element(s): ['Cr', 'O'] AFLOW prototype label: AB2_tP6_136_a_f Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.486', '0.66415515', '0.30174892'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.30174892 0.30174892 0. ]] spacegroup = 136 cell = [[4.486, 0, 0], [0, 4.486, 0], [0, 0, 2.9794]] ========================================= Step Time Energy fmax BFGS: 0 13:51:40 -48.291132 6.5749 BFGS: 1 13:51:40 -49.081297 6.3415 BFGS: 2 13:51:40 -49.519160 3.3855 BFGS: 3 13:51:40 -49.721351 1.6568 BFGS: 4 13:51:40 -49.777583 0.5727 BFGS: 5 13:51:40 -49.787866 0.4737 BFGS: 6 13:51:40 -49.819180 0.8844 BFGS: 7 13:51:40 -49.853694 1.2399 BFGS: 8 13:51:40 -49.888242 1.5881 BFGS: 9 13:51:40 -49.922659 1.9310 BFGS: 10 13:51:40 -49.956765 2.2696 BFGS: 11 13:51:40 -49.990602 2.5991 BFGS: 12 13:51:40 -50.024912 2.9293 BFGS: 13 13:51:41 -50.058389 3.2557 BFGS: 14 13:51:41 -50.091281 3.5663 BFGS: 15 13:51:41 -50.123186 3.8840 BFGS: 16 13:51:41 -50.153980 4.1978 BFGS: 17 13:51:41 -50.183955 4.4981 BFGS: 18 13:51:41 -50.213202 4.8047 BFGS: 19 13:51:41 -50.241445 5.1075 BFGS: 20 13:51:41 -50.270510 5.4430 BFGS: 21 13:51:41 -50.299480 5.7423 BFGS: 22 13:51:41 -50.328185 6.0388 BFGS: 23 13:51:41 -50.357768 6.3318 BFGS: 24 13:51:41 -50.387106 6.6208 BFGS: 25 13:51:41 -50.416830 6.9066 BFGS: 26 13:51:41 -50.447219 7.1887 BFGS: 27 13:51:41 -50.479202 7.4692 BFGS: 28 13:51:41 -50.514084 7.7503 BFGS: 29 13:51:41 -50.553536 8.0342 BFGS: 30 13:51:41 -50.599642 8.3230 BFGS: 31 13:51:41 -50.655566 8.6413 BFGS: 32 13:51:41 -50.724624 8.9476 BFGS: 33 13:51:41 -50.810400 9.2644 BFGS: 34 13:51:41 -50.918649 9.5953 BFGS: 35 13:51:41 -51.056464 9.9417 BFGS: 36 13:51:41 -51.234495 10.3058 BFGS: 37 13:51:41 -51.468247 10.6889 BFGS: 38 13:51:41 -51.780664 11.0897 BFGS: 39 13:51:41 -52.205226 11.4987 BFGS: 40 13:51:41 -52.786024 11.8795 BFGS: 41 13:51:41 -53.557312 12.1327 BFGS: 42 13:51:41 -54.444580 11.9721 BFGS: 43 13:51:41 -55.058532 10.8470 BFGS: 44 13:51:41 -55.071428 9.7191 BFGS: 45 13:51:41 -55.129310 10.3702 BFGS: 46 13:51:41 -55.170882 10.5325 BFGS: 47 13:51:41 -55.461530 11.2438 BFGS: 48 13:51:41 -55.713522 11.6700 BFGS: 49 13:51:41 -55.955176 11.9744 BFGS: 50 13:51:41 -56.192233 12.1992 BFGS: 51 13:51:41 -56.426171 12.3590 BFGS: 52 13:51:41 -56.657094 12.4583 BFGS: 53 13:51:41 -56.884555 12.4970 BFGS: 54 13:51:41 -57.108176 12.4838 BFGS: 55 13:51:41 -57.327241 12.3937 BFGS: 56 13:51:41 -57.541900 12.2273 BFGS: 57 13:51:41 -57.751715 11.9920 BFGS: 58 13:51:41 -57.957663 11.6770 BFGS: 59 13:51:41 -58.161231 11.2928 BFGS: 60 13:51:41 -58.362594 