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 12:14:38 -48.291132 6.574874 BFGS: 1 12:14:38 -49.081297 6.341530 BFGS: 2 12:14:38 -49.519160 3.385467 BFGS: 3 12:14:38 -49.721351 1.656814 BFGS: 4 12:14:38 -49.777583 0.572730 BFGS: 5 12:14:38 -49.787866 0.473700 BFGS: 6 12:14:38 -49.819180 0.884426 BFGS: 7 12:14:38 -49.853694 1.239945 BFGS: 8 12:14:39 -49.888242 1.588056 BFGS: 9 12:14:39 -49.922659 1.931039 BFGS: 10 12:14:39 -49.956765 2.269566 BFGS: 11 12:14:39 -49.990602 2.599100 BFGS: 12 12:14:39 -50.024912 2.929331 BFGS: 13 12:14:39 -50.058389 3.255712 BFGS: 14 12:14:39 -50.091281 3.566285 BFGS: 15 12:14:39 -50.123186 3.883970 BFGS: 16 12:14:39 -50.153980 4.197830 BFGS: 17 12:14:39 -50.183955 4.498135 BFGS: 18 12:14:39 -50.213202 4.804702 BFGS: 19 12:14:39 -50.241445 5.107487 BFGS: 20 12:14:39 -50.270510 5.443035 BFGS: 21 12:14:39 -50.299480 5.742335 BFGS: 22 12:14:39 -50.328185 6.038837 BFGS: 23 12:14:39 -50.357768 6.331770 BFGS: 24 12:14:39 -50.387106 6.620808 BFGS: 25 12:14:39 -50.416830 6.906570 BFGS: 26 12:14:39 -50.447219 7.188691 BFGS: 27 12:14:39 -50.479202 7.469241 BFGS: 28 12:14:39 -50.514084 7.750344 BFGS: 29 12:14:39 -50.553536 8.034186 BFGS: 30 12:14:39 -50.599642 8.322980 BFGS: 31 12:14:39 -50.655566 8.641260 BFGS: 32 12:14:39 -50.724624 8.947593 BFGS: 33 12:14:39 -50.810400 9.264413 BFGS: 34 12:14:40 -50.918649 9.595305 BFGS: 35 12:14:40 -51.056464 9.941689 BFGS: 36 12:14:40 -51.234495 10.305757 BFGS: 37 12:14:40 -51.468247 10.688894 BFGS: 38 12:14:40 -51.780664 11.089747 BFGS: 39 12:14:40 -52.205226 11.498701 BFGS: 40 12:14:40 -52.786024 11.879521 BFGS: 41 12:14:40 -53.557312 12.132657 BFGS: 42 12:14:40 -54.444580 11.972096 BFGS: 43 12:14:40 -55.058532 10.847047 BFGS: 44 12:14:40 -55.071428 9.719148 BFGS: 45 12:14:40 -55.129310 10.370162 BFGS: 46 12:14:40 -55.170882 10.532546 BFGS: 47 12:14:40 -55.461530 11.243818 BFGS: 48 12:14:40 -55.713522 11.670015 BFGS: 49 12:14:40 -55.955176 11.974405 BFGS: 50 12:14:40 -56.192233 12.199207 BFGS: 51 12:14:40 -56.426171 12.358984 BFGS: 52 12:14:40 -56.657094 12.458253 BFGS: 53 12:14:40 -56.884555 12.496957 BFGS: 54 12:14:40 -57.108176 12.483840 BFGS: 55 12:14:40 -57.327241 12.393676 BFGS: 56 12:14:40 -57.541900 12.227294 BFGS: 57 12:14:41 -57.751715 11.991968 BFGS: 58 12:14:41 -57.957663 11.676988 BFGS: 59 12:14:41 -58.161231 11.292751 BFGS: 60 12:14:41 -58.362594 10.797295 BFGS: 61 12:14:41 -58.562251 10.190225 BFGS: 62 12:14:41 -58.757617 9.912996 BFGS: 63 12:14:41 -58.941146 9.895557 BFGS: 64 12:14:41 -59.092797 9.879886 BFGS: 65 12:14:41 -59.187768 9.897741 BFGS: 66 12:14:41 -59.600951 10.012351 BFGS: 67 12:14:41 -59.930798 10.095956 BFGS: 68 12:14:42 -60.274970 10.164598 BFGS: 69 12:14:42 -60.638311 10.219812 BFGS: 70 12:14:42 -61.018077 10.260385 BFGS: 71 12:14:42 -61.411502 10.994487 BFGS: 72 12:14:42 -61.817380 11.722375 BFGS: 73 12:14:42 -62.231684 12.387912 BFGS: 74 12:14:42 -62.656213 13.021818 BFGS: 75 12:14:42 -63.090096 13.629878 BFGS: 76 12:14:42 -63.533035 14.218817 BFGS: 77 12:14:43 -63.984977 14.794698 BFGS: 78 12:14:43 -64.446096 15.362483 BFGS: 79 12:14:43 -64.916189 15.924533 BFGS: 80 12:14:43 -65.395878 16.485769 BFGS: 81 12:14:43 -65.885251 17.045337 BFGS: 82 12:14:43 -66.384416 17.600412 BFGS: 83 12:14:43 -66.893365 18.144719 BFGS: 84 12:14:43 -67.411818 18.666892 BFGS: 85 12:14:43 -67.939002 19.148300 BFGS: 86 12:14:44 -68.474166 19.556602 BFGS: 87 12:14:44 -69.012835 19.851972 BFGS: 88 12:14:44 -69.563458 20.056676 BFGS: 89 12:14:44 -70.095763 19.916164 BFGS: 90 12:14:44 -70.612063 19.402175 BFGS: 91 12:14:45 -71.090992 18.281042 BFGS: 92 12:14:45 -71.517719 16.280723 BFGS: 93 12:14:45 -71.863700 12.869332 BFGS: 94 12:14:45 -72.091059 7.240946 BFGS: 95 12:14:45 -72.197564 4.158713 BFGS: 96 12:14:45 -72.296463 0.388148 BFGS: 97 12:14:45 -72.300078 0.095373 BFGS: 98 12:14:46 -72.300291 0.049999 BFGS: 99 12:14:46 -72.300307 0.008540 BFGS: 100 12:14:46 -72.300308 0.000720 BFGS: 101 12:14:46 -72.300308 0.000014 BFGS: 102 12:14:46 -72.300308 0.000001 BFGS: 103 12:14:46 -72.300308 0.000000 Minimization converged after 103 steps. Maximum force component: 5.8890838556071704e-09 eV/Angstrom Maximum stress component: 3.540320285363306e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.74898824e-01 3.74898824e-01 9.73974177e-33] [6.25101176e-01 6.25101176e-01 0.00000000e+00] [1.25101176e-01 8.74898824e-01 5.00000000e-01] [8.74898824e-01 1.25101176e-01 5.00000000e-01]] cellpar = Cell([[3.6160270086695743, 2.1773041241961854e-33, -3.1213268613446025e-32], [4.559074280807517e-33, 3.6160270086695876, 8.458988387186231e-17], [9.275139518247168e-32, 6.273125685801611e-17, 3.796595003488263]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.88908386e-09 -5.88908386e-09 -1.37762108e-25] [ 5.88908386e-09 5.88908386e-09 1.37763793e-25] [ 5.88908386e-09 -5.88908386e-09 -1.37763793e-25] [-5.88908386e-09 5.88908386e-09 1.37762857e-25]] stress = [ 3.54032029e-11 3.54032029e-11 2.21240750e-11 -4.31383396e-27 1.25696318e-32 -1.81362197e-48] energy per atom = -12.050051250629174 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0