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 16:45:15 -35.956117 6.7306 BFGS: 1 16:45:15 -36.604661 6.3852 BFGS: 2 16:45:15 -37.202776 5.8136 BFGS: 3 16:45:15 -37.756981 5.3561 BFGS: 4 16:45:15 -38.270761 4.9040 BFGS: 5 16:45:15 -38.746394 4.4728 BFGS: 6 16:45:15 -39.185756 4.0598 BFGS: 7 16:45:15 -39.590686 3.6645 BFGS: 8 16:45:15 -39.962967 3.2862 BFGS: 9 16:45:15 -40.304334 2.9242 BFGS: 10 16:45:15 -40.616477 2.5778 BFGS: 11 16:45:15 -40.901051 2.2464 BFGS: 12 16:45:15 -41.159681 1.9293 BFGS: 13 16:45:15 -41.393978 1.7298 BFGS: 14 16:45:15 -41.605545 1.7070 BFGS: 15 16:45:15 -41.793194 1.6841 BFGS: 16 16:45:15 -41.950462 1.6625 BFGS: 17 16:45:15 -42.083793 1.6421 BFGS: 18 16:45:15 -42.198261 1.6229 BFGS: 19 16:45:15 -42.297882 1.6049 BFGS: 20 16:45:15 -42.385851 1.5879 BFGS: 21 16:45:15 -42.464715 1.5719 BFGS: 22 16:45:15 -42.536510 1.5570 BFGS: 23 16:45:15 -42.602856 1.5431 BFGS: 24 16:45:15 -42.665045 1.5302 BFGS: 25 16:45:15 -42.724103 1.5182 BFGS: 26 16:45:15 -42.780839 1.5072 BFGS: 27 16:45:15 -42.835896 1.4971 BFGS: 28 16:45:15 -42.889776 1.4880 BFGS: 29 16:45:15 -42.942876 1.4797 BFGS: 30 16:45:15 -42.995506 1.4724 BFGS: 31 16:45:15 -43.047911 1.4661 BFGS: 32 16:45:15 -43.100281 1.4607 BFGS: 33 16:45:15 -43.152766 1.4563 BFGS: 34 16:45:15 -43.205483 1.4529 BFGS: 35 16:45:15 -43.258522 1.4506 BFGS: 36 16:45:15 -43.311957 1.4493 BFGS: 37 16:45:15 -43.365840 1.4492 BFGS: 38 16:45:15 -43.420216 1.4502 BFGS: 39 16:45:15 -43.475114 1.4525 BFGS: 40 16:45:15 -43.530557 1.4560 BFGS: 41 16:45:15 -43.586558 1.4609 BFGS: 42 16:45:15 -43.643114 1.4671 BFGS: 43 16:45:15 -43.700200 1.4748 BFGS: 44 16:45:15 -43.757556 1.4838 BFGS: 45 16:45:15 -43.815313 1.5091 BFGS: 46 16:45:15 -43.873598 1.5450 BFGS: 47 16:45:15 -43.932549 1.5806 BFGS: 48 16:45:15 -43.992306 1.6159 BFGS: 49 16:45:15 -44.053018 1.6509 BFGS: 50 16:45:15 -44.114841 1.6855 BFGS: 51 16:45:15 -44.177933 1.7196 BFGS: 52 16:45:15 -44.242460 1.7534 BFGS: 53 16:45:15 -44.308591 1.7866 BFGS: 54 16:45:15 -44.376498 1.8193 BFGS: 55 16:45:15 -44.446355 1.8514 BFGS: 56 16:45:15 -44.518334 1.8830 BFGS: 57 16:45:15 -44.592610 1.9139 BFGS: 58 16:45:15 -44.669353 1.9441 BFGS: 59 16:45:15 -44.748730 1.9737 BFGS: 60 16:45:15 -44.830904 2.0025 BFGS: 61 16:45:15 -44.916030 2.0306 BFGS: 62 16:45:15 -45.004255 2.0579 BFGS: 63 16:45:15 -45.095718 2.0845 BFGS: 64 16:45:15 -45.190546 2.1102 BFGS: 65 16:45:15 -45.288854 2.1427 BFGS: 66 16:45:15 -45.390744 2.1976 BFGS: 