element(s): ['C'] AFLOW prototype label: A_hP12_194_e2f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.18686753] [0.33333333 0.66666667 0.52076763] [0.33333333 0.66666667 0.6450971 ]] spacegroup = 194 cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]] ========================================= Step Time Energy fmax BFGS: 0 14:31:30 -218.238999 16.8775 BFGS: 1 14:31:30 -220.619995 15.8842 BFGS: 2 14:31:30 -222.904853 15.6758 BFGS: 3 14:31:30 -225.042185 14.3546 BFGS: 4 14:31:30 -227.154729 13.8472 BFGS: 5 14:31:30 -229.097170 12.8350 BFGS: 6 14:31:30 -230.900771 11.6799 BFGS: 7 14:31:30 -232.533300 10.5366 BFGS: 8 14:31:30 -233.986550 9.0536 BFGS: 9 14:31:30 -235.213857 7.7224 BFGS: 10 14:31:30 -236.227512 6.1539 BFGS: 11 14:31:31 -236.979065 4.5669 BFGS: 12 14:31:31 -237.486580 2.8350 BFGS: 13 14:31:31 -237.702561 2.0735 BFGS: 14 14:31:31 -237.724079 1.2743 BFGS: 15 14:31:31 -237.733033 0.5995 BFGS: 16 14:31:31 -237.744381 0.7332 BFGS: 17 14:31:31 -237.781880 2.6882 BFGS: 18 14:31:31 -237.880183 2.5340 BFGS: 19 14:31:31 -237.373770 12.8659 BFGS: 20 14:31:31 -238.102716 3.8536 BFGS: 21 14:31:31 -238.377339 5.1304 BFGS: 22 14:31:31 -238.648656 6.5515 BFGS: 23 14:31:31 -238.915750 8.1035 BFGS: 24 14:31:31 -239.125631 10.8283 BFGS: 25 14:31:31 -239.305672 12.9446 BFGS: 26 14:31:31 -239.503287 13.6182 BFGS: 27 14:31:31 -239.683665 15.1160 BFGS: 28 14:31:31 -239.857051 17.0002 BFGS: 29 14:31:31 -240.064097 16.9955 BFGS: 30 14:31:31 -240.258065 18.1608 BFGS: 31 14:31:32 -240.452726 19.4307 BFGS: 32 14:31:32 -240.654518 20.8206 BFGS: 33 14:31:32 -240.869548 23.5022 BFGS: 34 14:31:32 -241.099267 26.2692 BFGS: 35 14:31:32 -241.347085 29.1466 BFGS: 36 14:31:32 -241.616059 32.0955 BFGS: 37 14:31:32 -241.909567 35.1209 BFGS: 38 14:31:32 -242.231276 38.1736 BFGS: 39 14:31:32 -242.587751 41.2675 BFGS: 40 14:31:32 -242.984880 44.4029 BFGS: 41 14:31:32 -243.423680 47.4911 BFGS: 42 14:31:32 -243.914266 50.6174 BFGS: 43 14:31:32 -244.457790 53.5850 BFGS: 44 14:31:32 -245.059951 56.9229 BFGS: 45 14:31:32 -245.721204 59.2180 BFGS: 46 14:31:32 -246.446902 65.1386 BFGS: 47 14:31:32 -247.149031 72.7501 BFGS: 48 14:31:32 -248.151169 68.8625 BFGS: 49 14:31:32 -249.083711 68.3319 BFGS: 50 14:31:33 -249.995382 66.7663 BFGS: 51 14:31:33 -251.024756 69.0450 BFGS: 52 14:31:33 -252.286692 71.7776 BFGS: 53 14:31:33 -253.713865 73.6318 BFGS: 54 14:31:33 -255.262052 76.5372 BFGS: 55 14:31:33 -256.927424 79.9876 BFGS: 56 14:31:33 -258.708455 83.5190 BFGS: 57 14:31:33 -260.632104 86.6166 BFGS: 58 14:31:33 -262.679561 90.0460 