element(s): ['Co', 'Ti'] AFLOW prototype label: A2B_oC48_63_acdfg_2f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8175', '1.8741048', '3.3527556', '0.30366194', '0.13991699', '0.12622229', '0.47746864', '0.095231286', '0.20013361', '0.84390773', '0.24716962', '0.55032374'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0.30366194 0.25 ] [0.25 0.25 0. ] [0. 0.13991699 0.12622229] [0.74716962 0.05032374 0.25 ] [0. 0.47746864 0.09523129] [0. 0.20013361 0.84390773]] spacegroup = 63 cell = [[4.8175, 0, 0], [0, 9.0285, 0], [0, 0, 16.1519]] ========================================= Step Time Energy fmax BFGS: 0 15:52:11 -221.872818 1.482584 BFGS: 1 15:52:12 -221.956756 1.473235 BFGS: 2 15:52:12 -222.142507 1.450463 BFGS: 3 15:52:12 -222.316523 1.426950 BFGS: 4 15:52:12 -222.481450 1.402936 BFGS: 5 15:52:12 -222.638855 1.378577 BFGS: 6 15:52:13 -222.789764 1.353977 BFGS: 7 15:52:13 -222.934900 1.329210 BFGS: 8 15:52:13 -223.074805 1.304330 BFGS: 9 15:52:13 -223.209903 1.279376 BFGS: 10 15:52:13 -223.340539 1.254376 BFGS: 11 15:52:13 -223.467000 1.229349 BFGS: 12 15:52:14 -223.589525 1.204309 BFGS: 13 15:52:14 -223.708319 1.179265 BFGS: 14 15:52:15 -223.823557 1.154223 BFGS: 15 15:52:15 -223.935389 1.129184 BFGS: 16 15:52:16 -224.043942 1.104149 BFGS: 17 15:52:17 -224.149326 1.079114 BFGS: 18 15:52:17 -224.251633 1.054078 BFGS: 19 15:52:18 -224.350941 1.029036 BFGS: 20 15:52:19 -224.447313 1.003983 BFGS: 21 15:52:19 -224.540803 0.978912 BFGS: 22 15:52:20 -224.631453 0.953820 BFGS: 23 15:52:20 -224.719296 0.928700 BFGS: 24 15:52:20 -224.804358 0.903546 BFGS: 25 15:52:21 -224.886657 0.878353 BFGS: 26 15:52:21 -224.966204 0.853116 BFGS: 27 15:52:22 -225.043007 0.827832 BFGS: 28 15:52:22 -225.117067 0.802497 BFGS: 29 15:52:23 -225.188384 0.777109 BFGS: 30 15:52:24 -225.256955 0.751664 BFGS: 31 15:52:24 -225.322772 0.726164 BFGS: 32 15:52:25 -225.385829 0.700609 BFGS: 33 15:52:25 -225.446120 0.675012 BFGS: 34 15:52:26 -225.503631 0.649254 BFGS: 35 15:52:27 -225.558347 0.623357 BFGS: 36 15:52:28 -225.610254 0.597298 BFGS: 37 15:52:28 -225.659340 0.571088 BFGS: 38 15:52:29 -225.705597 0.544738 BFGS: 39 15:52:29 -225.749018 0.518258 BFGS: 40 15:52:30 -225.789602 0.491665 BFGS: 41 15:52:30 -225.827356 0.464975 BFGS: 42 15:52:31 -225.862289 0.438210 BFGS: 43 15:52:31 -225.894424 0.411395 BFGS: 44 15:52:31 -225.923792 0.384560 BFGS: 45 15:52:32 -225.950439 0.357742 BFGS: 46 15:52:32 -225.974427 0.330985 BFGS: 47 15:52:32 -225.995843 0.304345 BFGS: 48 15:52:33 -226.014804 0.326264 BFGS: 49 15:52:34 -226.031470 0.348967 BFGS: 50 15:52:34 -226.046060 0.370658 BFGS: 51 15:52:35 -226.058879 0.391044 BFGS: 52 15:52:36 -226.070357 0.409712 BFGS: 53 15:52:36 -226.081095 0.426136 BFGS: 54 15:52:37 -226.091911 0.439520 BFGS: 55 15:52:37 -226.103878 0.448446 BFGS: 56 15:52:37 -226.118230 0.451270 BFGS: 57 15:52:38 -226.136348 0.445453 BFGS: 58 15:52:38 -226.157311 0.429291 BFGS: 59 15:52:38 -226.176301 0.407990 BFGS: 60 15:52:38 -226.194358 0.383621 BFGS: 61 15:52:38 -226.211768 0.357220 BFGS: 62 15:52:39 -226.228575 0.329757 BFGS: 63 15:52:39 -226.244780 0.301812 BFGS: 64 15:52:40 -226.260408 0.273924 BFGS: 65 15:52:41 -226.275513 0.246369 BFGS: 66 15:52:41 -226.290177 0.219424 BFGS: 67 15:52:41 -226.304497 0.193284 BFGS: 68 15:52:41 -226.318570 0.186315 BFGS: 69 15:52:41 -226.332480 0.193284 BFGS: 70 15:52:41 -226.346293 0.198429 BFGS: 71 15:52:41 -226.360047 0.201647 BFGS: 72 15:52:41 -226.373754 0.202832 BFGS: 73 15:52:41 -226.387397 0.201861 BFGS: 74 15:52:41 -226.400925 0.198576 BFGS: 75 15:52:41 -226.414252 0.192763 BFGS: 76 15:52:41 -226.427245 0.184111 BFGS: 77 15:52:42 -226.439140 0.172762 BFGS: 78 15:52:42 -226.449237 0.159373 BFGS: 79 15:52:42 -226.457699 0.143958 BFGS: 80 15:52:42 -226.464623 0.126431 BFGS: 81 15:52:42 -226.470066 0.106547 BFGS: 82 15:52:42 -226.474054 0.083685 BFGS: 83 15:52:42 -226.476627 0.055857 BFGS: 84 15:52:42 -226.477717 0.046356 BFGS: 85 15:52:42 -226.479442 0.035427 BFGS: 86 15:52:43 -226.480146 0.036050 BFGS: 87 15:52:43 -226.481148 0.039489 BFGS: 88 15:52:44 -226.482820 0.043085 BFGS: 89 15:52:44 -226.485741 0.043847 BFGS: 90 15:52:45 -226.488830 0.053170 BFGS: 91 15:52:45 -226.490675 0.050329 BFGS: 92 15:52:46 -226.491396 0.040812 BFGS: 93 15:52:46 -226.491849 0.029232 BFGS: 94 15:52:47 -226.492298 0.014302 BFGS: 95 15:52:47 -226.492537 0.006160 BFGS: 96 15:52:48 -226.492589 0.003680 BFGS: 97 15:52:48 -226.492595 0.002238 BFGS: 98 15:52:48 -226.492596 0.002018 BFGS: 99 15:52:48 -226.492599 0.001423 BFGS: 100 15:52:49 -226.492601 0.001149 BFGS: 101 15:52:49 -226.492601 0.001018 BFGS: 102 15:52:49 -226.492601 0.000973 BFGS: 103 15:52:49 -226.492601 0.000955 BFGS: 104 15:52:49 -226.492601 0.000953 BFGS: 105 15:52:50 -226.492601 0.000952 BFGS: 106 15:52:50 -226.492601 0.000935 BFGS: 107 15:52:51 -226.492602 0.000878 BFGS: 108 15:52:52 -226.492602 0.000761 BFGS: 109 15:52:52 -226.492602 0.000812 BFGS: 110 15:52:52 -226.492603 0.000851 BFGS: 111 15:52:52 -226.492603 0.000808 BFGS: 112 15:52:52 -226.492603 0.000527 BFGS: 113 15:52:53 -226.492604 0.000496 BFGS: 114 15:52:53 -226.492604 0.000445 BFGS: 115 15:52:54 -226.492604 0.000328 BFGS: 116 15:52:54 -226.492604 0.000165 BFGS: 117 15:52:54 -226.492604 0.000062 BFGS: 118 15:52:55 -226.492604 0.000030 BFGS: 119 15:52:55 -226.492604 0.000024 BFGS: 120 15:52:55 -226.492604 0.000018 BFGS: 121 15:52:56 -226.492604 0.000011 BFGS: 