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_001 ==== 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 10:42:31 141.202000 25.408441 BFGS: 1 10:42:31 137.431626 24.864713 BFGS: 2 10:42:31 133.742136 24.329981 BFGS: 3 10:42:31 130.132187 23.804152 BFGS: 4 10:42:32 126.600450 23.287132 BFGS: 5 10:42:32 123.145612 22.778827 BFGS: 6 10:42:32 119.766371 22.279140 BFGS: 7 10:42:32 116.461444 21.787978 BFGS: 8 10:42:32 113.229557 21.305244 BFGS: 9 10:42:32 110.069454 20.830843 BFGS: 10 10:42:32 106.979892 20.364678 BFGS: 11 10:42:32 103.959643 19.906654 BFGS: 12 10:42:32 101.007493 19.456675 BFGS: 13 10:42:32 98.122243 19.014643 BFGS: 14 10:42:32 95.302708 18.580463 BFGS: 15 10:42:32 92.547717 18.154038 BFGS: 16 10:42:32 89.856113 17.735273 BFGS: 17 10:42:32 87.226757 17.324072 BFGS: 18 10:42:32 84.658519 16.920338 BFGS: 19 10:42:32 82.150286 16.523977 BFGS: 20 10:42:32 79.700962 16.134893 BFGS: 21 10:42:32 77.309459 15.752991 BFGS: 22 10:42:32 74.974710 15.378176 BFGS: 23 10:42:32 72.695657 15.010355 BFGS: 24 10:42:32 70.471259 14.649432 BFGS: 25 10:42:32 68.300487 14.295315 BFGS: 26 10:42:32 66.182328 13.947911 BFGS: 27 10:42:32 64.115783 13.607126 BFGS: 28 10:42:33 62.099864 13.272870 BFGS: 29 10:42:33 60.133600 12.945049 BFGS: 30 10:42:33 58.216032 12.623574 BFGS: 31 10:42:33 56.346215 12.308352 BFGS: 32 10:42:33 54.523218 11.999296 BFGS: 33 10:42:33 52.746123 11.696315 BFGS: 34 10:42:33 51.014025 11.399320 BFGS: 35 10:42:33 49.326032 11.108223 BFGS: 36 10:42:33 47.681267 10.822937 BFGS: 37 10:42:33 46.078865 10.543375 BFGS: 38 10:42:33 44.517973 10.269452 BFGS: 39 10:42:33 42.997752 10.001080 BFGS: 40 10:42:33 41.517375 9.738176 BFGS: 41 10:42:33 40.076030 9.480656 BFGS: 42 10:42:33 38.672913 9.228435 BFGS: 43 10:42:33 37.307238 8.981433 BFGS: 44 10:42:33 35.978227 8.739566 BFGS: 45 10:42:33 34.685115 8.502754 BFGS: 46 10:42:33 33.427152 8.270917 BFGS: 47 10:42:33 32.203596 8.043974 BFGS: 48 10:42:34 31.013719 7.821847 BFGS: 49 10:42:34 29.856804 7.604458 BFGS: 50 10:42:34 28.732148 7.391730 BFGS: 51 10:42:34 27.639056 7.183586 BFGS: 52 10:42:34 26.576847 6.979951 BFGS: 53 10:42:34 25.544849 6.780750 BFGS: 54 10:42:34 24.542404 6.585908 BFGS: 55 10:42:34 23.568863 6.395353 BFGS: 56 10:42:34 22.623588 6.209011 BFGS: 57 10:42:34 21.705952 6.026813 BFGS: 58 10:42:34 20.815340 5.848685 BFGS: 59 10:42:34 19.951147 5.674560 BFGS: 60 10:42:34 19.112776 5.504367 BFGS: 61 10:42:34 18.299643 5.338037 BFGS: 62 10:42:34 17.511175 5.175505 BFGS: 63 10:42:34 16.746806 5.016702 BFGS: 64 10:42:34 16.005981 4.861562 BFGS: 65 10:42:34 15.288157 4.710022 BFGS: 66 10:42:35 14.592798 4.562015 BFGS: 67 