element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 16:47:54 -89.053112 1.290228 BFGS: 1 16:47:55 -89.099178 1.201090 BFGS: 2 16:47:55 -89.207310 0.951228 BFGS: 3 16:47:55 -89.289895 0.689224 BFGS: 4 16:47:55 -89.345715 0.414592 BFGS: 5 16:47:55 -89.373524 0.126804 BFGS: 6 16:47:55 -89.376663 0.073150 BFGS: 7 16:47:55 -89.376823 0.073171 BFGS: 8 16:47:55 -89.384226 0.074185 BFGS: 9 16:47:55 -89.391554 0.075083 BFGS: 10 16:47:55 -89.398884 0.075831 BFGS: 11 16:47:55 -89.406223 0.076406 BFGS: 12 16:47:55 -89.413565 0.089868 BFGS: 13 16:47:55 -89.420894 0.103310 BFGS: 14 16:47:55 -89.428195 0.115837 BFGS: 15 16:47:55 -89.435442 0.127523 BFGS: 16 16:47:55 -89.442609 0.138406 BFGS: 17 16:47:55 -89.449661 0.148501 BFGS: 18 16:47:55 -89.456560 0.157802 BFGS: 19 16:47:55 -89.463260 0.166279 BFGS: 20 16:47:56 -89.469709 0.173881 BFGS: 21 16:47:56 -89.475850 0.180527 BFGS: 22 16:47:56 -89.481619 0.186097 BFGS: 23 16:47:56 -89.486945 0.190440 BFGS: 24 16:47:56 -89.491750 0.193298 BFGS: 25 16:47:56 -89.495951 0.194293 BFGS: 26 16:47:56 -89.499462 0.192817 BFGS: 27 16:47:56 -89.502214 0.187789 BFGS: 28 16:47:56 -89.504180 0.176859 BFGS: 29 16:47:56 -89.505540 0.153276 BFGS: 30 16:47:56 -89.506672 0.127212 BFGS: 31 16:47:56 -89.509680 0.026552 BFGS: 32 16:47:56 -89.510257 0.009546 BFGS: 33 16:47:56 -89.510335 0.005949 BFGS: 34 16:47:56 -89.510342 0.004787 BFGS: 35 16:47:56 -89.510347 0.003218 BFGS: 36 16:47:56 -89.510351 0.001398 BFGS: 37 16:47:56 -89.510352 0.001120 BFGS: 38 16:47:57 -89.510352 0.000992 BFGS: 39 16:47:57 -89.510352 0.000957 BFGS: 40 16:47:57 -89.510352 0.000882 BFGS: 41 16:47:57 -89.510352 0.000778 BFGS: 42 16:47:57 -89.510353 0.001452 BFGS: 43 16:47:57 -89.510356 0.002576 BFGS: 44 16:47:57 -89.510362 0.004450 BFGS: 45 16:47:57 -89.510378 0.007639 BFGS: 46 16:47:57 -89.510423 0.013407 BFGS: 47 16:47:57 -89.510477 0.017711 BFGS: 48 16:47:57 -89.510538 0.021420 BFGS: 49 16:47:57 -89.510605 0.024915 BFGS: 50 16:47:57 -89.510673 0.028347 BFGS: 51 16:47:57 -89.510744 0.031782 BFGS: 52 16:47:57 -89.510816 0.035257 BFGS: 53 16:47:57 -89.510888 0.038792 BFGS: 54 16:47:57 -89.510960 0.042397 BFGS: 55 16:47:57 -89.511032 0.046076 BFGS: 56 16:47:58 -89.511104 0.049827 BFGS: 57 16:47:58 -89.511176 0.053665 BFGS: 58 16:47:58 -89.511248 0.057580 BFGS: 59 16:47:58 -89.511320 0.061565 BFGS: 60 16:47:58 -89.511392 0.065621 BFGS: 61 16:47:58 -89.511466 0.069756 BFGS: 62 16:47:58 -89.511541 0.073952 BFGS: 63 16:47:58 -89.511618 0.078197 BFGS: 64 16:47:58 -89.511699 0.082474 BFGS: 65 16:47:58 -89.511786 0.086767 BFGS: 66 16:47:58 -89.511881 0.091052 BFGS: 67 16:47:58 -89.511986 0.095302 BFGS: 68 16:47:58 -89.512106 0.099498 BFGS: 69 16:47:58 -89.512242 0.103618 BFGS: 70 16:47:58 -89.512398 0.107655 BFGS: 71 16:47:58 -89.512576 0.111604 BFGS: 72 16:47:58 -89.512772 0.115514 BFGS: 73 16:47:59 -89.512989 0.119378 BFGS: 74 16:47:59 -89.513226 0.123193 BFGS: 75 16:47:59 -89.513488 0.126968 BFGS: 76 16:47:59 -89.513765 0.130790 BFGS: 77 16:47:59 -89.514058 0.134665 BFGS: 78 16:47:59 -89.514385 0.138762 BFGS: 79 16:47:59 -89.514795 0.142918 BFGS: 80 16:47:59 -89.515326 0.146553 BFGS: 81 16:47:59 -89.515995 0.149510 BFGS: 82 16:47:59 -89.516806 0.151788 BFGS: 83 16:47:59 -89.517749 0.153496 BFGS: 84 16:47:59 -89.518833 0.154693 BFGS: 85 16:47:59 -89.520058 0.155422 BFGS: 86 16:47:59 -89.521422 0.155713 BFGS: 87 16:47:59 -89.522920 0.155658 BFGS: 88 16:47:59 -89.524555 0.155309 BFGS: 89 16:47:59 -89.526338 0.154656 BFGS: 