122 15:52:56 -226.492604 0.000007 BFGS: 123 15:52:57 -226.492604 0.000005 BFGS: 124 15:52:57 -226.492604 0.000002 BFGS: 125 15:52:58 -226.492604 0.000000 BFGS: 126 15:52:59 -226.492604 0.000000 BFGS: 127 15:52:59 -226.492604 0.000000 BFGS: 128 15:53:00 -226.492604 0.000000 BFGS: 129 15:53:00 -226.492604 0.000000 BFGS: 130 15:53:00 -226.492604 0.000000 BFGS: 131 15:53:01 -226.492604 0.000000 BFGS: 132 15:53:01 -226.492604 0.000000 BFGS: 133 15:53:02 -226.492604 0.000000 BFGS: 134 15:53:02 -226.492604 0.000000 BFGS: 135 15:53:02 -226.492604 0.000000 BFGS: 136 15:53:03 -226.492604 0.000000 BFGS: 137 15:53:03 -226.492604 0.000000 Minimization converged after 137 steps. Maximum force component: 9.853814291674257e-09 eV/Angstrom Maximum stress component: 6.300836548388566e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.97191145e-36 3.36648008e-01 2.50000000e-01] [1.76068392e-35 6.63351992e-01 7.50000000e-01] [5.00000000e-01 8.36648008e-01 2.50000000e-01] [5.00000000e-01 1.63351992e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 1.46387724e-37] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 1.74487235e-37] [7.50000000e-01 7.50000000e-01 4.59190092e-38] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [0.00000000e+00 1.66666667e-01 1.25718462e-01] [0.00000000e+00 8.33333333e-01 6.25718462e-01] [1.59028273e-37 1.66666667e-01 3.74281538e-01] [9.85250708e-39 8.33333333e-01 8.74281538e-01] [5.00000000e-01 6.66666667e-01 1.25718462e-01] [5.00000000e-01 3.33333333e-01 6.25718462e-01] [5.00000000e-01 6.66666667e-01 3.74281538e-01] [5.00000000e-01 3.33333333e-01 8.74281538e-01] [7.45027989e-01 8.16759962e-02 2.50000000e-01] [2.54972011e-01 9.18324004e-01 7.50000000e-01] [2.54972011e-01 8.16759962e-02 2.50000000e-01] [7.45027989e-01 9.18324004e-01 7.50000000e-01] [2.45027989e-01 5.81675996e-01 2.50000000e-01] [7.54972011e-01 4.18324004e-01 7.50000000e-01] [7.54972011e-01 5.81675996e-01 2.50000000e-01] [2.45027989e-01 4.18324004e-01 7.50000000e-01] [6.22319652e-37 5.00000000e-01 9.32022017e-02] [6.93999230e-38 5.00000000e-01 5.93202202e-01] [3.30940062e-37 5.00000000e-01 4.06797798e-01] [0.00000000e+00 5.00000000e-01 9.06797798e-01] [5.00000000e-01 1.40791823e-11 9.32022017e-02] [5.00000000e-01 1.00000000e+00 5.93202202e-01] [5.00000000e-01 1.40791823e-11 4.06797798e-01] [5.00000000e-01 1.00000000e+00 9.06797798e-01] [2.85122456e-37 1.66666667e-01 8.43770237e-01] [0.00000000e+00 8.33333333e-01 3.43770237e-01] [3.35922407e-38 1.66666667e-01 6.56229763e-01] [7.24456385e-37 8.33333333e-01 1.56229763e-01] [5.00000000e-01 6.66666667e-01 8.43770237e-01] [5.00000000e-01 3.33333333e-01 3.43770237e-01] [5.00000000e-01 6.66666667e-01 6.56229763e-01] [5.00000000e-01 