element(s): ['Al', 'Co'] AFLOW prototype label: A9B2_mP22_14_a4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4146', '0.82412423', '0.91583286', '148.617', '0.35885633', '0.019535541', '0.71865394', '0.16230259', '0.30015505', '0.30322891', '0.1340445', '0.65929562', '0.24118451', '0.46586215', '0.12841632', '0.36267522', '0.34486289', '0.69610656', '0.69561547'] model name: EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.64114367 0.01953554 0.64020239] [0.83769741 0.30015505 0.85907368] [0.8659555 0.65929562 0.89285999] [0.53413785 0.12841632 0.10318693] [0.65513711 0.69610656 0.64924742]] spacegroup = 14 cell = [[4.9375, 0, 0], [0, 7.7588, 0], [1.021410746173, 0, 8.5614866073365]] ========================================= Step Time Energy fmax BFGS: 0 12:39:41 -98.934511 0.347181 BFGS: 1 12:39:41 -98.950487 0.313983 BFGS: 2 12:39:41 -99.040610 0.242892 BFGS: 3 12:39:41 -99.054824 0.278409 BFGS: 4 12:39:42 -99.095976 0.344144 BFGS: 5 12:39:42 -99.143151 0.357887 BFGS: 6 12:39:42 -99.187603 0.311260 BFGS: 7 12:39:42 -99.217424 0.321303 BFGS: 8 12:39:42 -99.245463 0.274816 BFGS: 9 12:39:42 -99.276934 0.279767 BFGS: 10 12:39:43 -99.313665 0.251293 BFGS: 11 12:39:43 -99.339839 0.242326 BFGS: 12 12:39:43 -99.352423 0.190055 BFGS: 13 12:39:43 -99.361914 0.173651 BFGS: 14 12:39:43 -99.373056 0.163781 BFGS: 15 12:39:44 -99.385386 0.146505 BFGS: 16 12:39:44 -99.393040 0.130851 BFGS: 17 12:39:44 -99.396777 0.121832 BFGS: 18 12:39:44 -99.400130 0.113142 BFGS: 19 12:39:44 -99.405205 0.097145 BFGS: 20 12:39:44 -99.410338 0.100927 BFGS: 21 12:39:45 -99.413603 0.087160 BFGS: 22 12:39:45 -99.415322 0.063064 BFGS: 23 12:39:45 -99.417108 0.063544 BFGS: 24 12:39:45 -99.419628 0.067081 BFGS: 25 12:39:45 -99.422067 0.074907 BFGS: 26 12:39:46 -99.423639 0.078411 BFGS: 27 12:39:46 -99.424648 0.078823 BFGS: 28 12:39:46 -99.425978 0.077533 BFGS: 29 12:39:46 -99.427878 0.074743 BFGS: 30 12:39:46 -99.429783 0.071247 BFGS: 31 12:39:47 -99.431114 0.068466 BFGS: 32 12:39:47 -99.432143 0.066293 BFGS: 33 12:39:47 -99.433492 0.063131 BFGS: 34 12:39:47 -99.435459 0.066905 BFGS: 35 12:39:48 -99.437445 0.058307 BFGS: 36 12:39:48 -99.438645 0.050421 BFGS: 37 12:39:48 -99.439360 0.048682 BFGS: 38 12:39:48 -99.440222 0.046379 BFGS: 39 12:39:48 -99.441423 0.044247 BFGS: 40 12:39:49 -99.442639 0.042805 BFGS: 41 12:39:49 -99.443430 0.040845 BFGS: 42 12:39:49 -99.443914 0.043775 BFGS: 43 12:39:49 -99.444491 0.044392 BFGS: 44 12:39:49 -99.445418 0.038702 BFGS: 45 12:39:49 -99.446469 0.035069 BFGS: 46 12:39:50 -99.447233 0.038377 BFGS: 47 12:39:50 -99.447700 0.038808 BFGS: 48 12:39:50 -99.448180 0.036790 BFGS: 49 12:39:50 -99.448954 0.034458 BFGS: 50 12:39:50 -99.449743 0.032599 BFGS: 51 12:39:51 -99.450386 0.027884 BFGS: 52 12:39:51 -99.450597 0.022177 BFGS: 53 12:39:51 -99.450724 0.021587 BFGS: 54 12:39:51 -99.450910 0.021673 BFGS: 55 12:39:51 -99.451112 0.020367 BFGS: 56 12:39:52 -99.451246 0.018249 BFGS: 57 12:39:52 -99.451309 0.016702 BFGS: 58 12:39:52 -99.451373 0.015344 BFGS: 59 12:39:52 -99.451510 0.013622 BFGS: 60 12:39:52 -99.451776 0.018770 BFGS: 61 12:39:53 -99.452169 0.021538 BFGS: 62 12:39:53 -99.452489 0.018759 BFGS: 63 12:39:53 -99.452618 0.014320 BFGS: 64 12:39:53 -99.452658 0.009736 BFGS: 65 12:39:53 -99.452691 0.009056 BFGS: 66 12:39:53 -99.452736 0.006425 BFGS: 67 12:39:54 -99.452767 0.004736 BFGS: 68 12:39:54 -99.452778 0.003624 BFGS: 69 12:39:54 -99.452782 0.003365 BFGS: 70 12:39:54 -99.452786 0.003417 BFGS: 71 12:39:54 -99.452791 0.003210 BFGS: 72 12:39:54 -99.452796 