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 09:41:37 -105.379757 121.543048 BFGS: 1 09:41:38 -117.732725 27.937967 BFGS: 2 09:41:38 -122.836022 16.549473 BFGS: 3 09:41:39 -125.866598 15.234452 BFGS: 4 09:41:39 -127.829975 13.482924 BFGS: 5 09:41:39 -129.184467 11.058611 BFGS: 6 09:41:39 -130.039978 7.896682 BFGS: 7 09:41:39 -130.457689 4.059121 BFGS: 8 09:41:39 -130.557497 1.062321 BFGS: 9 09:41:39 -130.576893 1.017688 BFGS: 10 09:41:39 -130.656137 2.307631 BFGS: 11 09:41:39 -130.750779 3.845987 BFGS: 12 09:41:39 -130.880205 4.861811 BFGS: 13 09:41:39 -131.055328 5.383430 BFGS: 14 09:41:39 -131.264270 5.514019 BFGS: 15 09:41:39 -131.505680 5.355548 BFGS: 16 09:41:40 -131.775249 5.007686 BFGS: 17 09:41:40 -132.070589 4.571263 BFGS: 18 09:41:40 -132.392068 4.053323 BFGS: 19 09:41:40 -132.738656 4.609009 BFGS: 20 09:41:40 -133.112393 5.313900 BFGS: 21 09:41:40 -133.512989 5.939921 BFGS: 22 09:41:40 -133.946831 6.614429 BFGS: 23 09:41:40 -134.409447 7.281397 BFGS: 24 09:41:40 -134.905605 7.962391 BFGS: 25 09:41:40 -135.437176 8.657881 BFGS: 26 09:41:40 -136.006324 9.370850 BFGS: 27 09:41:40 -136.615118 10.104133 BFGS: 28 09:41:40 -137.265605 10.903015 BFGS: 29 09:41:40 -137.961690 11.677972 BFGS: 30 09:41:41 -138.707608 12.516095 BFGS: 31 09:41:41 -139.497233 13.358517 BFGS: 32 09:41:41 -140.336415 14.233257 BFGS: 33 09:41:42 -141.226754 15.141998 BFGS: 34 09:41:42 -142.170302 16.087256 BFGS: 35 09:41:42 -143.169116 17.070677 BFGS: 36 09:41:43 -144.225327 18.093614 BFGS: 37 09:41:43 -145.345110 19.253214 BFGS: 38 09:41:43 -146.524624 20.354883 BFGS: 39 09:41:44 -147.770808 21.504215 BFGS: 40 09:41:44 -149.086790 22.700433 BFGS: 41 09:41:44 -150.470277 23.934493 BFGS: 42 09:41:45 -151.925812 25.211661 BFGS: 43 09:41:45 -153.456527 26.567824 BFGS: 44 09:41:45 -155.064307 27.923796 BFGS: 45 09:41:45 -156.752246 29.315512 BFGS: 46 09:41:45 -158.522718 30.739697 BFGS: 47 09:41:45 -160.378127 32.191144 BFGS: 48 09:41:45 -162.320839 33.663242 BFGS: 49 09:41:45 -164.355363 35.273839 BFGS: 50 09:41:45 -166.480571 36.768099 BFGS: 51 09:41:45 -168.701008 38.243877 BFGS: 52 09:41:45 -171.017550 39.696065 BFGS: 53 09:41:45 -173.432263 41.181499 BFGS: 54 09:41:45 -175.946406 42.603270 BFGS: 55 09:41:45 -178.559444 43.884023 BFGS: 56 09:41:46 -181.270982 45.008501 BFGS: 57 09:41:46 -184.084703 45.968966 BFGS: 58 09:41:46 -186.996299 46.722954 BFGS: 59 09:41:46 -189.997119 47.239311 BFGS: 60 09:41:46 -193.019634 47.475292 BFGS: 61 09:41:46 -195.724282 47.538769 BFGS: 62 09:41:46 -198.527348 46.622916 BFGS: 63 09:41:46 -201.419598 45.101896 BFGS: 64 09:41:47 -204.360040 42.679421 BFGS: 65 09:41:47 -207.344594 39.281409 BFGS: 66 09:41:47 -210.357193 34.795105 BFGS: 67 09:41:47 -213.371841 28.796660 BFGS: 68 09:41:47 -216.395412 21.186355 BFGS: 69 09:41:47 -219.400125 21.740469 BFGS: 70 09:41:47 -222.398519 23.526627 BFGS: 71 09:41:47 -225.419695 25.311457 BFGS: 72 09:41:48 -228.143036 31.741761 BFGS: 73 09:41:48 -230.603667 45.817956 BFGS: 74 09:41:48 -233.020788 58.173879 BFGS: 75 09:41:48 -235.494039 69.306787 BFGS: 76 09:41:49 -238.055199 79.535101 BFGS: 77 09:41:49 -240.705576 88.867406 BFGS: 78 09:41:49 -243.436775 97.490725 BFGS: 79 09:41:49 -246.235856 105.321835 BFGS: 80 09:41:50 -249.088332 112.314209 BFGS: 81 09:41:50 -251.978566 118.433508 BFGS: 82 09:41:50 -254.893375 123.598119 BFGS: 83 09:41:50 -257.806127 127.604486 BFGS: 84 09:41:50 -260.708257 130.627868 BFGS: 85 09:41:50 -263.590445 132.698909 BFGS: 86 09:41:50 -266.440025 133.558113 BFGS: 87 09:41:50 -269.244751 133.539585 BFGS: 88 09:41:50 -272.002834 132.654867 BFGS: 89 09:41:51 -274.700508 131.325078 BFGS: 90 09:41:51 -277.340237 129.123623 BFGS: 