10:42:35 13.919379 4.417480 BFGS: 68 10:42:35 13.267384 4.276352 BFGS: 69 10:42:35 12.636306 4.138571 BFGS: 70 10:42:35 12.025648 4.004074 BFGS: 71 10:42:35 11.434922 3.872803 BFGS: 72 10:42:35 10.863649 3.744696 BFGS: 73 10:42:35 10.311358 3.619697 BFGS: 74 10:42:35 9.777588 3.497745 BFGS: 75 10:42:35 9.261885 3.378785 BFGS: 76 10:42:35 8.763805 3.262761 BFGS: 77 10:42:35 8.282913 3.149615 BFGS: 78 10:42:35 7.818780 3.039294 BFGS: 79 10:42:35 7.370986 2.931744 BFGS: 80 10:42:35 6.939120 2.826911 BFGS: 81 10:42:36 6.522779 2.724743 BFGS: 82 10:42:36 6.121567 2.625187 BFGS: 83 10:42:36 5.735095 2.528194 BFGS: 84 10:42:36 5.362983 2.433712 BFGS: 85 10:42:36 5.004859 2.341691 BFGS: 86 10:42:36 4.660355 2.252085 BFGS: 87 10:42:36 4.329115 2.164843 BFGS: 88 10:42:36 4.010787 2.079918 BFGS: 89 10:42:36 3.705026 1.997265 BFGS: 90 10:42:36 3.411496 1.916836 BFGS: 91 10:42:36 3.129866 1.838588 BFGS: 92 10:42:36 2.859813 1.762474 BFGS: 93 10:42:36 2.601019 1.688452 BFGS: 94 10:42:36 2.353175 1.616478 BFGS: 95 10:42:36 2.115976 1.546509 BFGS: 96 10:42:36 1.889124 1.478503 BFGS: 97 10:42:36 1.672329 1.412421 BFGS: 98 10:42:36 1.465304 1.348220 BFGS: 99 10:42:37 1.267771 1.285861 BFGS: 100 10:42:37 1.079455 1.225305 BFGS: 101 10:42:37 0.900091 1.166513 BFGS: 102 10:42:37 0.729415 1.109447 BFGS: 103 10:42:37 0.567172 1.054070 BFGS: 104 10:42:37 0.413112 1.000345 BFGS: 105 10:42:37 0.266988 0.948236 BFGS: 106 10:42:37 0.128562 0.897708 BFGS: 107 10:42:37 -0.002402 0.848725 BFGS: 108 10:42:37 -0.126131 0.801253 BFGS: 109 10:42:37 -0.242851 0.755258 BFGS: 110 10:42:37 -0.352781 0.710708 BFGS: 111 10:42:37 -0.456134 0.667569 BFGS: 112 10:42:37 -0.553121 0.625810 BFGS: 113 10:42:37 -0.643945 0.585399 BFGS: 114 10:42:37 -0.728806 0.546305 BFGS: 115 10:42:37 -0.807900 0.508498 BFGS: 116 10:42:37 -0.881418 0.471947 BFGS: 117 10:42:37 -0.949546 0.436625 BFGS: 118 10:42:37 -1.012466 0.402501 BFGS: 119 10:42:37 -1.070355 0.369547 BFGS: 120 10:42:37 -1.123387 0.337736 BFGS: 121 10:42:38 -1.171731 0.307041 BFGS: 122 10:42:38 -1.215554 0.277434 BFGS: 123 10:42:38 -1.255015 0.248889 BFGS: 124 10:42:38 -1.290272 0.221381 BFGS: 125 10:42:38 -1.321480 0.194884 BFGS: 126 10:42:38 -1.348787 0.169374 BFGS: 127 10:42:38 -1.372340 0.144825 BFGS: 128 10:42:38 -1.392281 0.121214 BFGS: 129 10:42:38 -1.408750 0.098518 BFGS: 130 10:42:38 -1.421881 0.076713 BFGS: 131 10:42:38 -1.431807 0.055777 BFGS: 132 10:42:38 -1.438656 0.035688 BFGS: 133 10:42:38 -1.442555 0.016424 BFGS: 134 10:42:38 -1.443639 0.000635 BFGS: 135 10:42:38 -1.443641 0.000012 BFGS: 136 10:42:38 -1.443641 0.000000 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