0.002659 BFGS: 73 12:39:55 -99.452798 0.002212 BFGS: 74 12:39:55 -99.452798 0.001994 BFGS: 75 12:39:55 -99.452799 0.001798 BFGS: 76 12:39:55 -99.452800 0.001534 BFGS: 77 12:39:55 -99.452802 0.001455 BFGS: 78 12:39:56 -99.452802 0.001140 BFGS: 79 12:39:56 -99.452803 0.001136 BFGS: 80 12:39:56 -99.452803 0.001037 BFGS: 81 12:39:56 -99.452804 0.000885 BFGS: 82 12:39:56 -99.452804 0.000666 BFGS: 83 12:39:56 -99.452805 0.000697 BFGS: 84 12:39:57 -99.452805 0.000740 BFGS: 85 12:39:57 -99.452805 0.000753 BFGS: 86 12:39:57 -99.452805 0.000758 BFGS: 87 12:39:57 -99.452805 0.000738 BFGS: 88 12:39:57 -99.452805 0.000684 BFGS: 89 12:39:58 -99.452806 0.000622 BFGS: 90 12:39:58 -99.452806 0.000580 BFGS: 91 12:39:58 -99.452806 0.000539 BFGS: 92 12:39:58 -99.452806 0.000562 BFGS: 93 12:39:58 -99.452806 0.000712 BFGS: 94 12:39:58 -99.452807 0.000667 BFGS: 95 12:39:59 -99.452807 0.000346 BFGS: 96 12:39:59 -99.452807 0.000069 BFGS: 97 12:39:59 -99.452807 0.000005 BFGS: 98 12:39:59 -99.452807 0.000001 BFGS: 99 12:39:59 -99.452807 0.000000 BFGS: 100 12:39:59 -99.452807 0.000000 BFGS: 101 12:39:59 -99.452807 0.000000 BFGS: 102 12:40:00 -99.452807 0.000000 Minimization converged after 102 steps. Maximum force component: 6.9915840113926606e-09 eV/Angstrom Maximum stress component: 2.3429974695291367e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co'] basis = [[0. 0. 0. ] [1. 0.5 0.5 ] [0.60503079 0.00377238 0.64879279] [0.39496921 0.50377238 0.85120721] [0.39496921 0.99622762 0.35120721] [0.60503079 0.49622762 0.14879279] [0.82561823 0.27493392 0.82978432] [0.17438177 0.77493392 0.67021568] [0.17438177 0.72506608 0.17021568] [0.82561823 0.22506608 0.32978432] [0.89848906 0.64760993 0.91746194] [0.10151094 0.14760993 0.58253806] [0.10151094 0.35239007 0.08253806] [0.89848906 0.85239007 0.41746194] [0.5209432 0.14306502 0.08643485] [0.4790568 0.64306502 0.41356515] [0.4790568 0.85693498 0.91356515] [0.5209432 0.35693498 0.58643485] [0.68511141 0.68168512 0.66581904] [0.31488859 0.18168512 0.83418096] [0.31488859 0.31831488 0.33418096] [0.68511141 0.81831488 0.16581904]] cellpar = Cell([[4.968579485961916, 2.0604043667023037e-19, -0.13967474102352795], [3.00849915717153e-19, 7.559431401518842, 6.930692672341295e-18], [0.7844561532087599, 7.7005428978071e-18, 8.758318602530888]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.21519249e-09 1.30156226e-09 1.72015740e-09] [-3.21519249e-09 1.30156226e-09 -1.72015740e-09] [-3.21519249e-09 -1.30156226e-09 -1.72015740e-09] [ 3.21519249e-09 -1.30156226e-09 1.72015740e-09] [-4.91762978e-10 2.10178172e-09 -7.44457832e-10] [ 4.91762978e-10 2.10178172e-09 7.44457832e-10] [ 4.91762978e-10 -2.10178172e-09 7.44457832e-10] [-4.91762978e-10 -2.10178172e-09 -7.44457832e-10] [ 8.22041270e-11 2.53076186e-09 3.17961587e-09] [-8.22041270e-11 2.53076186e-09 -3.17961587e-09] [-8.22041270e-11 -2.53076186e-09 -3.17961587e-09] [ 8.22041270e-11 -2.53076186e-09 3.17961587e-09] [ 4.55327785e-11 1.51832949e-09 2.75662357e-09] [-4.55327785e-11 1.51832949e-09 -2.75662357e-09] [-4.55327785e-11 -1.51832949e-09 -2.75662357e-09] [ 4.55327785e-11 -1.51832949e-09 2.75662357e-09] [ 2.15833517e-09 2.50894023e-10 6.99158401e-09] [-2.15833517e-09 2.50894023e-10 -6.99158401e-09] [-2.15833517e-09 -2.50894023e-10 -6.99158401e-09] [ 2.15833517e-09 -2.50894023e-10 6.99158401e-09]] stress = [ 1.60839220e-10 2.34299747e-10 5.32601698e-11 -5.20236136e-26 -6.45796641e-11 1.51723379e-29] energy per atom = -4.520582133722203 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0