element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 15:51:24 -105.379757 121.543048 BFGS: 1 15:51:25 -117.732725 27.937967 BFGS: 2 15:51:25 -122.836022 16.549473 BFGS: 3 15:51:25 -125.866598 15.234452 BFGS: 4 15:51:25 -127.829975 13.482924 BFGS: 5 15:51:25 -129.184467 11.058611 BFGS: 6 15:51:25 -130.039978 7.896682 BFGS: 7 15:51:25 -130.457689 4.059121 BFGS: 8 15:51:25 -130.557497 1.062321 BFGS: 9 15:51:25 -130.576893 1.017688 BFGS: 10 15:51:25 -130.656137 2.307631 BFGS: 11 15:51:25 -130.750779 3.845987 BFGS: 12 15:51:25 -130.880205 4.861811 BFGS: 13 15:51:25 -131.055328 5.383430 BFGS: 14 15:51:25 -131.264270 5.514019 BFGS: 15 15:51:25 -131.505680 5.355548 BFGS: 16 15:51:25 -131.775249 5.007686 BFGS: 17 15:51:25 -132.070589 4.571263 BFGS: 18 15:51:25 -132.392068 4.053323 BFGS: 19 15:51:25 -132.738656 4.609009 BFGS: 20 15:51:25 -133.112393 5.313900 BFGS: 21 15:51:25 -133.512989 5.939921 BFGS: 22 15:51:25 -133.946831 6.614429 BFGS: 23 15:51:25 -134.409447 7.281397 BFGS: 24 15:51:25 -134.905605 7.962391 BFGS: 25 15:51:25 -135.437176 8.657881 BFGS: 26 15:51:25 -136.006324 9.370850 BFGS: 27 15:51:25 -136.615118 10.104133 BFGS: 28 15:51:25 -137.265605 10.903015 BFGS: 29 15:51:25 -137.961690 11.677972 BFGS: 30 15:51:25 -138.707608 12.516095 BFGS: 31 15:51:25 -139.497233 13.358517 BFGS: 32 15:51:26 -140.336415 14.233257 BFGS: 33 15:51:26 -141.226754 15.141998 BFGS: 34 15:51:26 -142.170302 16.087256 BFGS: 35 15:51:26 -143.169116 17.070677 BFGS: 36 15:51:26 -144.225327 18.093614 BFGS: 37 15:51:26 -145.345110 19.253214 BFGS: 38 15:51:26 -146.524624 20.354883 BFGS: 39 15:51:26 -147.770808 21.504215 BFGS: 40 15:51:26 -149.086790 22.700433 BFGS: 41 15:51:26 -150.470277 23.934493 BFGS: 42 15:51:26 -151.925812 25.211661 BFGS: 43 15:51:26 -153.456527 26.567824 BFGS: 44 15:51:26 -155.064307 27.923796 BFGS: 45 15:51:26 -156.752246 29.315512 BFGS: 46 15:51:26 -158.522718 30.739697 BFGS: 47 15:51:26 -160.378127 32.191144 BFGS: 48 15:51:26 -162.320839 33.663242 BFGS: 49 15:51:26 -164.355363 35.273839 BFGS: 50 15:51:26 -166.480571 36.768099 BFGS: 51 15:51:26 -168.701008 38.243877 BFGS: 52 15:51:26 -171.017550 39.696065 BFGS: 53 15:51:26 -173.432263 41.181499 BFGS: 54 15:51:26 -175.946406 42.603270 BFGS: 55 15:51:26 -178.559444 43.884023 BFGS: 56 15:51:26 -181.270982 45.008501 BFGS: 57 15:51:26 -184.084703 45.968966 BFGS: 58 15:51:26 -186.996299 46.722954 BFGS: 59 15:51:26 -189.997119 47.239311 BFGS: 60 15:51:27 -193.019634 47.475292 BFGS: 61 15:51:27 -195.724282 47.538769 BFGS: 62 15:51:27 -198.527348 46.622916 BFGS: 63 15:51:27 -201.419598 45.101896 BFGS: 64 15:51:27 -204.360040 42.679421 BFGS: 65 15:51:27 -207.344594 39.281409 BFGS: 66 15:51:27 -210.357193 34.795105 BFGS: 67 15:51:27 -213.371841 28.796660 BFGS: 68 15:51:27 -216.395412 21.186355 BFGS: 69 15:51:27 -219.400125 21.740469 BFGS: 70 15:51:27 -222.398519 23.526627 BFGS: 71 15:51:27 -225.419695 25.311457 BFGS: 72 15:51:27 -228.143036 31.741761 BFGS: 73 15:51:27 -230.603667 45.817956 BFGS: 74 15:51:27 -233.020788 58.173879 BFGS: 75 15:51:27 -235.494039 69.306787 BFGS: 76 15:51:27 -238.055199 79.535101 BFGS: 77 15:51:27 -240.705576 88.867406 BFGS: 78 15:51:27 -243.436775 97.490725 BFGS: 79 15:51:27 -246.235856 105.321835 BFGS: 80 15:51:27 -249.088332 112.314209 BFGS: 81 15:51:27 -251.978566 118.433508 BFGS: 82 15:51:27 -254.893375 123.598119 BFGS: 83 15:51:28 -257.806127 127.604486 BFGS: 84 15:51:28 -260.708257 130.627868 BFGS: 85 15:51:28 -263.590445 132.698909 BFGS: 86 15:51:28 -266.440025 133.558113 BFGS: 87 15:51:28 -269.244751 133.539585 BFGS: 88 15:51:28 -272.002834 132.654867 BFGS: 89 15:51:28 -274.700508 131.325078 BFGS: 90 15:51:28 -277.340237 129.123623 BFGS: 