90 16:48:00 -89.528267 0.153757 BFGS: 91 16:48:00 -89.530345 0.152652 BFGS: 92 16:48:00 -89.532574 0.151373 BFGS: 93 16:48:00 -89.534958 0.149936 BFGS: 94 16:48:00 -89.537506 0.148356 BFGS: 95 16:48:00 -89.540229 0.146604 BFGS: 96 16:48:00 -89.543139 0.144715 BFGS: 97 16:48:00 -89.546244 0.142704 BFGS: 98 16:48:00 -89.549559 0.140567 BFGS: 99 16:48:00 -89.553096 0.138323 BFGS: 100 16:48:00 -89.556865 0.135987 BFGS: 101 16:48:00 -89.560876 0.133587 BFGS: 102 16:48:00 -89.565142 0.131139 BFGS: 103 16:48:00 -89.569673 0.128655 BFGS: 104 16:48:00 -89.574481 0.126136 BFGS: 105 16:48:00 -89.579580 0.123596 BFGS: 106 16:48:00 -89.584983 0.121067 BFGS: 107 16:48:01 -89.590703 0.118564 BFGS: 108 16:48:01 -89.596747 0.116103 BFGS: 109 16:48:01 -89.603126 0.113725 BFGS: 110 16:48:01 -89.609845 0.111463 BFGS: 111 16:48:01 -89.616907 0.109353 BFGS: 112 16:48:01 -89.624307 0.107436 BFGS: 113 16:48:01 -89.632036 0.105766 BFGS: 114 16:48:01 -89.640076 0.104396 BFGS: 115 16:48:01 -89.648396 0.103395 BFGS: 116 16:48:01 -89.656949 0.102879 BFGS: 117 16:48:01 -89.665665 0.102995 BFGS: 118 16:48:01 -89.674423 0.103742 BFGS: 119 16:48:01 -89.683134 0.105301 BFGS: 120 16:48:01 -89.691644 0.107796 BFGS: 121 16:48:01 -89.699706 0.111347 BFGS: 122 16:48:01 -89.706908 0.116059 BFGS: 123 16:48:01 -89.712434 0.122373 BFGS: 124 16:48:02 -89.714786 0.128340 BFGS: 125 16:48:02 -89.715863 0.123319 BFGS: 126 16:48:02 -89.720158 0.055473 BFGS: 127 16:48:02 -89.721472 0.013763 BFGS: 128 16:48:02 -89.721601 0.006996 BFGS: 129 16:48:02 -89.721652 0.001845 BFGS: 130 16:48:02 -89.721655 0.000360 BFGS: 131 16:48:02 -89.721655 0.000054 BFGS: 132 16:48:02 -89.721655 0.000015 BFGS: 133 16:48:02 -89.721655 0.000001 BFGS: 134 16:48:02 -89.721655 0.000000 BFGS: 135 16:48:02 -89.721655 0.000000 Minimization converged after 135 steps. Maximum force component: 2.3570624925603116e-09 eV/Angstrom Maximum stress component: 1.6435924318464956e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.02871739e-30 1.20574348e-29 2.50000000e-01] [9.77323747e-30 2.41148696e-29 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 9.16241568e-01] [6.66666667e-01 3.33333333e-01 4.16241568e-01] [6.66666667e-01 3.33333333e-01 8.37584317e-02] [3.33333333e-01 6.66666667e-01 5.83758432e-01] [3.33333333e-01 6.66666667e-01 8.37152775e-02] [6.66666667e-01 3.33333333e-01 5.83715277e-01] [6.66666667e-01 3.33333333e-01 9.16284723e-01] [3.33333333e-01 6.66666667e-01 4.16284723e-01]] cellpar = Cell([[2.4174909608758197, 1.0834890636696428e-17, -6.363799421188379e-16], [-1.2087454804379099, 2.09360858553771, -1.6502085364153405e-14], [-7.20768851034785e-15, -2.674083261854277e-13, 20.19864507944234]]) forces = [[-9.53532054e-31 -4.27361082e-48 2.51007629e-46] [ 1.27137607e-30 -5.50521988e-31 8.29891742e-32] [ 3.17844018e-31 1.42453694e-48 -8.36692095e-47] [-1.76438873e-47 -5.50521988e-31 4.42295254e-45] [ 7.95848423e-25 2.95263887e-23 -2.23027096e-09] [ 7.95851601e-25 2.95263876e-23 -2.23027096e-09] [-7.95849853e-25 -2.95263884e-23 2.23027096e-09] [-7.95852873e-25 -2.95263854e-23 2.23027096e-09] [ 8.41091309e-25 3.12049725e-23 -2.35706249e-09] [ 8.41098461e-25 3.12049689e-23 -2.35706249e-09] [-8.41092740e-25 -3.12049722e-23 2.35706249e-09] [-8.41097825e-25 -3.12049700e-23 2.35706249e-09]] stress = [ 1.64359243e-10 1.64359243e-10 1.30129030e-12 2.18639423e-24 5.89925363e-26 -3.81994369e-25] energy per atom = -7.47680460247015 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0