element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_mC28_15_f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.8274', '0.4275665', '0.44659012', '81.5056', '0.41328487', '0.8837067', '0.70242178', '0.094352322', '0.9035336', '0.93194864', '0.4066338', '0.78565419', '0.39551601', '0.29387664'] Parameter values for parameter set 1: ['12.1357', '0.40989807', '0.43385219', '78.1354', '0.58118591', '0.6160505', '0.19947948', '0.90490285', '0.59809401', '0.43498172', '0.59873978', '0.71184084', '0.90265553', '0.69440332'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.6162933 0.20242178 0.90564768] [0. 0.58671513 0.25 ] [0.5964664 0.43194864 0.5933662 ] [0.71434581 0.89551601 0.70612336]] spacegroup = 15 cell = [[11.8274, 0, 0], [0, 5.057, 0], [0.78021872203743, 0, 5.224058072589]] ========================================= Step Time Energy fmax BFGS: 0 14:57:44 -137.727552 2.690172 BFGS: 1 14:57:45 -138.170661 2.647668 BFGS: 2 14:57:45 -138.712146 2.586787 BFGS: 3 14:57:45 -139.217155 2.520428 BFGS: 4 14:57:46 -139.687643 2.449576 BFGS: 5 14:57:46 -140.125917 2.375224 BFGS: 6 14:57:46 -140.534471 2.298300 BFGS: 7 14:57:46 -140.915780 2.219550 BFGS: 8 14:57:46 -141.272097 2.139564 BFGS: 9 14:57:46 -141.605296 2.058764 BFGS: 10 14:57:46 -141.916802 1.977427 BFGS: 11 14:57:47 -142.207612 1.895715 BFGS: 12 14:57:47 -142.478382 1.813717 BFGS: 13 14:57:47 -142.729551 1.731479 BFGS: 14 14:57:47 -142.961465 1.649029 BFGS: 15 14:57:47 -143.174497 1.566420 BFGS: 16 14:57:47 -143.369132 1.483731 BFGS: 17 14:57:47 -143.546019 1.401083 BFGS: 18 14:57:47 -143.705979 1.318637 BFGS: 19 14:57:47 -143.849995 1.236586 BFGS: 20 14:57:48 -143.979176 1.155150 BFGS: 21 14:57:48 -144.094730 1.074571 BFGS: 22 14:57:48 -144.197929 0.995098 BFGS: 23 14:57:48 -144.290089 0.916986 BFGS: 24 14:57:48 -144.372552 0.840489 BFGS: 25 14:57:48 -144.446664 0.765851 BFGS: 26 14:57:48 -144.513763 0.693301 BFGS: 27 14:57:48 -144.575148 0.623048 BFGS: 28 14:57:48 -144.632048 0.555273 BFGS: 29 14:57:49 -144.685583 0.490127 BFGS: 30 14:57:49 -144.736726 0.427750 BFGS: 31 14:57:49 -144.786277 0.368241 BFGS: 32 14:57:49 -144.834835 0.348693 BFGS: 33 14:57:49 -144.882798 0.353219 BFGS: 34 14:57:49 -144.930366 0.352893 BFGS: 35 14:57:49 -144.977549 0.346575 BFGS: 36 14:57:49 -145.024178 0.332842 BFGS: 37 14:57:50 -145.069899 0.335163 BFGS: 38 14:57:50 -145.114161 0.328478 BFGS: 39 14:57:50 -145.156143 0.299688 BFGS: 40 14:57:50 -145.194082 0.247685 BFGS: 41 14:57:50 -145.211138 0.193062 BFGS: 42 14:57:50 -145.228758 0.160761 BFGS: 43 14:57:50 -145.232618 0.183779 BFGS: 44 14:57:50 -145.235912 0.186567 BFGS: 45 14:57:50 -145.239394 0.168204 BFGS: 46 14:57:51 -145.242709 0.131431 BFGS: 47 14:57:51 -145.245097 0.119302 BFGS: 48 14:57:51 -145.247335 0.135016 BFGS: 49 14:57:51 -145.250709 0.143109 BFGS: 50 14:57:51 -145.256210 0.135857 BFGS: 51 14:57:51 -145.262731 0.104285 BFGS: 52 14:57:51 -145.267526 0.088423 BFGS: 53 14:57:51 -145.270181 0.082357 BFGS: 54 14:57:51 -145.272141 0.058930 