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_002 ==== 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 09:12:47 -50.423527 9.3378 BFGS: 1 09:12:47 -53.930804 7.5165 BFGS: 2 09:12:47 -56.394227 6.5141 BFGS: 3 09:12:47 -58.370402 5.2223 BFGS: 4 09:12:47 -60.069398 4.2556 BFGS: 5 09:12:47 -61.321048 3.0952 BFGS: 6 09:12:47 -62.256503 2.3850 BFGS: 7 09:12:47 -62.874683 2.0897 BFGS: 8 09:12:47 -63.300785 1.8184 BFGS: 9 09:12:47 -63.565987 1.5524 BFGS: 10 09:12:47 -63.749810 1.3351 BFGS: 11 09:12:47 -63.897697 1.1708 BFGS: 12 09:12:47 -64.026381 1.0496 BFGS: 13 09:12:47 -64.141728 0.9637 BFGS: 14 09:12:47 -64.245013 0.9065 BFGS: 15 09:12:47 -64.336000 0.8721 BFGS: 16 09:12:47 -64.414668 0.8551 BFGS: 17 09:12:47 -64.482023 0.8500 BFGS: 18 09:12:47 -64.540144 0.8515 BFGS: 19 09:12:47 -64.591679 0.8548 BFGS: 20 09:12:47 -64.639153 0.8562 BFGS: 21 09:12:47 -64.684503 0.8531 BFGS: 22 09:12:47 -64.728990 0.8443 BFGS: 23 09:12:47 -64.773338 0.8636 BFGS: 24 09:12:47 -64.817918 0.8896 BFGS: 25 09:12:47 -64.862943 0.9085 BFGS: 26 09:12:47 -64.908558 0.9207 BFGS: 27 09:12:47 -64.954769 0.9270 BFGS: 28 09:12:47 -65.001553 0.9275 BFGS: 29 09:12:47 -65.048879 0.9225 BFGS: 30 09:12:47 -65.096694 0.9121 BFGS: 31 09:12:47 -65.144924 0.8962 BFGS: 32 09:12:47 -65.193468 0.8747 BFGS: 33 09:12:47 -65.242188 0.8476 BFGS: 34 09:12:47 -65.290899 0.8146 BFGS: 35 09:12:47 -65.339356 0.7755 BFGS: 36 09:12:47 -65.387235 0.7301 BFGS: 37 09:12:47 -65.434116 0.6780 BFGS: 38 09:12:47 -65.479454 0.6188 BFGS: 39 09:12:47 -65.522551 0.5592 BFGS: 40 09:12:47 -65.562516 0.5086 BFGS: 41 09:12:47 -65.598212 0.4402 BFGS: 42 09:12:47 -65.628178 0.3497 BFGS: 43 09:12:47 -65.650460 0.2284 BFGS: 44 09:12:47 -65.661660 0.1506 BFGS: 45 09:12:47 -65.664347 0.1395 BFGS: 46 09:12:47 -65.670285 0.0904 BFGS: 47 09:12:47 -65.671788 0.0869 BFGS: 48 09:12:47 -65.673180 0.0649 BFGS: 49 09:12:47 -65.674020 0.0461 BFGS: 50 09:12:47 -65.674414 0.0221 BFGS: 51 09:12:47 -65.674473 0.0090 BFGS: 52 09:12:47 -65.674481 0.0037 BFGS: 53 09:12:47 -65.674483 0.0016 BFGS: 54 09:12:47 -65.674484 0.0010 BFGS: 55 09:12:47 -65.674484 0.0008 BFGS: 56 09:12:47 -65.674485 0.0005 BFGS: 57 09:12:47 -65.674485 0.0003 BFGS: 58 09:12:47 -65.674485 0.0003 BFGS: 59 09:12:47 -65.674485 0.0002 BFGS: 60 09:12:47 -65.674485 0.0002 BFGS: 61 09:12:47 -65.674485 0.0001 BFGS: 62 09:12:47 -65.674485 0.0002 BFGS: 63 09:12:47 -65.674485 0.0002 BFGS: 64 09:12:47 -65.674485 0.0001 BFGS: 65 09:12:47 -65.674485 0.0000 BFGS: 66 09:12:47 -65.674485 0.0000 BFGS: 67 09:12:47 -65.674485 0.0000 BFGS: 68 09:12:47 -65.674485 0.0000 BFGS: 69 09:12:47 -65.674485 0.0000 BFGS: 70 09:12:48 -65.674485 0.0000 BFGS: 71 09:12:48 -65.674485 0.0000 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 09:12:50 -49.279450 2.6052 BFGS: 1 09:12:50 -49.875642 2.6096 BFGS: 2 09:12:50 -50.543246 2.5495 BFGS: 3 09:12:50 -51.143580 2.6616 BFGS: 4 09:12:50 -51.718783 2.8500 BFGS: 5 09:12:50 -52.262977 3.0664 BFGS: 6 09:12:50 -52.794156 3.3058 BFGS: 7 09:12:50 -53.325949 3.5648 BFGS: 8 09:12:50 -53.887188 3.8767 BFGS: 9 09:12:50 -54.531911 4.1494 BFGS: 10 09:12:50 -55.137313 4.3020 BFGS: 11 09:12:50 -55.657200 4.3463 BFGS: 12 09:12:50 -56.146455 4.3420 BFGS: 13 09:12:50 -56.618769 4.3065 BFGS: 14 09:12:50 -57.078047 4.2466 BFGS: 15 09:12:50 -57.496734 4.1707 BFGS: 16 09:12:50 -57.882598 4.0823 BFGS: 17 09:12:50 -58.243546 3.9829 BFGS: 18 09:12:50 -58.587605 3.8719 BFGS: 19 09:12:50 -58.923268 3.7465 BFGS: 20 09:12:50 -59.260267 3.6003 BFGS: 21 09:12:50 -59.610958 3.4200 BFGS: 22 09:12:50 -59.991706 3.1746 BFGS: 23 09:12:50 -60.328991 2.8777 BFGS: 24 09:12:50 -60.589248 2.5797 BFGS: 25 09:12:50 -60.820622 2.3324 BFGS: 26 09:12:50 -61.038134 2.1253 BFGS: 27 09:12:50 -61.249020 1.9467 BFGS: 28 09:12:50 -61.453625 1.8316 BFGS: 29 09:12:50 -61.650932 1.7143 BFGS: 30 09:12:50 -61.839865 1.5865 BFGS: 31 09:12:50 -62.019456 1.4531 BFGS: 32 09:12:50 -62.188655 1.3163 BFGS: 33 09:12:50 -62.346233 1.1767 BFGS: 34 09:12:50 -62.490760 1.0340 BFGS: 35 09:12:50 -62.620657 0.8876 BFGS: 36 09:12:50 -62.734246 0.7363 BFGS: 37 09:12:50 -62.829771 0.5784 BFGS: 38 09:12:50 -62.905363 0.4848 BFGS: 39 09:12:50 -62.959001 0.3957 BFGS: 40 09:12:50 -62.985532 0.5420 BFGS: 41 09:12:50 -63.004334 0.5133 BFGS: 42 09:12:50 -63.033360 0.2696 BFGS: 43 09:12:50 -63.047733 0.2320 BFGS: 44 09:12:50 -63.060786 0.2155 BFGS: 45 09:12:50 -63.066900 0.2269 BFGS: 46 09:12:50 -63.074773 0.2984 BFGS: 47 09:12:50 -63.078164 0.2570 BFGS: 48 09:12:51 -63.081209 0.2356 BFGS: 49 09:12:51 -63.082667 0.2519 BFGS: 50 09:12:51 -63.085464 0.2669 BFGS: 51 09:12:51 -63.088076 0.2605 BFGS: 52 09:12:51 -63.091947 0.2357 BFGS: 53 09:12:51 -63.096925 0.2528 BFGS: 54 09:12:51 -63.103964 0.2402 BFGS: 55 09:12:51 -63.111933 0.2408 BFGS: 56 09:12:51 -63.120595 0.2711 BFGS: 57 09:12:51 -63.132645 0.3135 BFGS: 58 09:12:51 -63.148764 0.3402 BFGS: 59 09:12:51 -63.168404 0.3525 BFGS: 60 09:12:51 -63.190310 0.3525 BFGS: 61 09:12:51 -63.213020 0.3408 BFGS: 62 09:12:51 -63.235127 0.3252 BFGS: 63 09:12:51 -63.256635 0.3001 BFGS: 64 09:12:51 -63.276805 0.2656 BFGS: 65 09:12:51 -63.294473 0.2277 BFGS: 66 09:12:51 -63.308618 0.1807 BFGS: 67 09:12:51 -63.318691 0.1289 BFGS: 68 09:12:51 -63.324268 0.1274 BFGS: 69 09:12:51 -63.325475 0.1233 BFGS: 70 09:12:51 -63.325745 0.1227 BFGS: 71 09:12:51 -63.326256 0.1132 BFGS: 72 09:12:51 -63.326386 0.1174 BFGS: 73 09:12:51 -63.326447 0.1160 BFGS: 74 09:12:51 -63.326489 0.1142 BFGS: 75 09:12:51 -63.326508 0.1132 BFGS: 76 09:12:51 -63.326536 0.1111 BFGS: 77 09:12:51 -63.326546 0.1100 BFGS: 78 09:12:51 -63.326556 0.1080 BFGS: 79 09:12:51 -63.326561 0.1064 BFGS: 80 09:12:51 -63.326565 0.1041 BFGS: 81 09:12:51 -63.326567 0.1025 BFGS: 82 09:12:51 -63.326568 0.1013 BFGS: 83 09:12:51 -63.326569 0.1007 BFGS: 84 09:12:51 -63.326569 0.1003 BFGS: 85 09:12:51 -63.326569 0.1002 BFGS: 86 09:12:51 -63.326569 0.1000 BFGS: 87 09:12:51 -63.326569 0.1000 BFGS: 88 09:12:51 -63.326570 0.0998 BFGS: 89 09:12:51 -63.326570 0.0995 BFGS: 90 09:12:51 -63.326572 0.0991 BFGS: 91 09:12:51 -63.326577 0.0984 BFGS: 92 09:12:51 -63.326590 0.0972 BFGS: 93 09:12:51 -63.326624 0.0951 BFGS: 94 09:12:51 -63.326712 0.0911 BFGS: 95 09:12:51 -63.326934 0.1096 BFGS: 96 09:12:51 -63.327466 0.1442 BFGS: 97 09:12:51 -63.328585 0.1766 BFGS: 98 09:12:51 -63.330328 0.1722 BFGS: 99 09:12:51 -63.331853 0.1034 BFGS: 100 09:12:51 -63.332408 0.0274 BFGS: 101 09:12:51 -63.332473 0.0021 BFGS: 102 09:12:51 -63.332476 0.0003 BFGS: 103 09:12:51 -63.332476 0.0000 BFGS: 104 09:12:51 -63.332476 0.0000 BFGS: 105 09:12:51 -63.332476 0.0000 BFGS: 106 09:12:51 -63.332476 0.0000 BFGS: 107 09:12:51 -63.332476 0.0000 BFGS: 108 09:12:51 -63.332476 0.0000 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