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 15:26:03 -218.238999 16.877490 BFGS: 1 15:26:03 -220.619995 15.884236 BFGS: 2 15:26:03 -222.904853 15.675837 BFGS: 3 15:26:03 -225.042185 14.354600 BFGS: 4 15:26:03 -227.154729 13.847162 BFGS: 5 15:26:03 -229.097170 12.834979 BFGS: 6 15:26:03 -230.900771 11.679887 BFGS: 7 15:26:03 -232.533300 10.536639 BFGS: 8 15:26:03 -233.986550 9.053603 BFGS: 9 15:26:03 -235.213857 7.722386 BFGS: 10 15:26:03 -236.227512 6.153900 BFGS: 11 15:26:03 -236.979065 4.566944 BFGS: 12 15:26:03 -237.486580 2.835039 BFGS: 13 15:26:03 -237.702561 2.073490 BFGS: 14 15:26:04 -237.724079 1.274316 BFGS: 15 15:26:04 -237.733033 0.599526 BFGS: 16 15:26:04 -237.744381 0.733233 BFGS: 17 15:26:04 -237.781880 2.688240 BFGS: 18 15:26:04 -237.880183 2.534003 BFGS: 19 15:26:04 -237.373770 12.865923 BFGS: 20 15:26:04 -238.102716 3.853624 BFGS: 21 15:26:04 -238.377339 5.130395 BFGS: 22 15:26:04 -238.648656 6.551498 BFGS: 23 15:26:04 -238.915750 8.103475 BFGS: 24 15:26:04 -239.125631 10.828268 BFGS: 25 15:26:04 -239.305672 12.944620 BFGS: 26 15:26:04 -239.503287 13.618184 BFGS: 27 15:26:04 -239.683665 15.115995 BFGS: 28 15:26:04 -239.857051 17.000211 BFGS: 29 15:26:04 -240.064097 16.995521 BFGS: 30 15:26:04 -240.258065 18.160833 BFGS: 31 15:26:04 -240.452726 19.430718 BFGS: 32 15:26:04 -240.654518 20.820629 BFGS: 33 15:26:04 -240.869548 23.502167 BFGS: 34 15:26:05 -241.099267 26.269201 BFGS: 35 15:26:05 -241.347085 29.146637 BFGS: 36 15:26:05 -241.616059 32.095503 BFGS: 37 15:26:05 -241.909567 35.120926 BFGS: 38 15:26:05 -242.231276 38.173565 BFGS: 39 15:26:05 -242.587751 41.267532 BFGS: 40 15:26:05 -242.984880 44.402904 BFGS: 41 15:26:05 -243.423680 47.491076 BFGS: 42 15:26:05 -243.914266 50.617439 BFGS: 43 15:26:05 -244.457790 53.585005 BFGS: 44 15:26:05 -245.059951 56.922942 BFGS: 45 15:26:05 -245.721204 59.218009 BFGS: 46 15:26:05 -246.446902 65.138616 BFGS: 47 15:26:05 -247.149031 72.750123 BFGS: 48 15:26:05 -248.151169 68.862486 BFGS: 49 15:26:05 -249.083711 68.331896 BFGS: 50 15:26:05 -249.995382 66.766276 BFGS: 51 15:26:05 -251.024756 69.045020 BFGS: 52 15:26:06 -252.286692 71.777576 BFGS: 53 15:26:06 -253.713865 73.631787 BFGS: 54 15:26:06 -255.262052 76.537177 BFGS: 55 15:26:06 -256.927424 79.987569 BFGS: 56 15:26:06 -258.708455 83.519020 BFGS: 57 15:26:06 -260.632104 86.616552 BFGS: 58 15:26:06 -262.679561 90.046024 BFGS: 59 15:26:06 -264.896699 92.409224 BFGS: 60 15:26:06 -267.216313 96.548152 BFGS: 61 15:26:06 -269.591216 90.909772 BFGS: 62 15:26:06 -272.050913 92.467629 BFGS: 63 15:26:06 -275.212905 97.142555 BFGS: 64 15:26:06 -278.339696 103.401607 BFGS: 65 15:26:06 -281.530449 107.402657 BFGS: 66 15:26:06 -284.901088 110.256638 BFGS: 67 15:26:06 -288.467387 112.485605 BFGS: 68 15:26:07 -292.231372 114.362307 BFGS: 69 15:26:07 -296.197926 116.008370 BFGS: 70 15:26:07 -300.365780 117.471552 BFGS: 71 15:26:07 -304.740206 118.801041 BFGS: 72 15:26:07 -309.322471 119.985255 BFGS: 73 