150 10:40:54 -308.354165 2.945507 BFGS: 151 10:40:54 -308.532552 3.104273 BFGS: 152 10:40:54 -308.662691 2.968132 BFGS: 153 10:40:54 -308.780791 2.331019 BFGS: 154 10:40:54 -308.834309 2.161985 BFGS: 155 10:40:55 -308.867706 1.856430 BFGS: 156 10:40:55 -308.912108 1.488127 BFGS: 157 10:40:55 -308.979258 1.437803 BFGS: 158 10:40:55 -309.054937 1.657928 BFGS: 159 10:40:55 -309.124956 1.571639 BFGS: 160 10:40:55 -309.213739 2.416183 BFGS: 161 10:40:55 -309.268730 2.726446 BFGS: 162 10:40:55 -309.310459 2.356382 BFGS: 163 10:40:55 -309.333782 2.049456 BFGS: 164 10:40:55 -309.343483 1.870098 BFGS: 165 10:40:55 -309.355996 1.971618 BFGS: 166 10:40:55 -309.365652 2.092003 BFGS: 167 10:40:55 -309.379766 2.038601 BFGS: 168 10:40:55 -309.386355 1.773617 BFGS: 169 10:40:56 -309.390198 1.729371 BFGS: 170 10:40:56 -309.391450 1.668513 BFGS: 171 10:40:56 -309.392853 1.519678 BFGS: 172 10:40:56 -309.393081 1.514579 BFGS: 173 10:40:56 -309.394085 1.530896 BFGS: 174 10:40:56 -309.394491 1.565227 BFGS: 175 10:40:56 -309.396042 1.697132 BFGS: 176 10:40:56 -309.398183 1.806145 BFGS: 177 10:40:56 -309.404002 1.941749 BFGS: 178 10:40:57 -309.415664 1.980442 BFGS: 179 10:40:57 -309.437876 1.742251 BFGS: 180 10:40:57 -309.468124 1.056477 BFGS: 181 10:40:57 -309.492671 0.938645 BFGS: 182 10:40:57 -309.506256 0.968378 BFGS: 183 10:40:57 -309.514791 0.978181 BFGS: 184 10:40:57 -309.523146 0.972987 BFGS: 185 10:40:57 -309.532931 0.949674 BFGS: 186 10:40:57 -309.541575 0.912718 BFGS: 187 10:40:57 -309.545615 0.843166 BFGS: 188 10:40:58 -309.549141 0.890349 BFGS: 189 10:40:58 -309.551166 0.925061 BFGS: 190 10:40:58 -309.552282 0.944374 BFGS: 191 10:40:58 -309.553103 0.956157 BFGS: 192 10:40:58 -309.553517 0.957079 BFGS: 193 10:40:58 -309.553795 0.953407 BFGS: 194 10:40:58 -309.553892 0.950187 BFGS: 195 10:40:58 -309.553992 0.943100 BFGS: 196 10:40:58 -309.554016 0.941729 BFGS: 197 10:40:58 -309.554125 0.937479 BFGS: 198 10:40:58 -309.554293 0.933603 BFGS: 199 10:40:58 -309.554786 0.926146 BFGS: 200 10:40:59 -309.555928 0.914176 BFGS: 201 10:40:59 -309.558835 0.891354 BFGS: 202 10:40:59 -309.565857 0.846846 BFGS: 203 10:40:59 -309.582333 0.756285 BFGS: 204 10:40:59 -309.610475 0.801134 BFGS: 205 10:40:59 -309.643009 0.791889 BFGS: 206 10:40:59 -309.679656 0.722281 BFGS: 207 10:40:59 -309.717861 0.597737 BFGS: 208 10:40:59 -309.753710 0.506495 BFGS: 209 10:40:59 -309.781893 0.417820 BFGS: 210 10:40:59 -309.795154 0.272347 BFGS: 211 10:40:59 -309.797594 0.211147 BFGS: 212 10:40:59 -309.802687 0.136968 BFGS: 213 10:40:59 -309.804093 0.076439 BFGS: 214 10:40:59 -309.804905 0.037645 BFGS: 215 10:40:59 -309.805052 0.010675 BFGS: 216 10:40:59 -309.805070 0.003302 BFGS: 217 10:41:00 -309.805071 0.001153 BFGS: 218 10:41:00 -309.805071 0.000344 BFGS: 219 10:41:00 -309.805071 0.000181 BFGS: 220 10:41:00 -309.805071 0.000111 BFGS: 221 10:41:00 -309.805071 0.000042 BFGS: 222 10:41:00 -309.805071 0.000005 BFGS: 223 10:41:00 -309.805071 0.000002 BFGS: 224 10:41:00 -309.805071 0.000000 BFGS: 225 10:41:00 -309.805071 0.000000 BFGS: 226 10:41:00 -309.805071 0.000000 BFGS: 227 10:41:00 -309.805071 0.000000 BFGS: 228 10:41:00 -309.805071 0.000000 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