67 16:45:15 -45.496300 2.2539 BFGS: 68 16:45:15 -45.605590 2.3112 BFGS: 69 16:45:15 -45.718666 2.3693 BFGS: 70 16:45:15 -45.835557 2.4277 BFGS: 71 16:45:15 -45.956272 2.4861 BFGS: 72 16:45:15 -46.080796 2.5440 BFGS: 73 16:45:15 -46.209091 2.6008 BFGS: 74 16:45:15 -46.341094 2.6562 BFGS: 75 16:45:15 -46.476714 2.7094 BFGS: 76 16:45:15 -46.615834 2.7599 BFGS: 77 16:45:15 -46.758309 2.8069 BFGS: 78 16:45:15 -46.903964 2.8499 BFGS: 79 16:45:15 -47.052596 2.8879 BFGS: 80 16:45:15 -47.203972 2.9204 BFGS: 81 16:45:15 -47.357831 2.9463 BFGS: 82 16:45:15 -47.513883 2.9649 BFGS: 83 16:45:15 -47.671815 2.9753 BFGS: 84 16:45:15 -47.831291 2.9765 BFGS: 85 16:45:15 -47.991971 2.9676 BFGS: 86 16:45:15 -48.153602 2.9480 BFGS: 87 16:45:15 -48.315411 2.9155 BFGS: 88 16:45:15 -48.476939 2.8685 BFGS: 89 16:45:15 -48.637693 2.8055 BFGS: 90 16:45:15 -48.797138 2.7247 BFGS: 91 16:45:15 -48.954694 2.6239 BFGS: 92 16:45:15 -49.109731 2.5363 BFGS: 93 16:45:15 -49.261566 2.5400 BFGS: 94 16:45:15 -49.409469 2.5415 BFGS: 95 16:45:15 -49.552666 2.5398 BFGS: 96 16:45:15 -49.690354 2.5341 BFGS: 97 16:45:15 -49.821731 2.5229 BFGS: 98 16:45:15 -49.946048 2.5043 BFGS: 99 16:45:15 -50.062711 2.4755 BFGS: 100 16:45:15 -50.171471 2.4323 BFGS: 101 16:45:15 -50.272779 2.3682 BFGS: 102 16:45:15 -50.368484 2.2720 BFGS: 103 16:45:15 -50.461057 2.1272 BFGS: 104 16:45:15 -50.540732 1.9538 BFGS: 105 16:45:15 -50.618120 2.0009 BFGS: 106 16:45:15 -50.696792 2.1163 BFGS: 107 16:45:15 -50.776051 2.0832 BFGS: 108 16:45:15 -50.852956 1.9169 BFGS: 109 16:45:15 -50.923290 1.6319 BFGS: 110 16:45:15 -50.982116 1.2378 BFGS: 111 16:45:15 -51.023671 0.7310 BFGS: 112 16:45:15 -51.039310 0.1772 BFGS: 113 16:45:15 -51.040261 0.0808 BFGS: 114 16:45:15 -51.040642 0.0460 BFGS: 115 16:45:15 -51.040659 0.0461 BFGS: 116 16:45:15 -51.040687 0.0459 BFGS: 117 16:45:15 -51.040738 0.0449 BFGS: 118 16:45:15 -51.040845 0.0418 BFGS: 119 16:45:15 -51.041002 0.0378 BFGS: 120 16:45:15 -51.041168 0.0314 BFGS: 121 16:45:15 -51.041300 0.0235 BFGS: 122 16:45:15 -51.041427 0.0287 BFGS: 123 16:45:15 -51.041585 0.0378 BFGS: 124 16:45:15 -51.041741 0.0342 BFGS: 125 16:45:15 -51.041819 0.0160 BFGS: 126 16:45:15 -51.041833 0.0029 BFGS: 127 16:45:15 -51.041834 0.0002 BFGS: 128 16:45:15 -51.041834 0.0000 BFGS: 129 16:45:15 -51.041834 0.0000 BFGS: 130 16:45:15 -51.041834 0.0000 BFGS: 131 16:45:15 -51.041834 0.0000 BFGS: 132 16:45:15 -51.041834 0.0000 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.