BFGS: 59 14:31:33 -264.896699 92.4092 BFGS: 60 14:31:33 -267.216313 96.5482 BFGS: 61 14:31:33 -269.591216 90.9098 BFGS: 62 14:31:33 -272.050913 92.4676 BFGS: 63 14:31:33 -275.212905 97.1426 BFGS: 64 14:31:33 -278.339696 103.4016 BFGS: 65 14:31:33 -281.530449 107.4027 BFGS: 66 14:31:34 -284.901088 110.2566 BFGS: 67 14:31:34 -288.467387 112.4856 BFGS: 68 14:31:34 -292.231372 114.3623 BFGS: 69 14:31:34 -296.197926 116.0084 BFGS: 70 14:31:34 -300.365780 117.4716 BFGS: 71 14:31:34 -304.740206 118.8010 BFGS: 72 14:31:34 -309.322471 119.9853 BFGS: 73 14:31:34 -314.119477 121.0295 BFGS: 74 14:31:34 -319.129560 121.8945 BFGS: 75 14:31:34 -324.357735 122.6622 BFGS: 76 14:31:34 -329.799649 123.2744 BFGS: 77 14:31:34 -335.456078 123.7482 BFGS: 78 14:31:34 -341.326719 124.0778 BFGS: 79 14:31:34 -347.418496 124.2552 BFGS: 80 14:31:35 -353.714362 124.2362 BFGS: 81 14:31:35 -360.223630 124.1382 BFGS: 82 14:31:35 -366.930549 123.9279 BFGS: 83 14:31:35 -373.828950 123.5833 BFGS: 84 14:31:35 -380.910771 123.0761 BFGS: 85 14:31:35 -388.155381 122.4660 BFGS: 86 14:31:35 -395.575539 121.8371 BFGS: 87 14:31:35 -403.131476 121.1100 BFGS: 88 14:31:35 -410.812732 120.2454 BFGS: 89 14:31:35 -418.606637 119.5025 BFGS: 90 14:31:35 -426.471866 118.6222 BFGS: 91 14:31:35 -434.391842 117.8871 BFGS: 92 14:31:35 -442.325468 117.1087 BFGS: 93 14:31:36 -450.243407 116.5195 BFGS: 94 14:31:36 -458.106601 115.8257 BFGS: 95 14:31:36 -465.831745 115.4954 BFGS: 96 14:31:36 -473.425819 115.2477 BFGS: 97 14:31:36 -480.759434 115.4357 BFGS: 98 14:31:36 -487.810666 115.5833 BFGS: 99 14:31:36 -494.468138 116.7758 BFGS: 100 14:31:36 -500.637014 117.5799 BFGS: 101 14:31:36 -506.229671 120.0994 BFGS: 102 14:31:36 -511.089332 121.3907 BFGS: 103 14:31:36 -515.072502 126.0038 BFGS: 104 14:31:36 -517.868347 128.1195 BFGS: 105 14:31:37 -519.532485 135.9028 BFGS: 106 14:31:37 -520.332103 134.4548 BFGS: 107 14:31:37 -520.567438 148.5958 BFGS: 108 14:31:37 -520.626943 147.2064 BFGS: 109 14:31:37 -520.647129 148.6195 BFGS: 110 14:31:37 -520.910736 161.8701 BFGS: 111 14:31:37 -521.321140 173.6227 BFGS: 112 14:31:37 -522.591330 193.6297 BFGS: 113 14:31:37 -524.371472 205.9776 BFGS: 114 14:31:37 -526.749757 211.5505 BFGS: 115 14:31:38 -529.694361 211.4176 BFGS: 116 14:31:38 -533.142984 206.3241 BFGS: 117 14:31:38 -536.967886 196.9584 BFGS: 118 14:31:38 -541.105832 183.7675 BFGS: 119 14:31:38 -545.373027 167.4479 BFGS: 120 14:31:38 -549.585721 148.7206 BFGS: 121 14:31:38 -553.522126 128.5185 BFGS: 122 14:31:38 -557.036910 107.5418 BFGS: 123 14:31:38 -559.979493 