BFGS: 55 14:57:52 -145.274003 0.036486 BFGS: 56 14:57:52 -145.275502 0.049973 BFGS: 57 14:57:52 -145.276486 0.046562 BFGS: 58 14:57:52 -145.277127 0.031294 BFGS: 59 14:57:52 -145.277532 0.020159 BFGS: 60 14:57:52 -145.277702 0.015286 BFGS: 61 14:57:52 -145.277772 0.010984 BFGS: 62 14:57:52 -145.277833 0.009495 BFGS: 63 14:57:52 -145.277902 0.008820 BFGS: 64 14:57:52 -145.277956 0.007520 BFGS: 65 14:57:53 -145.277986 0.006438 BFGS: 66 14:57:53 -145.278001 0.004623 BFGS: 67 14:57:53 -145.278011 0.004623 BFGS: 68 14:57:53 -145.278016 0.004656 BFGS: 69 14:57:53 -145.278018 0.004657 BFGS: 70 14:57:53 -145.278021 0.004645 BFGS: 71 14:57:53 -145.278025 0.004608 BFGS: 72 14:57:53 -145.278032 0.004494 BFGS: 73 14:57:53 -145.278041 0.004504 BFGS: 74 14:57:53 -145.278052 0.005372 BFGS: 75 14:57:54 -145.278064 0.004748 BFGS: 76 14:57:54 -145.278073 0.002825 BFGS: 77 14:57:54 -145.278079 0.002624 BFGS: 78 14:57:54 -145.278082 0.002127 BFGS: 79 14:57:54 -145.278083 0.001506 BFGS: 80 14:57:54 -145.278084 0.001122 BFGS: 81 14:57:54 -145.278084 0.001122 BFGS: 82 14:57:54 -145.278084 0.001102 BFGS: 83 14:57:54 -145.278084 0.001077 BFGS: 84 14:57:54 -145.278084 0.001036 BFGS: 85 14:57:54 -145.278084 0.000969 BFGS: 86 14:57:54 -145.278085 0.000874 BFGS: 87 14:57:55 -145.278085 0.000867 BFGS: 88 14:57:55 -145.278085 0.000731 BFGS: 89 14:57:55 -145.278085 0.000484 BFGS: 90 14:57:55 -145.278086 0.000313 BFGS: 91 14:57:55 -145.278086 0.000121 BFGS: 92 14:57:55 -145.278086 0.000061 BFGS: 93 14:57:55 -145.278086 0.000042 BFGS: 94 14:57:55 -145.278086 0.000025 BFGS: 95 14:57:55 -145.278086 0.000009 BFGS: 96 14:57:55 -145.278086 0.000003 BFGS: 97 14:57:55 -145.278086 0.000000 BFGS: 98 14:57:56 -145.278086 0.000000 BFGS: 99 14:57:56 -145.278086 0.000000 Minimization converged after 99 steps. Maximum force component: 2.7042364458446676e-09 eV/Angstrom Maximum stress component: 2.982302737873749e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.20362419e-01 1.89324936e-01 9.10559473e-01] [3.79637581e-01 1.89324936e-01 5.89440527e-01] [1.20362419e-01 6.89324936e-01 9.10559473e-01] [8.79637581e-01 6.89324936e-01 5.89440527e-01] [3.79637581e-01 8.10675064e-01 8.94405267e-02] [6.20362419e-01 8.10675064e-01 4.10559473e-01] [8.79637581e-01 3.10675064e-01 8.94405267e-02] [1.20362419e-01 3.10675064e-01 4.10559473e-01] [9.75774100e-18 5.51172809e-01 2.50000000e-01] [5.00000000e-01 5.11728088e-02 2.50000000e-01] [1.00000000e+00 4.48827191e-01 7.50000000e-01] [5.00000000e-01 9.48827191e-01 7.50000000e-01] [5.94607187e-01 4.54399506e-01 6.09527757e-01] [4.05392813e-01 4.54399506e-01 8.90472243e-01] [9.46071867e-02 9.54399506e-01 6.09527757e-01] [9.05392813e-01 9.54399506e-01 8.90472243e-01] [4.05392813e-01 5.45600494e-01 3.90472243e-01] [5.94607187e-01 5.45600494e-01 1.09527757e-01] [9.05392813e-01 4.56004936e-02 3.90472243e-01] [9.46071867e-02 4.56004936e-02 1.09527757e-01] [7.15389115e-01 8.78602955e-01 7.14603097e-01] [2.84610885e-01 8.78602955e-01 7.85396903e-01] [2.15389115e-01 