91 09:41:51 -279.914923 126.670291 BFGS: 92 09:41:51 -282.429256 123.623851 BFGS: 93 09:41:51 -284.879665 120.396579 BFGS: 94 09:41:51 -287.269014 116.944326 BFGS: 95 09:41:51 -289.599374 113.385434 BFGS: 96 09:41:51 -291.868065 109.849557 BFGS: 97 09:41:51 -294.086931 106.222341 BFGS: 98 09:41:51 -296.258947 102.646598 BFGS: 99 09:41:51 -298.387291 99.382590 BFGS: 100 09:41:51 -300.482780 95.817221 BFGS: 101 09:41:51 -302.545298 92.529922 BFGS: 102 09:41:51 -304.583287 89.280381 BFGS: 103 09:41:51 -306.606387 86.127073 BFGS: 104 09:41:51 -308.644940 83.143680 BFGS: 105 09:41:51 -310.699651 80.155771 BFGS: 106 09:41:51 -312.779186 77.137392 BFGS: 107 09:41:52 -314.892154 74.063584 BFGS: 108 09:41:52 -317.046284 70.914406 BFGS: 109 09:41:52 -319.248257 67.681468 BFGS: 110 09:41:52 -321.509616 64.415704 BFGS: 111 09:41:52 -323.837886 61.040195 BFGS: 112 09:41:52 -326.232122 57.462257 BFGS: 113 09:41:52 -328.706808 53.830130 BFGS: 114 09:41:52 -331.262171 50.116263 BFGS: 115 09:41:52 -333.909707 46.152710 BFGS: 116 09:41:52 -336.660981 42.340746 BFGS: 117 09:41:52 -339.530893 38.371915 BFGS: 118 09:41:52 -342.517077 34.459466 BFGS: 119 09:41:52 -345.617427 30.988184 BFGS: 120 09:41:52 -348.818726 30.195892 BFGS: 121 09:41:52 -352.082749 30.112016 BFGS: 122 09:41:52 -355.327148 30.297701 BFGS: 123 09:41:53 -358.444901 29.364321 BFGS: 124 09:41:53 -361.298990 27.593832 BFGS: 125 09:41:53 -363.651206 26.627589 BFGS: 126 09:41:53 -365.304260 24.768687 BFGS: 127 09:41:53 -366.467418 20.165880 BFGS: 128 09:41:53 -367.646388 9.940070 BFGS: 129 09:41:53 -368.134768 6.468140 BFGS: 130 09:41:53 -368.203895 2.673190 BFGS: 131 09:41:54 -368.209048 1.355478 BFGS: 132 09:41:54 -368.216110 0.860171 BFGS: 133 09:41:54 -368.216692 0.805792 BFGS: 134 09:41:54 -368.216839 0.686939 BFGS: 135 09:41:54 -368.216858 0.665728 BFGS: 136 09:41:54 -368.216971 0.540104 BFGS: 137 09:41:54 -368.217107 0.437571 BFGS: 138 09:41:54 -368.217530 0.367958 BFGS: 139 09:41:55 -368.218173 0.346252 BFGS: 140 09:41:55 -368.218885 0.214279 BFGS: 141 09:41:55 -368.219206 0.139212 BFGS: 142 09:41:55 -368.219259 0.032890 BFGS: 143 09:41:55 -368.219261 0.002259 BFGS: 144 09:41:55 -368.219261 0.000127 BFGS: 145 09:41:55 -368.219261 0.000006 BFGS: 146 09:41:55 -368.219261 0.000000 BFGS: 147 09:41:55 -368.219261 0.000000 Minimization converged after 147 steps. Maximum force component: 9.982825373636153e-10 eV/Angstrom Maximum stress component: 5.397016829154457e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.33234396e-01 1.78568406e-32 4.28541309e-33] [3.66765604e-01 0.00000000e+00 0.00000000e+00] [1.33234396e-01 5.00000000e-01 4.30458981e-33] [8.66765604e-01 5.00000000e-01 7.79753892e-34] [8.66765604e-01 0.00000000e+00 5.00000000e-01] [1.33234396e-01 3.86021107e-35 5.00000000e-01] [3.66765604e-01 5.00000000e-01 5.00000000e-01] [6.33234396e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[5.377929488455692, -5.25722443733927e-35, 0.0], [1.5794565516094577e-35, 2.5137911115314906, 0.0], [0.0, 0.0, 1.491107756060638]]) forces = [[ 3.56199407e-10 -3.48204682e-45 0.00000000e+00] [-3.56199407e-10 3.48204682e-45 0.00000000e+00] [ 3.56199407e-10 -3.48204682e-45 0.00000000e+00] [-3.56199407e-10 3.48204682e-45 0.00000000e+00] [ 9.98282537e-10 -9.75876564e-45 0.00000000e+00] [-9.98282537e-10 9.75876564e-45 0.00000000e+00] [ 9.98282537e-10 -9.75876564e-45 0.00000000e+00] [-9.98282537e-10 9.75876564e-45 0.00000000e+00]] stress = [-9.68916488e-11 -7.44792602e-11 -5.39701683e-10 0.00000000e+00 0.00000000e+00 2.91760267e-32] energy per atom = -46.027407675038376 =============================================== 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.