91 15:51:28 -279.914923 126.670291 BFGS: 92 15:51:28 -282.429256 123.623851 BFGS: 93 15:51:28 -284.879665 120.396579 BFGS: 94 15:51:28 -287.269014 116.944326 BFGS: 95 15:51:28 -289.599374 113.385434 BFGS: 96 15:51:28 -291.868065 109.849557 BFGS: 97 15:51:28 -294.086931 106.222341 BFGS: 98 15:51:28 -296.258947 102.646598 BFGS: 99 15:51:28 -298.387291 99.382590 BFGS: 100 15:51:28 -300.482780 95.817221 BFGS: 101 15:51:28 -302.545298 92.529922 BFGS: 102 15:51:28 -304.583287 89.280381 BFGS: 103 15:51:29 -306.606387 86.127073 BFGS: 104 15:51:29 -308.644940 83.143680 BFGS: 105 15:51:29 -310.699651 80.155771 BFGS: 106 15:51:29 -312.779186 77.137392 BFGS: 107 15:51:29 -314.892154 74.063584 BFGS: 108 15:51:29 -317.046284 70.914406 BFGS: 109 15:51:29 -319.248257 67.681468 BFGS: 110 15:51:29 -321.509616 64.415704 BFGS: 111 15:51:29 -323.837886 61.040195 BFGS: 112 15:51:29 -326.232122 57.462257 BFGS: 113 15:51:29 -328.706808 53.830130 BFGS: 114 15:51:29 -331.262171 50.116263 BFGS: 115 15:51:29 -333.909707 46.152710 BFGS: 116 15:51:29 -336.660981 42.340746 BFGS: 117 15:51:29 -339.530893 38.371915 BFGS: 118 15:51:29 -342.517077 34.459466 BFGS: 119 15:51:29 -345.617427 30.988184 BFGS: 120 15:51:30 -348.818726 30.195892 BFGS: 121 15:51:30 -352.082749 30.112016 BFGS: 122 15:51:30 -355.327148 30.297701 BFGS: 123 15:51:30 -358.444901 29.364321 BFGS: 124 15:51:30 -361.298990 27.593832 BFGS: 125 15:51:30 -363.651206 26.627589 BFGS: 126 15:51:30 -365.304260 24.768687 BFGS: 127 15:51:30 -366.467418 20.165880 BFGS: 128 15:51:30 -367.646388 9.940070 BFGS: 129 15:51:30 -368.134768 6.468140 BFGS: 130 15:51:30 -368.203895 2.673190 BFGS: 131 15:51:30 -368.209048 1.355478 BFGS: 132 15:51:30 -368.216110 0.860171 BFGS: 133 15:51:30 -368.216692 0.805792 BFGS: 134 15:51:30 -368.216839 0.686939 BFGS: 135 15:51:30 -368.216858 0.665728 BFGS: 136 15:51:31 -368.216971 0.540104 BFGS: 137 15:51:31 -368.217107 0.437571 BFGS: 138 15:51:31 -368.217530 0.367958 BFGS: 139 15:51:31 -368.218173 0.346252 BFGS: 140 15:51:31 -368.218885 0.214279 BFGS: 141 15:51:31 -368.219206 0.139212 BFGS: 142 15:51:31 -368.219259 0.032890 BFGS: 143 15:51:31 -368.219261 0.002259 BFGS: 144 15:51:31 -368.219261 0.000127 BFGS: 145 15:51:31 -368.219261 0.000006 BFGS: 146 15:51:31 -368.219261 0.000000 BFGS: 147 15:51:31 -368.219261 0.000000 Minimization converged after 147 steps. Maximum force component: 9.982772954629515e-10 eV/Angstrom Maximum stress component: 5.397235367964514e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.33234396e-01 2.18817833e-32 0.00000000e+00] [3.66765604e-01 2.94441572e-32 3.77779697e-34] [1.33234396e-01 5.00000000e-01 0.00000000e+00] [8.66765604e-01 5.00000000e-01 3.84056826e-34] [8.66765604e-01 0.00000000e+00 5.00000000e-01] [1.33234396e-01 1.90261911e-35 5.00000000e-01] [3.66765604e-01 5.00000000e-01 5.00000000e-01] [6.33234396e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[5.377929488455693, -6.550890021879169e-35, 0.0], [-5.579317668725761e-35, 2.51379111153149, 0.0], [0.0, 0.0, 1.491107756060638]]) forces = [[ 3.56142200e-10 -4.33819073e-45 0.00000000e+00] [-3.56142200e-10 4.33819073e-45 0.00000000e+00] [ 3.56142200e-10 -4.33819073e-45 0.00000000e+00] [-3.56142200e-10 4.33819073e-45 0.00000000e+00] [ 9.98277295e-10 -1.21600791e-44 0.00000000e+00] [-9.98277295e-10 1.21600791e-44 0.00000000e+00] [ 9.98277295e-10 -1.21600791e-44 0.00000000e+00] [-9.98277295e-10 1.21600791e-44 0.00000000e+00]] stress = [-9.68428301e-11 -7.45548675e-11 -5.39723537e-10 0.00000000e+00 0.00000000e+00 -1.78787078e-45] energy per atom = -46.02740767503837 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_65_gh, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.