3.78602955e-01 7.14603097e-01] [7.84610885e-01 3.78602955e-01 7.85396903e-01] [2.84610885e-01 1.21397045e-01 2.85396903e-01] [7.15389115e-01 1.21397045e-01 2.14603097e-01] [7.84610885e-01 6.21397045e-01 2.85396903e-01] [2.15389115e-01 6.21397045e-01 2.14603097e-01]] cellpar = Cell([[11.389176348129764, -3.3223647779570113e-19, 0.07407244539264411], [-2.0017416611078681e-19, 4.823823233354788, -2.8966375448168484e-18], [0.784550422855342, -3.3458002962622526e-18, 4.812588765704143]]) forces = [[-1.76579969e-09 -2.11950276e-09 -3.14197602e-10] [ 1.76579969e-09 -2.11950276e-09 3.14197602e-10] [-1.76579969e-09 -2.11950276e-09 -3.14197602e-10] [ 1.76579969e-09 -2.11950276e-09 3.14197602e-10] [ 1.76579969e-09 2.11950276e-09 3.14197602e-10] [-1.76579969e-09 2.11950276e-09 -3.14197602e-10] [ 1.76579969e-09 2.11950276e-09 3.14197602e-10] [-1.76579969e-09 2.11950276e-09 -3.14197602e-10] [-8.58964912e-29 2.07367347e-09 -1.24426244e-27] [-8.58964912e-29 2.07367347e-09 -1.24426244e-27] [ 8.57417659e-29 -2.07367347e-09 1.24331332e-27] [ 8.57417659e-29 -2.07367347e-09 1.24331332e-27] [-1.77600538e-11 -4.67168745e-10 -9.93203360e-11] [ 1.77600538e-11 -4.67168745e-10 9.93203360e-11] [-1.77600538e-11 -4.67168745e-10 -9.93203360e-11] [ 1.77600538e-11 -4.67168745e-10 9.93203360e-11] [ 1.77600538e-11 4.67168745e-10 9.93203360e-11] [-1.77600538e-11 4.67168745e-10 -9.93203360e-11] [ 1.77600538e-11 4.67168745e-10 9.93203360e-11] [-1.77600538e-11 4.67168745e-10 -9.93203360e-11] [-1.63910444e-09 1.42170822e-09 2.70423645e-09] [ 1.63910444e-09 1.42170822e-09 -2.70423645e-09] [-1.63910444e-09 1.42170822e-09 2.70423645e-09] [ 1.63910444e-09 1.42170822e-09 -2.70423645e-09] [ 1.63910444e-09 -1.42170822e-09 -2.70423645e-09] [-1.63910444e-09 -1.42170822e-09 2.70423645e-09] [ 1.63910444e-09 -1.42170822e-09 -2.70423645e-09] [-1.63910444e-09 -1.42170822e-09 2.70423645e-09]] stress = [-2.98230274e-10 2.82598564e-10 2.28028725e-10 4.65146429e-30 1.03173393e-10 -1.43856360e-29] energy per atom = -5.188503062704813 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.8839495 0.69947948 0.09509715] [0. 0.41881409 0.25 ] [0.90190599 0.93498172 0.40126022] [0.78815916 0.40265553 0.30559668]] spacegroup = 15 cell = [[12.1357, 0, 0], [0, 4.9744, 0], [1.0825023363998, 0, 5.1526174612219]] ========================================= Step Time Energy fmax BFGS: 0 14:57:59 -138.523703 2.413410 BFGS: 1 14:57:59 -138.903967 2.377932 BFGS: 2 14:57:59 -139.415719 2.320033 BFGS: 3 14:57:59 -139.887888 2.255639 BFGS: 4 14:57:59 -140.324888 2.185665 BFGS: 5 14:57:59 -140.730423 2.110930 BFGS: 6 14:57:59 -141.107446 2.032177 BFGS: 7 14:57:59 -141.458258 1.950090 BFGS: 8 14:57:59 -141.784633 1.865304 BFGS: 9 14:57:59 -142.087957 1.778424 BFGS: 10 14:57:59 -142.369367 1.690001 BFGS: 11 14:57:59 -142.629835 1.600552 BFGS: 12 14:57:59 -142.870244 1.510546 BFGS: 13 14:57:59 -143.091446 1.420410 BFGS: 14 14:57:59 -143.294303 1.330539 BFGS: 15 14:57:59 -143.479718 1.241290 BFGS: 16 14:57:59 -143.648646 1.152982 