element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 16:42:23 141.202000 25.4084 BFGS: 1 16:42:23 137.431626 24.8647 BFGS: 2 16:42:23 133.742136 24.3300 BFGS: 3 16:42:23 130.132187 23.8042 BFGS: 4 16:42:23 126.600450 23.2871 BFGS: 5 16:42:23 123.145612 22.7788 BFGS: 6 16:42:23 119.766371 22.2791 BFGS: 7 16:42:23 116.461444 21.7880 BFGS: 8 16:42:23 113.229557 21.3052 BFGS: 9 16:42:23 110.069454 20.8308 BFGS: 10 16:42:23 106.979892 20.3647 BFGS: 11 16:42:23 103.959643 19.9067 BFGS: 12 16:42:23 101.007493 19.4567 BFGS: 13 16:42:23 98.122243 19.0146 BFGS: 14 16:42:23 95.302708 18.5805 BFGS: 15 16:42:23 92.547717 18.1540 BFGS: 16 16:42:24 89.856113 17.7353 BFGS: 17 16:42:24 87.226757 17.3241 BFGS: 18 16:42:24 84.658519 16.9203 BFGS: 19 16:42:24 82.150286 16.5240 BFGS: 20 16:42:24 79.700962 16.1349 BFGS: 21 16:42:24 77.309459 15.7530 BFGS: 22 16:42:24 74.974710 15.3782 BFGS: 23 16:42:24 72.695657 15.0104 BFGS: 24 16:42:24 70.471259 14.6494 BFGS: 25 16:42:24 68.300487 14.2953 BFGS: 26 16:42:24 66.182328 13.9479 BFGS: 27 16:42:24 64.115783 13.6071 BFGS: 28 16:42:24 62.099864 13.2729 BFGS: 29 16:42:24 60.133600 12.9450 BFGS: 30 16:42:24 58.216032 12.6236 BFGS: 31 16:42:24 56.346215 12.3084 BFGS: 32 16:42:24 54.523218 11.9993 BFGS: 33 16:42:24 52.746123 11.6963 BFGS: 34 16:42:24 51.014025 11.3993 BFGS: 35 16:42:24 49.326032 11.1082 BFGS: 36 16:42:24 47.681267 10.8229 BFGS: 37 16:42:24 46.078865 10.5434 BFGS: 38 16:42:24 44.517973 10.2695 BFGS: 39 16:42:24 42.997752 10.0011 BFGS: 40 16:42:24 41.517375 9.7382 BFGS: 41 16:42:24 40.076030 9.4807 BFGS: 42 16:42:24 38.672913 9.2284 BFGS: 43 16:42:24 37.307238 8.9814 BFGS: 44 16:42:24 35.978227 8.7396 BFGS: 45 16:42:24 34.685115 8.5028 BFGS: 46 16:42:24 33.427152 8.2709 BFGS: 47 16:42:24 32.203596 8.0440 BFGS: 48 16:42:24 31.013719 7.8218 BFGS: 49 16:42:24 29.856804 7.6045 BFGS: 50 16:42:24 28.732148 7.3917 BFGS: 51 16:42:24 27.639056 7.1836 BFGS: 52 16:42:24 26.576847 6.9800 BFGS: 53 16:42:24 25.544849 6.7807 BFGS: 54 16:42:24 24.542404 6.5859 BFGS: 55 16:42:24 23.568863 6.3954 BFGS: 56 16:42:25 22.623588 6.2090 BFGS: 57 16:42:25 21.705952 6.0268 BFGS: 58 16:42:25 20.815340 5.8487 BFGS: 59 16:42:25 19.951147 5.6746 BFGS: 60 16:42:25 19.112776 5.5044 BFGS: 61 16:42:25 18.299643 5.3380 BFGS: 62 16:42:25 17.511175 5.1755 BFGS: 63 16:42:25 16.746806 5.0167 BFGS: 64 16:42:25 16.005981 4.8616 BFGS: 65 16:42:25 15.288157 4.7100 BFGS: 66 16:42:25 14.592798 4.5620 BFGS: 67 16:42:25 13.919379 4.4175 BFGS: 68 16:42:25 13.267384 4.2764 BFGS: 69 16:42:25 12.636306 4.1386 BFGS: 70 16:42:25 12.025648 4.0041 BFGS: 71 16:42:25 11.434922 3.8728 BFGS: 72 16:42:25 10.863649 3.7447 BFGS: 73 16:42:25 10.311358 3.6197 BFGS: 74 16:42:25 9.777588 3.4977 BFGS: 75 16:42:25 9.261885 3.3788 BFGS: 76 16:42:25 8.763805 3.2628 BFGS: 77 16:42:25 8.282913 3.1496 BFGS: 78 16:42:25 7.818780 3.0393 BFGS: 79 16:42:25 7.370986 2.9317 BFGS: 80 16:42:25 6.939120 2.8269 BFGS: 81 16:42:25 6.522779 2.7247 BFGS: 82 16:42:25 6.121567 2.6252 BFGS: 83 16:42:25 5.735095 2.5282 BFGS: 84 16:42:25 5.362983 2.4337 BFGS: 85 16:42:25 5.004859 2.3417 BFGS: 86 16:42:25 4.660355 2.2521 BFGS: 87 16:42:25 