10.7973 BFGS: 61 13:51:41 -58.562251 10.1902 BFGS: 62 13:51:41 -58.757617 9.9130 BFGS: 63 13:51:42 -58.941146 9.8956 BFGS: 64 13:51:42 -59.092797 9.8799 BFGS: 65 13:51:42 -59.187768 9.8977 BFGS: 66 13:51:42 -59.600951 10.0124 BFGS: 67 13:51:42 -59.930798 10.0960 BFGS: 68 13:51:42 -60.274970 10.1646 BFGS: 69 13:51:42 -60.638311 10.2198 BFGS: 70 13:51:42 -61.018077 10.2604 BFGS: 71 13:51:42 -61.411502 10.9945 BFGS: 72 13:51:42 -61.817380 11.7224 BFGS: 73 13:51:42 -62.231684 12.3879 BFGS: 74 13:51:42 -62.656213 13.0218 BFGS: 75 13:51:42 -63.090096 13.6299 BFGS: 76 13:51:42 -63.533035 14.2188 BFGS: 77 13:51:42 -63.984977 14.7947 BFGS: 78 13:51:42 -64.446096 15.3625 BFGS: 79 13:51:42 -64.916189 15.9245 BFGS: 80 13:51:42 -65.395878 16.4858 BFGS: 81 13:51:42 -65.885251 17.0453 BFGS: 82 13:51:42 -66.384416 17.6004 BFGS: 83 13:51:42 -66.893365 18.1447 BFGS: 84 13:51:42 -67.411818 18.6669 BFGS: 85 13:51:42 -67.939002 19.1483 BFGS: 86 13:51:42 -68.474166 19.5566 BFGS: 87 13:51:42 -69.012835 19.8520 BFGS: 88 13:51:42 -69.563458 20.0567 BFGS: 89 13:51:42 -70.095763 19.9162 BFGS: 90 13:51:42 -70.612063 19.4022 BFGS: 91 13:51:43 -71.090992 18.2810 BFGS: 92 13:51:43 -71.517719 16.2807 BFGS: 93 13:51:43 -71.863700 12.8693 BFGS: 94 13:51:43 -72.091059 7.2409 BFGS: 95 13:51:43 -72.197564 4.1587 BFGS: 96 13:51:43 -72.296463 0.3881 BFGS: 97 13:51:43 -72.300078 0.0954 BFGS: 98 13:51:43 -72.300291 0.0500 BFGS: 99 13:51:43 -72.300307 0.0085 BFGS: 100 13:51:43 -72.300308 0.0007 BFGS: 101 13:51:43 -72.300308 0.0000 BFGS: 102 13:51:43 -72.300308 0.0000 BFGS: 103 13:51:43 -72.300308 0.0000 Minimization converged after 103 steps. Maximum force component: 5.8888651345003325e-09 eV/Angstrom Maximum stress component: 3.5416100165310905e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.37489882 0.37489882 0. ] [0.62510118 0.62510118 0. ] [0.12510118 0.87489882 0.5 ] [0.87489882 0.12510118 0.5 ]] cellpar = Cell([[3.6160270086695836, -2.8173896197726125e-32, 9.060913780073464e-32], [-5.484267331057987e-33, 3.6160270086695805, -1.6901618666757218e-17], [6.208423035374233e-32, -1.4074747128015317e-17, 3.796595003488266]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.88886513e-09 -5.88886513e-09 2.75250579e-26] [ 5.88886513e-09 5.88886513e-09 -2.75250579e-26] [ 5.88886513e-09 -5.88886513e-09 2.75250579e-26] [-5.88886513e-09 5.88886513e-09 -2.75250579e-26]] stress = [ 3.54161002e-11 3.54161002e-11 2.21580132e-11 9.50364977e-27 -7.18264677e-33 -2.23199177e-48] energy per atom = -12.050051250629181 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0