BFGS: 17 14:57:59 -143.802090 1.065896 BFGS: 18 14:57:59 -143.941086 0.980277 BFGS: 19 14:57:59 -144.066687 0.896334 BFGS: 20 14:57:59 -144.179944 0.814244 BFGS: 21 14:57:59 -144.281889 0.734160 BFGS: 22 14:57:59 -144.373533 0.656217 BFGS: 23 14:57:59 -144.455870 0.580549 BFGS: 24 14:57:59 -144.529891 0.507293 BFGS: 25 14:57:59 -144.596604 0.436614 BFGS: 26 14:57:59 -144.657060 0.368725 BFGS: 27 14:57:59 -144.712377 0.350881 BFGS: 28 14:57:59 -144.763756 0.359716 BFGS: 29 14:57:59 -144.812494 0.365490 BFGS: 30 14:57:59 -144.859962 0.366195 BFGS: 31 14:57:59 -144.907602 0.358874 BFGS: 32 14:57:59 -144.956934 0.338989 BFGS: 33 14:57:59 -145.009605 0.304868 BFGS: 34 14:57:59 -145.067313 0.302831 BFGS: 35 14:57:59 -145.111771 0.275985 BFGS: 36 14:57:59 -145.139671 0.207904 BFGS: 37 14:57:59 -145.155793 0.201204 BFGS: 38 14:57:59 -145.163896 0.198293 BFGS: 39 14:57:59 -145.171902 0.176642 BFGS: 40 14:57:59 -145.178839 0.138063 BFGS: 41 14:58:00 -145.184048 0.170058 BFGS: 42 14:58:00 -145.188582 0.202246 BFGS: 43 14:58:00 -145.195013 0.228108 BFGS: 44 14:58:00 -145.205465 0.240750 BFGS: 45 14:58:00 -145.216909 0.224131 BFGS: 46 14:58:00 -145.225730 0.189075 BFGS: 47 14:58:00 -145.232627 0.143488 BFGS: 48 14:58:00 -145.238355 0.112526 BFGS: 49 14:58:00 -145.244427 0.105757 BFGS: 50 14:58:00 -145.253092 0.097309 BFGS: 51 14:58:00 -145.261199 0.097250 BFGS: 52 14:58:00 -145.265855 0.078029 BFGS: 53 14:58:00 -145.268264 0.057711 BFGS: 54 14:58:00 -145.270128 0.052981 BFGS: 55 14:58:00 -145.271885 0.047576 BFGS: 56 14:58:00 -145.273148 0.047454 BFGS: 57 14:58:00 -145.274024 0.043895 BFGS: 58 14:58:00 -145.274745 0.028512 BFGS: 59 14:58:00 -145.275317 0.033137 BFGS: 60 14:58:00 -145.275633 0.032294 BFGS: 61 14:58:00 -145.275776 0.028025 BFGS: 62 14:58:00 -145.275888 0.028102 BFGS: 63 14:58:00 -145.276034 0.028777 BFGS: 64 14:58:00 -145.276211 0.028225 BFGS: 65 14:58:00 -145.276425 0.026230 BFGS: 66 14:58:00 -145.276702 0.029022 BFGS: 67 14:58:00 -145.277071 0.026832 BFGS: 68 14:58:00 -145.277482 0.021165 BFGS: 69 14:58:00 -145.277807 0.016539 BFGS: 70 14:58:00 -145.277978 0.013421 BFGS: 71 14:58:00 -145.278045 0.008122 BFGS: 72 14:58:00 -145.278068 0.003442 BFGS: 73 14:58:00 -145.278074 0.002547 BFGS: 74 14:58:00 -145.278076 0.002439 BFGS: 75 14:58:00 -145.278076 0.002455 BFGS: 76 14:58:00 -145.278077 0.002371 BFGS: 77 14:58:00 -145.278077 0.002160 BFGS: 78 14:58:00 -145.278078 0.001835 BFGS: 79 14:58:00 -145.278079 0.001850 BFGS: 80 14:58:00 -145.278081 0.001721 BFGS: 81 14:58:00 -145.278083 0.002000 BFGS: 82 14:58:01 -145.278084 0.001979 BFGS: 83 14:58:01 -145.278085 0.001507 BFGS: 84 14:58:01 -145.278085 0.001104 BFGS: 85 14:58:01 -145.278086 0.000592 BFGS: 86 14:58:01 -145.278086 0.000245 BFGS: 87 14:58:01 -145.278086 0.000178 BFGS: 88 14:58:01 -145.278086 0.000115 BFGS: 89 14:58:01 -145.278086 0.000043 BFGS: 90 14:58:01 -145.278086 0.000017 BFGS: 91 14:58:01 -145.278086 0.000003 BFGS: 92 14:58:01 -145.278086 0.000001 BFGS: 93 14:58:01 -145.278086 0.000000 