element(s): ['C', 'Mn'] AFLOW prototype label: AB3_oP16_62_c_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.9431', '1.3488297', '0.89862637', '0.37845848', '0.56712778', '0.029672433', '0.33831967', '0.81496354', '0.93566727', '0.1567848'] Parameter values for parameter set 1: ['5.636', '1.3743967', '0.90780696', '0.36751887', '0.55844258', '0.056055676', '0.31365719', '0.83073414', '0.92782292', '0.17830425'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Mn', 'Mn'] representative atom coordinates = [[0.37845848 0.25 0.56712778] [0.02967243 0.25 0.33831967] [0.81496354 0.93566727 0.1567848 ]] spacegroup = 62 cell = [[4.9431, 0, 0], [0, 6.6674, 0], [0, 0, 4.442]] ========================================= Step Time Energy fmax BFGS: 0 11:44:15 -50.423527 9.337800 BFGS: 1 11:44:15 -53.930804 7.516479 BFGS: 2 11:44:15 -56.394227 6.514118 BFGS: 3 11:44:15 -58.370402 5.222308 BFGS: 4 11:44:15 -60.069398 4.255575 BFGS: 5 11:44:15 -61.321048 3.095179 BFGS: 6 11:44:15 -62.256503 2.384970 BFGS: 7 11:44:15 -62.874683 2.089654 BFGS: 8 11:44:15 -63.300785 1.818360 BFGS: 9 11:44:15 -63.565987 1.552412 BFGS: 10 11:44:16 -63.749810 1.335106 BFGS: 11 11:44:16 -63.897697 1.170780 BFGS: 12 11:44:16 -64.026381 1.049588 BFGS: 13 11:44:16 -64.141728 0.963693 BFGS: 14 11:44:16 -64.245013 0.906480 BFGS: 15 11:44:16 -64.336000 0.872119 BFGS: 16 11:44:16 -64.414668 0.855081 BFGS: 17 11:44:16 -64.482023 0.849953 BFGS: 18 11:44:16 -64.540144 0.851467 BFGS: 19 11:44:16 -64.591679 0.854845 BFGS: 20 11:44:16 -64.639153 0.856244 BFGS: 21 11:44:16 -64.684503 0.853138 BFGS: 22 11:44:16 -64.728990 0.844274 BFGS: 23 11:44:16 -64.773338 0.863627 BFGS: 24 11:44:16 -64.817918 0.889643 BFGS: 25 11:44:16 -64.862943 0.908459 BFGS: 26 11:44:16 -64.908558 0.920749 BFGS: 27 11:44:16 -64.954769 0.927000 BFGS: 28 11:44:16 -65.001553 0.927540 BFGS: 29 11:44:16 -65.048879 0.922546 BFGS: 30 11:44:16 -65.096694 0.912092 BFGS: 31 11:44:16 -65.144924 0.896174 BFGS: 32 11:44:16 -65.193468 0.874716 BFGS: 33 11:44:16 -65.242188 0.847585 BFGS: 34 11:44:16 -65.290899 0.814599 BFGS: 35 11:44:16 -65.339356 0.775532 BFGS: 36 11:44:16 -65.387235 0.730107 BFGS: 37 11:44:17 -65.434116 0.678004 BFGS: 38 11:44:17 -65.479454 0.618832 BFGS: 39 11:44:17 -65.522551 0.559199 BFGS: 40 11:44:17 -65.562516 0.508572 BFGS: 41 11:44:17 -65.598212 0.440191 BFGS: 42 11:44:17 -65.628178 0.349689 BFGS: 43 11:44:17 -65.650460 0.228448 BFGS: 44 11:44:17 -65.661660 0.150562 BFGS: 45 11:44:17 -65.664347 0.139529 BFGS: 46 11:44:17 -65.670285 0.090441 BFGS: 47 11:44:17 -65.671788 0.086870 BFGS: 48 11:44:17 -65.673180 0.064947 BFGS: 49 11:44:17 -65.674020 0.046101 BFGS: 50 11:44:17 -65.674414 0.022097 BFGS: 51 11:44:17 -65.674473 0.008987 BFGS: 52 11:44:17 -65.674481 0.003682 BFGS: 53 11:44:17 -65.674483 0.001586 BFGS: 54 11:44:18 -65.674484 0.000959 BFGS: 55 11:44:18 -65.674484 0.000763 BFGS: 56 11:44:18 -65.674485 