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 16:05:15 141.202000 25.408441 BFGS: 1 16:05:15 137.431626 24.864713 BFGS: 2 16:05:16 133.742136 24.329981 BFGS: 3 16:05:16 130.132187 23.804152 BFGS: 4 16:05:16 126.600450 23.287132 BFGS: 5 16:05:17 123.145612 22.778827 BFGS: 6 16:05:17 119.766371 22.279140 BFGS: 7 16:05:17 116.461444 21.787978 BFGS: 8 16:05:17 113.229557 21.305244 BFGS: 9 16:05:17 110.069454 20.830843 BFGS: 10 16:05:17 106.979892 20.364678 BFGS: 11 16:05:17 103.959643 19.906654 BFGS: 12 16:05:17 101.007493 19.456675 BFGS: 13 16:05:18 98.122243 19.014643 BFGS: 14 16:05:18 95.302708 18.580463 BFGS: 15 16:05:18 92.547717 18.154038 BFGS: 16 16:05:19 89.856113 17.735273 BFGS: 17 16:05:19 87.226757 17.324072 BFGS: 18 16:05:19 84.658519 16.920338 BFGS: 19 16:05:20 82.150286 16.523977 BFGS: 20 16:05:20 79.700962 16.134893 BFGS: 21 16:05:20 77.309459 15.752991 BFGS: 22 16:05:20 74.974710 15.378176 BFGS: 23 16:05:20 72.695657 15.010355 BFGS: 24 16:05:20 70.471259 14.649432 BFGS: 25 16:05:21 68.300487 14.295315 BFGS: 26 16:05:21 66.182328 13.947911 BFGS: 27 16:05:21 64.115783 13.607126 BFGS: 28 16:05:21 62.099864 13.272870 BFGS: 29 16:05:22 60.133600 12.945049 BFGS: 30 16:05:22 58.216032 12.623574 BFGS: 31 16:05:22 56.346215 12.308352 BFGS: 32 16:05:23 54.523218 11.999296 BFGS: 33 16:05:23 52.746123 11.696315 BFGS: 34 16:05:23 51.014025 11.399320 BFGS: 35 16:05:23 49.326032 11.108223 BFGS: 36 16:05:24 47.681267 10.822937 BFGS: 37 16:05:24 46.078865 10.543375 BFGS: 38 16:05:24 44.517973 10.269452 BFGS: 39 16:05:25 42.997752 10.001080 BFGS: 40 16:05:25 41.517375 9.738176 BFGS: 41 16:05:25 40.076030 9.480656 BFGS: 42 16:05:25 38.672913 9.228435 BFGS: 43 16:05:26 37.307238 8.981433 BFGS: 44 16:05:26 35.978227 8.739566 BFGS: 45 16:05:26 34.685115 8.502754 BFGS: 46 16:05:26 33.427152 8.270917 BFGS: 47 16:05:27 32.203596 8.043974 BFGS: 48 16:05:27 31.013719 7.821847 BFGS: 49 16:05:27 29.856804 7.604458 BFGS: 50 16:05:27 28.732148 7.391730 BFGS: 51 16:05:28 27.639056 7.183586 BFGS: 52 16:05:28 26.576847 6.979951 BFGS: 53 16:05:28 25.544849 6.780750 BFGS: 54 16:05:28 24.542404 6.585908 BFGS: 55 16:05:28 23.568863 6.395353 BFGS: 56 16:05:28 22.623588 6.209011 BFGS: 57 16:05:29 21.705952 6.026813 BFGS: 58 16:05:29 20.815340 5.848685 BFGS: 59 16:05:29 19.951147 5.674560 BFGS: 60 16:05:29 19.112776 5.504367 BFGS: 61 16:05:29 18.299643 5.338037 BFGS: 62 16:05:30 17.511175 5.175505 BFGS: 63 16:05:30 16.746806 5.016702 BFGS: 64 16:05:30 16.005981 4.861562 BFGS: 65 16:05:30 15.288157 4.710022 BFGS: 66 16:05:30 14.592798 4.562015 BFGS: 67 16:05:30 13.919379 4.417480 BFGS: 68 16:05:31 13.267384 4.276352 BFGS: 69 16:05:31 12.636306 4.138571 BFGS: 70 16:05:31 12.025648 4.004074 BFGS: 71 16:05:31 11.434922 3.872803 BFGS: 72 16:05:31 10.863649 3.744696 BFGS: 73 16:05:32 10.311358 3.619697 BFGS: 74 16:05:32 9.777588 3.497745 BFGS: 75 16:05:32 9.261885 3.378785 BFGS: 76 16:05:32 8.763805 3.262761 BFGS: 77 16:05:32 8.282913 3.149615 BFGS: 78 16:05:32 7.818780 3.039294 BFGS: 79 16:05:33 7.370986 2.931744 BFGS: 80 16:05:33 6.939120 2.826911 BFGS: 81 16:05:33 6.522779 2.724743 BFGS: 82 16:05:33 6.121567 2.625187 BFGS: 83 16:05:33 5.735095 2.528194 BFGS: 84 16:05:33 5.362983 2.433712 BFGS: 85 16:05:33 5.004859 2.341691 BFGS: 86 16:05:33 