3.33333333e-01 1.56229763e-01]] cellpar = Cell([[4.812389685454674, 3.0180208866673845e-37, 0.0], [-4.235063707750524e-37, 8.335303440946959, 0.0], [0.0, 0.0, 15.67632067332295]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.00660013e-46 -9.85381429e-09 0.00000000e+00] [-5.00660013e-46 9.85381429e-09 0.00000000e+00] [ 5.00660013e-46 -9.85381429e-09 0.00000000e+00] [-5.00660013e-46 9.85381429e-09 7.24595890e-32] [-8.30441956e-31 -5.77915578e-32 0.00000000e+00] [ 5.33855543e-31 -4.10962189e-31 0.00000000e+00] [-3.55903695e-31 -1.54110821e-31 0.00000000e+00] [ 6.52490108e-31 -8.21924377e-31 0.00000000e+00] [ 5.93172826e-31 -4.10962189e-31 0.00000000e+00] [-1.00839380e-30 -1.54110821e-31 0.00000000e+00] [ 8.30441956e-31 -8.21924377e-31 0.00000000e+00] [-2.37269130e-31 -7.70554104e-32 0.00000000e+00] [-1.25440772e-46 2.46888115e-09 6.30276583e-09] [ 1.25440772e-46 -2.46888115e-09 6.30276583e-09] [-1.25440772e-46 2.46888115e-09 -6.30276583e-09] [ 1.25440772e-46 -2.46888115e-09 -6.30276583e-09] [-1.25440772e-46 2.46888115e-09 6.30276583e-09] [ 7.41466032e-33 -2.46888115e-09 6.30276583e-09] [-1.25440772e-46 2.46888115e-09 -6.30276583e-09] [-7.41466032e-33 -2.46888115e-09 -6.30276583e-09] [-3.57859487e-09 5.17672930e-09 0.00000000e+00] [ 3.57859487e-09 -5.17672930e-09 -4.83063926e-32] [ 3.57859487e-09 5.17672930e-09 0.00000000e+00] [-3.57859487e-09 -5.17672930e-09 0.00000000e+00] [-3.57859487e-09 5.17672930e-09 0.00000000e+00] [ 3.57859487e-09 -5.17672930e-09 4.83063926e-32] [ 3.57859487e-09 5.17672930e-09 0.00000000e+00] [-3.57859487e-09 -5.17672930e-09 9.66127853e-32] [-2.96586413e-32 -1.77990548e-10 -4.83335671e-10] [ 2.96586413e-32 1.77990548e-10 -4.83335671e-10] [ 9.04347771e-48 -1.77990548e-10 4.83335671e-10] [-9.04347771e-48 1.77990548e-10 4.83335671e-10] [-2.96586413e-32 -1.77990548e-10 -4.83335671e-10] [ 2.96586413e-32 1.77990548e-10 -4.83335671e-10] [ 9.04347771e-48 -1.77990548e-10 4.83335671e-10] [-9.04347771e-48 1.77990548e-10 4.83335671e-10] [ 2.96586413e-32 2.84252576e-09 -1.10007024e-09] [-5.93172826e-32 -2.84252576e-09 -1.10007024e-09] [-1.44425188e-46 2.84252576e-09 1.10007024e-09] [ 2.96586413e-32 -2.84252576e-09 1.10007024e-09] [ 2.96586413e-32 2.84252576e-09 -1.10007024e-09] [-5.93172826e-32 -2.84252576e-09 -1.10007024e-09] [-1.44425188e-46 2.84252576e-09 1.10007024e-09] [ 2.96586413e-32 -2.84252576e-09 1.10007024e-09]] stress = [-4.54745942e-11 -6.30083655e-11 -4.52068895e-11 0.00000000e+00 0.00000000e+00 -1.53641402e-34] energy per atom = -4.718595915101626 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC48_63_acdfg_2f, while relaxed is A2B_hP24_194_fgh_ef. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.