0.000459 BFGS: 57 11:44:18 -65.674485 0.000279 BFGS: 58 11:44:18 -65.674485 0.000271 BFGS: 59 11:44:18 -65.674485 0.000231 BFGS: 60 11:44:18 -65.674485 0.000188 BFGS: 61 11:44:18 -65.674485 0.000149 BFGS: 62 11:44:18 -65.674485 0.000176 BFGS: 63 11:44:18 -65.674485 0.000197 BFGS: 64 11:44:18 -65.674485 0.000131 BFGS: 65 11:44:18 -65.674485 0.000041 BFGS: 66 11:44:18 -65.674485 0.000007 BFGS: 67 11:44:18 -65.674485 0.000002 BFGS: 68 11:44:18 -65.674485 0.000001 BFGS: 69 11:44:18 -65.674485 0.000000 BFGS: 70 11:44:18 -65.674485 0.000000 BFGS: 71 11:44:18 -65.674485 0.000000 Minimization converged after 71 steps. Maximum force component: 6.263552640683623e-09 eV/Angstrom Maximum stress component: 4.780657005175015e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.36409206 0.25 0.53057411] [0.13590794 0.75 0.03057411] [0.63590794 0.75 0.46942589] [0.86409206 0.25 0.96942589] [0.95621018 0.25 0.39341587] [0.54378982 0.75 0.89341587] [0.04378982 0.75 0.60658413] [0.45621018 0.25 0.10658413] [0.82713419 0.95052424 0.17967638] [0.67286581 0.04947576 0.67967638] [0.17286581 0.45052424 0.82032362] [0.32713419 0.54947576 0.32032362] [0.17286581 0.04947576 0.82032362] [0.32713419 0.95052424 0.32032362] [0.82713419 0.54947576 0.17967638] [0.67286581 0.45052424 0.67967638]] cellpar = Cell([[4.945689416563647, 5.011579492122007e-36, 0.0], [-4.363348214156906e-36, 6.541834013216287, 0.0], [0.0, 0.0, 5.013424335767751]]) forces = [[-1.18641163e-10 -1.20221787e-46 -6.26355264e-09] [ 1.18641163e-10 1.29014928e-30 -6.26355264e-09] [ 1.18641163e-10 -1.29014928e-30 6.26355264e-09] [-1.18641163e-10 -1.93522391e-30 6.26355264e-09] [-1.06834416e-10 8.06343297e-31 -3.26622047e-09] [ 1.06834416e-10 6.45074638e-31 -3.26622047e-09] [ 1.06834416e-10 1.08257742e-46 3.26622047e-09] [-1.06834416e-10 -3.22537319e-31 3.26622047e-09] [ 4.79672685e-09 -2.12578503e-09 -7.61150107e-10] [-4.79672685e-09 2.12578503e-09 -7.61150107e-10] [-4.79672685e-09 -2.12578503e-09 7.61150107e-10] [ 4.79672685e-09 2.12578503e-09 7.61150107e-10] [-4.79672685e-09 2.12578503e-09 7.61150107e-10] [ 4.79672685e-09 -2.12578503e-09 7.61150107e-10] [ 4.79672685e-09 2.12578503e-09 -7.61150107e-10] [-4.79672685e-09 -2.12578503e-09 -7.61150107e-10]] stress = [ 5.18352852e-11 -4.78065701e-10 3.09592168e-10 0.00000000e+00 0.00000000e+00 1.21911332e-32] energy per atom = -4.104655287553089 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Mn', 'Mn'] representative atom coordinates = [[0.36751887 0.25 0.55844258] [0.05605568 0.25 0.31365719] [0.83073414 0.92782292 0.17830425]] spacegroup = 62 cell = [[5.636, 0, 0], [0, 7.7461, 0], [0, 0, 5.1164]] ========================================= Step Time Energy fmax BFGS: 0 11:44:20 -49.279450 2.605193 BFGS: 1 11:44:20 -49.875642 2.609648 BFGS: 2 11:44:20 -50.543246 2.549466 BFGS: 3 11:44:20 -51.143580 2.661633 BFGS: 4 11:44:20 -51.718783 2.850050 BFGS: 5 11:44:20 -52.262977 3.066449 BFGS: 6 11:44:21 -52.794156 3.305789 BFGS: 7 11:44:21 -53.325949 3.564803 BFGS: 8 11:44:21 -53.887188 3.876657 BFGS: 9 11:44:21 -54.531911 4.149414 BFGS: 10 11:44:21 -55.137313 4.302030 BFGS: 11 11:44:21 -55.657200 4.346292 BFGS: 12 11:44:21 -56.146455 4.342019 BFGS: 13 11:44:21 -56.618769 4.306537 BFGS: 14 11:44:21 -57.078047 4.246613 BFGS: 15 11:44:21 -57.496734 4.170670 BFGS: 16 11:44:21 -57.882598 4.082286 BFGS: 17 11:44:21 -58.243546 3.982895 BFGS: 18 11:44:21 -58.587605 3.871912 BFGS: 19 11:44:21 -58.923268 3.746483 BFGS: 20 11:44:21 -59.260267 3.600290 BFGS: 21 11:44:21 -59.610958 3.420032 BFGS: 22 11:44:21 -59.991706 3.174583 BFGS: 23 11:44:21 -60.328991 2.877720 BFGS: 24 11:44:21 -60.589248 2.579728 BFGS: 25 11:44:21 -60.820622 2.332365 BFGS: 26 11:44:21 -61.038134 2.125339 BFGS: 27 11:44:21 -61.249020 1.946701 BFGS: 28 11:44:21 -61.453625 1.831574 BFGS: 29 11:44:21 -61.650932 1.714289 BFGS: 30 11:44:21 -61.839865 1.586462 BFGS: 31 11:44:21 -62.019456 1.453102 BFGS: 32 11:44:21 -62.188655 1.316311 BFGS: 33 11:44:21 -62.346233 1.176697 BFGS: 34 11:44:21 -62.490760 1.034041 BFGS: 35 11:44:21 -62.620657 0.887642 BFGS: 36 11:44:22 -62.734246 0.736340 BFGS: 37 11:44:22 -62.829771 0.578357 BFGS: 38 11:44:22 -62.905363 0.484811 BFGS: 39 11:44:22 -62.959001 0.395655 BFGS: 40 11:44:22 -62.985532 0.541985 BFGS: 41 11:44:22 -63.004334 0.513274 BFGS: 42 11:44:22 -63.033360 0.269599 BFGS: 43 11:44:22 -63.047733 0.232020 BFGS: 44 11:44:22 -63.060786 0.215493 BFGS: 45 11:44:22 -63.066900 0.226945 BFGS: 46 11:44:22 -63.074773 0.298439 BFGS: 47 11:44:22 -63.078164 0.256953 BFGS: 48 11:44:22 -63.081209 0.235558 BFGS: 49 11:44:22 -63.082667 0.251927 BFGS: 50 11:44:22 -63.085464 0.266875 BFGS: 51 11:44:22 -63.088076 0.260482 BFGS: 52 11:44:22 -63.091947 0.235702 BFGS: 53 11:44:22 -63.096925 0.252797 BFGS: 54 11:44:22 -63.103964 0.240192 BFGS: 55 11:44:22 -63.111933 0.240787 BFGS: 56 11:44:22 -63.120595 0.271117 BFGS: 57 11:44:22 -63.132645 0.313455 BFGS: 58 11:44:22 -63.148764 0.340197 BFGS: 59 11:44:22 -63.168404 0.352540 BFGS: 60 11:44:22 -63.190310 0.352506 BFGS: 61 11:44:22 -63.213020 0.340811 BFGS: 62 11:44:22 -63.235127 0.325204 BFGS: 63 11:44:22 -63.256635 0.300147 BFGS: 64 11:44:22 -63.276805 0.265562 BFGS: 65 11:44:22 -63.294473 0.227657 BFGS: 66 11:44:23 -63.308618 0.180653 BFGS: 67 11:44:23 -63.318691 0.128871 BFGS: 68 11:44:23 -63.324268 0.127355 BFGS: 69 11:44:23 -63.325475 0.123344 BFGS: 70 11:44:23 -63.325745 0.122726 BFGS: 71 11:44:23 -63.326256 0.113201 BFGS: 72 11:44:23 -63.326386 0.117366 BFGS: 73 11:44:23 -63.326447 0.115981 BFGS: 74 11:44:23 -63.326489 0.114192 BFGS: 75 11:44:23 -63.326508 0.113247 BFGS: 76 11:44:23 -63.326536 0.111106 BFGS: 77 11:44:23 -63.326546 0.110002 BFGS: 78 11:44:23 -63.326556 0.108029 BFGS: 79 11:44:23 -63.326561 0.106407 BFGS: 80 11:44:23 -63.326565 0.104108 BFGS: 81 11:44:23 -63.326567 