15:26:07 -314.119477 121.029510 BFGS: 74 15:26:07 -319.129560 121.894494 BFGS: 75 15:26:07 -324.357735 122.662182 BFGS: 76 15:26:07 -329.799649 123.274407 BFGS: 77 15:26:07 -335.456078 123.748236 BFGS: 78 15:26:07 -341.326719 124.077841 BFGS: 79 15:26:07 -347.418496 124.255160 BFGS: 80 15:26:07 -353.714362 124.236211 BFGS: 81 15:26:07 -360.223630 124.138163 BFGS: 82 15:26:08 -366.930549 123.927858 BFGS: 83 15:26:08 -373.828950 123.583349 BFGS: 84 15:26:08 -380.910771 123.076133 BFGS: 85 15:26:08 -388.155381 122.466030 BFGS: 86 15:26:08 -395.575539 121.837137 BFGS: 87 15:26:08 -403.131476 121.109960 BFGS: 88 15:26:08 -410.812732 120.245385 BFGS: 89 15:26:08 -418.606637 119.502467 BFGS: 90 15:26:08 -426.471866 118.622224 BFGS: 91 15:26:08 -434.391842 117.887148 BFGS: 92 15:26:08 -442.325468 117.108743 BFGS: 93 15:26:08 -450.243407 116.519488 BFGS: 94 15:26:09 -458.106601 115.825693 BFGS: 95 15:26:09 -465.831745 115.495395 BFGS: 96 15:26:09 -473.425819 115.247688 BFGS: 97 15:26:09 -480.759434 115.435668 BFGS: 98 15:26:09 -487.810666 115.583270 BFGS: 99 15:26:09 -494.468138 116.775786 BFGS: 100 15:26:09 -500.637014 117.579939 BFGS: 101 15:26:09 -506.229671 120.099411 BFGS: 102 15:26:09 -511.089332 121.390715 BFGS: 103 15:26:09 -515.072502 126.003783 BFGS: 104 15:26:09 -517.868347 128.119524 BFGS: 105 15:26:10 -519.532485 135.902813 BFGS: 106 15:26:10 -520.332103 134.454842 BFGS: 107 15:26:10 -520.567438 148.595776 BFGS: 108 15:26:10 -520.626943 147.206441 BFGS: 109 15:26:10 -520.647129 148.619474 BFGS: 110 15:26:10 -520.910736 161.870126 BFGS: 111 15:26:10 -521.321140 173.622720 BFGS: 112 15:26:10 -522.591330 193.629659 BFGS: 113 15:26:10 -524.371472 205.977604 BFGS: 114 15:26:10 -526.749757 211.550485 BFGS: 115 15:26:10 -529.694361 211.417606 BFGS: 116 15:26:11 -533.142984 206.324149 BFGS: 117 15:26:11 -536.967886 196.958428 BFGS: 118 15:26:11 -541.105832 183.767464 BFGS: 119 15:26:11 -545.373027 167.447860 BFGS: 120 15:26:11 -549.585721 148.720616 BFGS: 121 15:26:11 -553.522126 128.518466 BFGS: 122 15:26:11 -557.036910 107.541758 BFGS: 123 15:26:11 -559.979493 86.902991 BFGS: 124 15:26:11 -562.333192 66.890163 BFGS: 125 15:26:11 -564.077012 47.950124 BFGS: 126 15:26:11 -565.240640 30.260883 BFGS: 127 15:26:12 -565.867301 13.897312 BFGS: 128 15:26:12 -566.008610 4.378883 BFGS: 129 15:26:12 -566.026690 2.316498 BFGS: 130 15:26:12 -566.043899 0.977450 BFGS: 131 15:26:12 -566.050159 1.399393 BFGS: 132 15:26:12 -566.051972 0.957371 BFGS: 133 15:26:12 -566.052423 0.479533 BFGS: 134 15:26:12 -566.052624 0.186333 BFGS: 135 15:26:12 -566.052675 0.050865 BFGS: 136 15:26:12 -566.052680 0.010286 BFGS: 137 15:26:12 -566.052680 0.001004 BFGS: 138 15:26:13 -566.052680 0.000096 BFGS: 139 15:26:13 -566.052680 0.000015 BFGS: 140 15:26:13 -566.052680 0.000002 BFGS: 141 15:26:13 -566.052680 0.000000 BFGS: 142 15:26:13 -566.052680 0.000000 BFGS: 143 15:26:13 -566.052680 0.000000 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