4.329115 2.1648 BFGS: 88 16:42:25 4.010787 2.0799 BFGS: 89 16:42:25 3.705026 1.9973 BFGS: 90 16:42:25 3.411496 1.9168 BFGS: 91 16:42:25 3.129866 1.8386 BFGS: 92 16:42:25 2.859813 1.7625 BFGS: 93 16:42:25 2.601019 1.6885 BFGS: 94 16:42:25 2.353175 1.6165 BFGS: 95 16:42:25 2.115976 1.5465 BFGS: 96 16:42:25 1.889124 1.4785 BFGS: 97 16:42:25 1.672329 1.4124 BFGS: 98 16:42:25 1.465304 1.3482 BFGS: 99 16:42:26 1.267771 1.2859 BFGS: 100 16:42:26 1.079455 1.2253 BFGS: 101 16:42:26 0.900091 1.1665 BFGS: 102 16:42:26 0.729415 1.1094 BFGS: 103 16:42:26 0.567172 1.0541 BFGS: 104 16:42:26 0.413112 1.0003 BFGS: 105 16:42:26 0.266988 0.9482 BFGS: 106 16:42:26 0.128562 0.8977 BFGS: 107 16:42:26 -0.002402 0.8487 BFGS: 108 16:42:26 -0.126131 0.8013 BFGS: 109 16:42:26 -0.242851 0.7553 BFGS: 110 16:42:26 -0.352781 0.7107 BFGS: 111 16:42:26 -0.456134 0.6676 BFGS: 112 16:42:26 -0.553121 0.6258 BFGS: 113 16:42:26 -0.643945 0.5854 BFGS: 114 16:42:26 -0.728806 0.5463 BFGS: 115 16:42:26 -0.807900 0.5085 BFGS: 116 16:42:26 -0.881418 0.4719 BFGS: 117 16:42:26 -0.949546 0.4366 BFGS: 118 16:42:26 -1.012466 0.4025 BFGS: 119 16:42:26 -1.070355 0.3695 BFGS: 120 16:42:26 -1.123387 0.3377 BFGS: 121 16:42:26 -1.171731 0.3070 BFGS: 122 16:42:26 -1.215554 0.2774 BFGS: 123 16:42:26 -1.255015 0.2489 BFGS: 124 16:42:26 -1.290272 0.2214 BFGS: 125 16:42:26 -1.321480 0.1949 BFGS: 126 16:42:26 -1.348787 0.1694 BFGS: 127 16:42:27 -1.372340 0.1448 BFGS: 128 16:42:27 -1.392281 0.1212 BFGS: 129 16:42:27 -1.408750 0.0985 BFGS: 130 16:42:27 -1.421881 0.0767 BFGS: 131 16:42:27 -1.431807 0.0558 BFGS: 132 16:42:27 -1.438656 0.0357 BFGS: 133 16:42:27 -1.442555 0.0164 BFGS: 134 16:42:27 -1.443639 0.0006 BFGS: 135 16:42:27 -1.443641 0.0000 BFGS: 136 16:42:27 -1.443641 0.0000 Minimization converged after 136 steps. Maximum force component: 5.3844733313001245e-31 eV/Angstrom Maximum stress component: 6.452043548959624e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[6.841219566796295, -2.2006069485017777e-33, -3.49171259109772e-34], [-6.024003438004389e-33, 6.841219566796295, -5.828418893529931e-18], [9.013811000578735e-34, -5.8284188935299116e-18, 6.841219566796295]]) forces = [[-2.67027715e-31 4.91893159e-32 -9.83786318e-32] [-2.45946580e-32 -1.40540903e-32 3.09189986e-31] [-4.56757933e-32 -1.22973290e-32 5.27028385e-32] [-8.43245416e-32 2.10811354e-31 1.87973457e-31] [-7.02704513e-32 2.10811354e-32 -9.13515867e-32] [-3.19401161e-31 3.16217031e-32 7.90542577e-32] [ 1.68649083e-31 -1.05405677e-32 -4.42703843e-31] [-3.09189986e-31 -4.21622708e-32 -2.81081805e-32] [-8.78380641e-32 8.43245416e-32 -1.54594993e-31] [ 2.81081805e-31 -1.41419283e-31 -1.24730051e-31] [-7.02704513e-32 -3.25000837e-31 4.11082140e-31] [ 5.38447333e-31 4.56757933e-32 1.89730219e-31] [-3.09189986e-31 4.56757933e-32 -5.62163610e-32] [ 2.67027715e-31 -9.83786318e-32 -1.12432722e-31] [ 4.21622708e-32 -2.24865444e-31 -3.81217198e-31] [-2.75811521e-31 -1.40540903e-32 3.51352257e-32]] stress = [-6.45204355e-10 -6.45204355e-10 -6.45204355e-10 -2.33695471e-26 -1.09734240e-35 -3.60045334e-52] energy per atom = -0.09022756081421787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0