0.102525 BFGS: 82 11:44:23 -63.326568 0.101324 BFGS: 83 11:44:23 -63.326569 0.100744 BFGS: 84 11:44:23 -63.326569 0.100320 BFGS: 85 11:44:23 -63.326569 0.100206 BFGS: 86 11:44:23 -63.326569 0.100021 BFGS: 87 11:44:23 -63.326569 0.099963 BFGS: 88 11:44:23 -63.326570 0.099772 BFGS: 89 11:44:23 -63.326570 0.099536 BFGS: 90 11:44:23 -63.326572 0.099108 BFGS: 91 11:44:23 -63.326577 0.098416 BFGS: 92 11:44:23 -63.326590 0.097204 BFGS: 93 11:44:23 -63.326624 0.095054 BFGS: 94 11:44:23 -63.326712 0.091070 BFGS: 95 11:44:23 -63.326934 0.109566 BFGS: 96 11:44:24 -63.327466 0.144176 BFGS: 97 11:44:24 -63.328585 0.176649 BFGS: 98 11:44:24 -63.330328 0.172227 BFGS: 99 11:44:24 -63.331853 0.103392 BFGS: 100 11:44:24 -63.332408 0.027380 BFGS: 101 11:44:24 -63.332473 0.002066 BFGS: 102 11:44:24 -63.332476 0.000258 BFGS: 103 11:44:24 -63.332476 0.000025 BFGS: 104 11:44:24 -63.332476 0.000004 BFGS: 105 11:44:24 -63.332476 0.000001 BFGS: 106 11:44:24 -63.332476 0.000000 BFGS: 107 11:44:24 -63.332476 0.000000 BFGS: 108 11:44:24 -63.332476 0.000000 Minimization converged after 108 steps. Maximum force component: 4.882683817594019e-09 eV/Angstrom Maximum stress component: 2.963586448959535e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.44142099 0.25 0.53628508] [0.05857901 0.75 0.03628508] [0.55857901 0.75 0.46371492] [0.94142099 0.25 0.96371492] [0.04114617 0.25 0.3705537 ] [0.45885383 0.75 0.8705537 ] [0.95885383 0.75 0.6294463 ] [0.54114617 0.25 0.1294463 ] [0.75472158 0.92665731 0.19253514] [0.74527842 0.07334269 0.69253514] [0.24527842 0.42665731 0.80746486] [0.25472158 0.57334269 0.30746486] [0.24527842 0.07334269 0.80746486] [0.25472158 0.92665731 0.30746486] [0.75472158 0.57334269 0.19253514] [0.74527842 0.42665731 0.69253514]] cellpar = Cell([[4.912763287003978, -1.0964674747754049e-36, 0.0], [-2.612656066189815e-36, 7.248076976195505, 0.0], [0.0, 0.0, 5.041058637398586]]) forces = [[ 5.21773874e-10 -7.14715571e-31 -1.82925730e-09] [-5.21773874e-10 1.16453419e-46 -1.82925730e-09] [-5.21773874e-10 2.85886228e-30 1.82925730e-09] [ 5.21773874e-10 1.42943114e-30 1.82925730e-09] [-4.88268382e-09 1.08975411e-45 1.26587590e-09] [ 4.88268382e-09 1.78678893e-31 1.26587590e-09] [ 4.88268382e-09 -1.08975411e-45 -1.26587590e-09] [-4.88268382e-09 -8.93394463e-32 -1.26587590e-09] [ 1.30272973e-09 1.11602718e-10 -4.84970114e-10] [-1.30272973e-09 -1.11602718e-10 -4.84970114e-10] [-1.30272973e-09 1.11602718e-10 4.84970114e-10] [ 1.30272973e-09 -1.11602718e-10 4.84970114e-10] [-1.30272973e-09 -1.11602718e-10 4.84970114e-10] [ 1.30272973e-09 1.11602718e-10 4.84970114e-10] [ 1.30272973e-09 -1.11602718e-10 -4.84970114e-10] [-1.30272973e-09 1.11602718e-10 -4.84970114e-10]] stress = [-2.96358645e-10 -5.29182488e-11 1.70452834e-10 0.00000000e+00 0.00000000e+00 -2.21539820e-32] energy per atom = -3.9582797249499455 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1