BFGS: 94 14:58:01 -145.278086 0.000000 BFGS: 95 14:58:01 -145.278086 0.000000 Minimization converged after 95 steps. Maximum force component: 6.150252692543878e-09 eV/Angstrom Maximum stress component: 2.1568528751143443e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.87963758 0.68932494 0.08944053] [0.12036242 0.68932494 0.41055947] [0.37963758 0.18932494 0.08944053] [0.62036242 0.18932494 0.41055947] [0.12036242 0.31067506 0.91055947] [0.87963758 0.31067506 0.58944053] [0.62036242 0.81067506 0.91055947] [0.37963758 0.81067506 0.58944053] [1. 0.44882719 0.25 ] [0.5 0.94882719 0.25 ] [1. 0.55117281 0.75 ] [0.5 0.05117281 0.75 ] [0.90539281 0.95439951 0.39047224] [0.09460719 0.95439951 0.10952776] [0.40539281 0.45439951 0.39047224] [0.59460719 0.45439951 0.10952776] [0.09460719 0.04560049 0.60952776] [0.90539281 0.04560049 0.89047224] [0.59460719 0.54560049 0.60952776] [0.40539281 0.54560049 0.89047224] [0.78461088 0.37860296 0.2853969 ] [0.21538912 0.37860296 0.2146031 ] [0.28461088 0.87860296 0.2853969 ] [0.71538912 0.87860296 0.2146031 ] [0.21538912 0.62139704 0.7146031 ] [0.78461088 0.62139704 0.7853969 ] [0.71538912 0.12139704 0.7146031 ] [0.28461088 0.12139704 0.7853969 ]] cellpar = Cell([[11.386983150035542, -4.132334375913364e-20, -0.2354557696446705], [1.0098741099384768e-19, 4.823823232860781, -2.822909719579508e-18], [0.9150427774243602, -3.1805332400854618e-18, 4.789491277866769]]) forces = [[-1.68903304e-09 -6.15025269e-09 1.91109042e-09] [ 1.68903304e-09 -6.15025269e-09 -1.91109042e-09] [-1.68903304e-09 -6.15025269e-09 1.91109042e-09] [ 1.68903304e-09 -6.15025269e-09 -1.91109042e-09] [ 1.68903304e-09 6.15025269e-09 -1.91109042e-09] [-1.68903304e-09 6.15025269e-09 1.91109042e-09] [ 1.68903304e-09 6.15025269e-09 -1.91109042e-09] [-1.68903304e-09 6.15025269e-09 1.91109042e-09] [-3.45623839e-29 -1.64661688e-09 9.63130775e-28] [-3.45623839e-29 -1.64661688e-09 9.63130775e-28] [ 3.45623839e-29 1.64661688e-09 -9.63130775e-28] [ 3.45623839e-29 1.64661688e-09 -9.63130775e-28] [-2.69971052e-09 -4.53112688e-09 -1.27482548e-09] [ 2.69971052e-09 -4.53112688e-09 1.27482548e-09] [-2.69971052e-09 -4.53112688e-09 -1.27482548e-09] [ 2.69971052e-09 -4.53112688e-09 1.27482548e-09] [ 2.69971052e-09 4.53112688e-09 1.27482548e-09] [-2.69971052e-09 4.53112688e-09 -1.27482548e-09] [ 2.69971052e-09 4.53112688e-09 1.27482548e-09] [-2.69971052e-09 4.53112688e-09 -1.27482548e-09] [ 3.15298776e-09 3.37744989e-09 -2.13062579e-09] [-3.15298776e-09 3.37744989e-09 2.13062579e-09] [ 3.15298776e-09 3.37744989e-09 -2.13062579e-09] [-3.15298776e-09 3.37744989e-09 2.13062579e-09] [-3.15298776e-09 -3.37744989e-09 2.13062579e-09] [ 3.15298776e-09 -3.37744989e-09 -2.13062579e-09] [-3.15298776e-09 -3.37744989e-09 2.13062579e-09] [ 3.15298776e-09 -3.37744989e-09 -2.13062579e-09]] stress = [ 2.15685288e-10 -4.49030846e-11 -1.82583743e-11 -1.57860913e-30 7.61010218e-11 -4.67718648e-30] energy per atom = -5.188503062704806 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0