element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 18:18:01 -35.956117 6.730624 BFGS: 1 18:18:01 -36.604661 6.385218 BFGS: 2 18:18:01 -37.202776 5.813637 BFGS: 3 18:18:01 -37.756981 5.356104 BFGS: 4 18:18:01 -38.270761 4.903969 BFGS: 5 18:18:01 -38.746394 4.472792 BFGS: 6 18:18:01 -39.185756 4.059822 BFGS: 7 18:18:01 -39.590686 3.664534 BFGS: 8 18:18:01 -39.962967 3.286218 BFGS: 9 18:18:01 -40.304334 2.924187 BFGS: 10 18:18:01 -40.616477 2.577785 BFGS: 11 18:18:01 -40.901051 2.246355 BFGS: 12 18:18:01 -41.159681 1.929273 BFGS: 13 18:18:01 -41.393978 1.729848 BFGS: 14 18:18:01 -41.605545 1.707031 BFGS: 15 18:18:01 -41.793194 1.684124 BFGS: 16 18:18:02 -41.950462 1.662523 BFGS: 17 18:18:02 -42.083793 1.642148 BFGS: 18 18:18:02 -42.198261 1.622943 BFGS: 19 18:18:02 -42.297882 1.604865 BFGS: 20 18:18:02 -42.385851 1.587876 BFGS: 21 18:18:02 -42.464715 1.571944 BFGS: 22 18:18:02 -42.536510 1.557039 BFGS: 23 18:18:02 -42.602856 1.543135 BFGS: 24 18:18:02 -42.665045 1.530209 BFGS: 25 18:18:02 -42.724103 1.518242 BFGS: 26 18:18:02 -42.780839 1.507218 BFGS: 27 18:18:02 -42.835896 1.497128 BFGS: 28 18:18:02 -42.889776 1.487966 BFGS: 29 18:18:02 -42.942876 1.479732 BFGS: 30 18:18:02 -42.995506 1.472433 BFGS: 31 18:18:02 -43.047911 1.466081 BFGS: 32 18:18:02 -43.100281 1.460693 BFGS: 33 18:18:02 -43.152766 1.456291 BFGS: 34 18:18:02 -43.205483 1.452903 BFGS: 35 18:18:02 -43.258522 1.450563 BFGS: 36 18:18:02 -43.311957 1.449306 BFGS: 37 18:18:02 -43.365840 1.449175 BFGS: 38 18:18:02 -43.420216 1.450215 BFGS: 39 18:18:02 -43.475114 1.452474 BFGS: 40 18:18:02 -43.530557 1.456004 BFGS: 41 18:18:02 -43.586558 1.460859 BFGS: 42 18:18:02 -43.643114 1.467093 BFGS: 43 18:18:02 -43.700200 1.474757 BFGS: 44 18:18:02 -43.757556 1.483843 BFGS: 45 18:18:02 -43.815313 1.509143 BFGS: 46 18:18:02 -43.873598 1.545008 BFGS: 47 18:18:03 -43.932549 1.580611 BFGS: 48 18:18:03 -43.992306 1.615913 BFGS: 49 18:18:03 -44.053018 1.650877 BFGS: 50 18:18:03 -44.114841 1.685464 BFGS: 51 18:18:03 -44.177933 1.719637 BFGS: 52 18:18:03 -44.242460 1.753358 BFGS: 53 18:18:03 -44.308591 1.786588 BFGS: 54 18:18:03 -44.376498 1.819290 BFGS: 55 18:18:03 -44.446355 1.851427 BFGS: 56 18:18:03 -44.518334 1.882965 BFGS: 57 18:18:03 -44.592610 1.913870 BFGS: 58 18:18:03 -44.669353 1.944111 BFGS: 59 18:18:03 -44.748730 1.973661 BFGS: 60 18:18:03 -44.830904 2.002492 BFGS: 61 18:18:03 -44.916030 2.030581 BFGS: 62 18:18:03 -45.004255 2.057908 BFGS: 63 18:18:03 -45.095718 2.084454 BFGS: 64 18:18:03 -45.190546 2.110207 BFGS: 65 18:18:03 -45.288854 2.142652 BFGS: 66 18:18:03 -45.390744 2.197590 BFGS: 67 18:18:03 -45.496300 2.253871 BFGS: 68 18:18:03 -45.605590 2.311210 BFGS: 69 18:18:03 -45.718666 2.369277 BFGS: 70 18:18:03 -45.835557 2.427706 BFGS: 71 18:18:03 -45.956272 2.486086 BFGS: 72 18:18:03 -46.080796 2.543963 BFGS: 73 18:18:03 -46.209091 2.600841 BFGS: 74 18:18:03 -46.341094 2.656180 BFGS: 75 18:18:03 -46.476714 2.709399 BFGS: 76 18:18:03 -46.615834 2.759871 BFGS: 77 18:18:03 -46.758309 2.806931 BFGS: 78 18:18:04 -46.903964 2.849873 BFGS: 79 18:18:04 -47.052596 2.887949 BFGS: 80 18:18:04 -47.203972 2.920374 BFGS: 81 18:18:04 -47.357831 2.946323 BFGS: 82 18:18:04 -47.513883 2.964932 BFGS: 83 18:18:04 -47.671815 2.975304 BFGS: 84 