4.660355 2.252085 BFGS: 87 16:05:33 4.329115 2.164843 BFGS: 88 16:05:33 4.010787 2.079918 BFGS: 89 16:05:33 3.705026 1.997265 BFGS: 90 16:05:33 3.411496 1.916836 BFGS: 91 16:05:33 3.129866 1.838588 BFGS: 92 16:05:33 2.859813 1.762474 BFGS: 93 16:05:33 2.601019 1.688452 BFGS: 94 16:05:34 2.353175 1.616478 BFGS: 95 16:05:34 2.115976 1.546509 BFGS: 96 16:05:34 1.889124 1.478503 BFGS: 97 16:05:34 1.672329 1.412421 BFGS: 98 16:05:34 1.465304 1.348220 BFGS: 99 16:05:34 1.267771 1.285861 BFGS: 100 16:05:34 1.079455 1.225305 BFGS: 101 16:05:34 0.900091 1.166513 BFGS: 102 16:05:34 0.729415 1.109447 BFGS: 103 16:05:34 0.567172 1.054070 BFGS: 104 16:05:34 0.413112 1.000345 BFGS: 105 16:05:35 0.266988 0.948236 BFGS: 106 16:05:35 0.128562 0.897708 BFGS: 107 16:05:35 -0.002402 0.848725 BFGS: 108 16:05:35 -0.126131 0.801253 BFGS: 109 16:05:35 -0.242851 0.755258 BFGS: 110 16:05:35 -0.352781 0.710708 BFGS: 111 16:05:35 -0.456134 0.667569 BFGS: 112 16:05:35 -0.553121 0.625810 BFGS: 113 16:05:35 -0.643945 0.585399 BFGS: 114 16:05:35 -0.728806 0.546305 BFGS: 115 16:05:36 -0.807900 0.508498 BFGS: 116 16:05:36 -0.881418 0.471947 BFGS: 117 16:05:36 -0.949546 0.436625 BFGS: 118 16:05:36 -1.012466 0.402501 BFGS: 119 16:05:36 -1.070355 0.369547 BFGS: 120 16:05:36 -1.123387 0.337736 BFGS: 121 16:05:36 -1.171731 0.307041 BFGS: 122 16:05:36 -1.215554 0.277434 BFGS: 123 16:05:36 -1.255015 0.248889 BFGS: 124 16:05:36 -1.290272 0.221381 BFGS: 125 16:05:37 -1.321480 0.194884 BFGS: 126 16:05:37 -1.348787 0.169374 BFGS: 127 16:05:37 -1.372340 0.144825 BFGS: 128 16:05:37 -1.392281 0.121214 BFGS: 129 16:05:37 -1.408750 0.098518 BFGS: 130 16:05:37 -1.421881 0.076713 BFGS: 131 16:05:37 -1.431807 0.055777 BFGS: 132 16:05:37 -1.438656 0.035688 BFGS: 133 16:05:37 -1.442555 0.016424 BFGS: 134 16:05:37 -1.443639 0.000635 BFGS: 135 16:05:37 -1.443641 0.000012 BFGS: 136 16:05:37 -1.443641 0.000000 Minimization converged after 136 steps. Maximum force component: 9.556781377576732e-31 eV/Angstrom Maximum stress component: 6.452041684629763e-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([[6.841219566796297, -1.9633800775084314e-32, -8.810317476289614e-33], [-7.803185326035093e-33, 6.841219566796297, -5.766340033978743e-18], [8.815126424174496e-33, -5.766340033978756e-18, 6.841219566796297]]) forces = [[ 8.43245416e-32 -1.65135561e-31 -2.24865444e-31] [ 8.74867119e-31 1.68649083e-31 -8.43245416e-32] [ 4.49730888e-31 8.43245416e-31 4.77839069e-31] [ 5.62163610e-32 8.99461777e-31 3.33784644e-31] [ 5.62163610e-31 -5.55136565e-31 1.93243741e-31] [ 2.38919534e-31 -9.55678138e-31 3.86487482e-32] [-4.21622708e-31 -5.62163610e-32 9.27569957e-31] [-3.16217031e-32 -1.68649083e-31 -3.33784644e-31] [ 4.18109185e-31 -1.68649083e-31 2.81081805e-31] [ 3.93514527e-31 7.02704513e-32 6.25407017e-31] [ 4.81352591e-31 2.24865444e-31 -5.34055430e-31] [ 2.23108683e-31 7.95812861e-31 -6.70776243e-49] [ 5.62163610e-32 7.02704513e-33 -2.95135895e-31] [ 5.30541907e-31 -5.27028385e-32 -5.62163610e-32] [ 1.19459767e-31 2.24865444e-31 3.75946914e-31] [ 8.43245416e-32 7.02704513e-32 -3.09189986e-31]] stress = [-6.45204168e-10 -6.45204168e-10 -6.45204168e-10 4.73096414e-31 1.09734240e-35 -9.21314628e-54] energy per atom = -0.09022756081421623 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0