86.9030 BFGS: 124 14:31:38 -562.333192 66.8902 BFGS: 125 14:31:38 -564.077012 47.9501 BFGS: 126 14:31:39 -565.240640 30.2609 BFGS: 127 14:31:39 -565.867301 13.8973 BFGS: 128 14:31:39 -566.008610 4.3789 BFGS: 129 14:31:39 -566.026690 2.3165 BFGS: 130 14:31:39 -566.043899 0.9774 BFGS: 131 14:31:39 -566.050159 1.3994 BFGS: 132 14:31:39 -566.051972 0.9574 BFGS: 133 14:31:39 -566.052423 0.4795 BFGS: 134 14:31:39 -566.052624 0.1863 BFGS: 135 14:31:39 -566.052675 0.0509 BFGS: 136 14:31:39 -566.052680 0.0103 BFGS: 137 14:31:39 -566.052680 0.0010 BFGS: 138 14:31:40 -566.052680 0.0001 BFGS: 139 14:31:40 -566.052680 0.0000 BFGS: 140 14:31:40 -566.052680 0.0000 BFGS: 141 14:31:40 -566.052680 0.0000 BFGS: 142 14:31:40 -566.052680 0.0000 BFGS: 143 14:31:40 -566.052680 0.0000 Minimization converged after 143 steps. Maximum force component: 2.31749465443216e-09 eV/Angstrom Maximum stress component: 4.59493676086655e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.59608514e-30 0.00000000e+00 2.04963913e-01] [2.47486243e-30 4.94972486e-30 7.04963913e-01] [1.01421749e-29 7.42458729e-30 7.95036087e-01] [1.92793355e-30 2.78422023e-30 2.95036087e-01] [3.33333333e-01 6.66666667e-01 5.38296909e-01] [6.66666667e-01 3.33333333e-01 3.82969095e-02] [6.66666667e-01 3.33333333e-01 4.61703091e-01] [3.33333333e-01 6.66666667e-01 9.61703091e-01] [3.33333333e-01 6.66666667e-01 6.28362879e-01] [6.66666667e-01 3.33333333e-01 1.28362879e-01] [6.66666667e-01 3.33333333e-01 3.71637121e-01] [3.33333333e-01 6.66666667e-01 8.71637121e-01]] cellpar = Cell([[1.472240397432185, -1.4646823769769585e-16, 2.3574323410783686e-15], [-0.7361201987160926, 1.2749975846539787, -2.2113098321064886e-15], [1.8987137579592737e-14, -1.0338450789123694e-14, 15.899345750305573]]) forces = [[ 2.76759404e-24 -1.50696332e-24 2.31749465e-09] [ 2.76755068e-24 -1.50692041e-24 2.31749465e-09] [-2.76758475e-24 1.50696332e-24 -2.31749465e-09] [-2.76755068e-24 1.50692041e-24 -2.31749465e-09] [-7.76306833e-25 4.22695054e-25 -6.50023276e-10] [-7.76278960e-25 4.22668232e-25 -6.50023276e-10] [ 7.76269669e-25 -4.22652140e-25 6.50023276e-10] [ 7.76244892e-25 -4.22662868e-25 6.50023276e-10] [-1.06429103e-24 5.79489806e-25 -8.91205031e-10] [-1.06428019e-24 5.79492488e-25 -8.91205031e-10] [ 1.06427864e-24 -5.79489806e-25 8.91205031e-10] [ 1.06430187e-24 -5.79503216e-25 8.91205031e-10]] stress = [ 8.43121207e-11 8.43121207e-11 -4.59493676e-10 -1.01638517e-25 2.61525643e-25 3.13370727e-26] energy per atom = -47.171056656287526 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0