18:18:04 -47.831291 2.976515 BFGS: 85 18:18:04 -47.991971 2.967641 BFGS: 86 18:18:04 -48.153602 2.947989 BFGS: 87 18:18:04 -48.315411 2.915460 BFGS: 88 18:18:04 -48.476939 2.868521 BFGS: 89 18:18:04 -48.637693 2.805529 BFGS: 90 18:18:04 -48.797138 2.724671 BFGS: 91 18:18:04 -48.954694 2.623926 BFGS: 92 18:18:04 -49.109731 2.536254 BFGS: 93 18:18:04 -49.261566 2.540017 BFGS: 94 18:18:04 -49.409469 2.541457 BFGS: 95 18:18:04 -49.552666 2.539819 BFGS: 96 18:18:04 -49.690354 2.534091 BFGS: 97 18:18:04 -49.821731 2.522884 BFGS: 98 18:18:04 -49.946048 2.504262 BFGS: 99 18:18:04 -50.062711 2.475450 BFGS: 100 18:18:04 -50.171471 2.432284 BFGS: 101 18:18:05 -50.272779 2.368197 BFGS: 102 18:18:05 -50.368484 2.272035 BFGS: 103 18:18:05 -50.461057 2.127183 BFGS: 104 18:18:05 -50.540732 1.953756 BFGS: 105 18:18:05 -50.618120 2.000902 BFGS: 106 18:18:05 -50.696792 2.116342 BFGS: 107 18:18:05 -50.776051 2.083201 BFGS: 108 18:18:05 -50.852956 1.916906 BFGS: 109 18:18:05 -50.923290 1.631916 BFGS: 110 18:18:05 -50.982116 1.237796 BFGS: 111 18:18:05 -51.023671 0.730957 BFGS: 112 18:18:06 -51.039310 0.177228 BFGS: 113 18:18:06 -51.040261 0.080779 BFGS: 114 18:18:06 -51.040642 0.046000 BFGS: 115 18:18:06 -51.040659 0.046052 BFGS: 116 18:18:06 -51.040687 0.045907 BFGS: 117 18:18:06 -51.040738 0.044928 BFGS: 118 18:18:07 -51.040845 0.041794 BFGS: 119 18:18:07 -51.041002 0.037762 BFGS: 120 18:18:07 -51.041168 0.031434 BFGS: 121 18:18:07 -51.041300 0.023524 BFGS: 122 18:18:07 -51.041427 0.028682 BFGS: 123 18:18:07 -51.041585 0.037832 BFGS: 124 18:18:07 -51.041741 0.034241 BFGS: 125 18:18:07 -51.041819 0.015962 BFGS: 126 18:18:07 -51.041833 0.002923 BFGS: 127 18:18:07 -51.041834 0.000173 BFGS: 128 18:18:07 -51.041834 0.000024 BFGS: 129 18:18:08 -51.041834 0.000002 BFGS: 130 18:18:08 -51.041834 0.000000 BFGS: 131 18:18:08 -51.041834 0.000000 BFGS: 132 18:18:08 -51.041834 0.000000 Minimization converged after 132 steps. Maximum force component: 4.123593910776436e-09 eV/Angstrom Maximum stress component: 9.881190972141097e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.23187200e-01 2.50000000e-01] [0.00000000e+00 7.68128000e-02 2.50000000e-01] [1.25092318e-34 9.23187200e-01 7.50000000e-01] [1.61788552e-34 5.76812800e-01 7.50000000e-01] [5.00000000e-01 9.23187200e-01 2.50000000e-01] [5.00000000e-01 5.76812800e-01 2.50000000e-01] [5.00000000e-01 4.23187200e-01 7.50000000e-01] [5.00000000e-01 7.68128000e-02 7.50000000e-01]] cellpar = Cell([[3.2100843840813003, -1.2824886842435458e-36, 0.0], [9.364686453682196e-36, 4.40992196869845, 0.0], [0.0, 0.0, 3.2100843838932787]]) forces = [[-8.75665472e-45 -4.12359391e-09 1.13725540e-09] [ 9.30394116e-45 4.12359391e-09 1.13725540e-09] [-1.97836724e-32 -4.12359391e-09 -1.13725540e-09] [ 8.75665472e-45 4.12359391e-09 -1.13725540e-09] [-8.75665472e-45 -4.12359391e-09 1.13725540e-09] [ 8.75665472e-45 4.12359391e-09 1.13725540e-09] [ 9.89183622e-33 -4.12359391e-09 -1.13725540e-09] [-1.23647953e-33 4.12359391e-09 -1.13725540e-09]] stress = [-1.97242039e-11 2.34581656e-11 -9.88119097e-11 0.00000000e+00 0.00000000e+00 -5.44193216e-35] energy per atom = -6.380229233756628 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_tI4_139_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.