element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 17:41:46 -117.211583 2.3725 BFGS: 1 17:41:47 -118.351712 1.6029 BFGS: 2 17:41:47 -118.676694 0.9048 BFGS: 3 17:41:47 -118.820996 0.7598 BFGS: 4 17:41:47 -118.848785 0.7476 BFGS: 5 17:41:48 -118.953822 0.7155 BFGS: 6 17:41:48 -119.055387 0.6867 BFGS: 7 17:41:48 -119.155920 0.6586 BFGS: 8 17:41:49 -119.255587 0.6299 BFGS: 9 17:41:49 -119.353895 0.5993 BFGS: 10 17:41:49 -119.450020 0.5659 BFGS: 11 17:41:50 -119.542941 0.5649 BFGS: 12 17:41:50 -119.631528 0.5569 BFGS: 13 17:41:50 -119.714589 0.5349 BFGS: 14 17:41:50 -119.792156 0.4983 BFGS: 15 17:41:51 -119.863383 0.4566 BFGS: 16 17:41:51 -119.927584 0.4090 BFGS: 17 17:41:52 -119.984034 0.3546 BFGS: 18 17:41:52 -120.031946 0.2927 BFGS: 19 17:41:52 -120.070560 0.2241 BFGS: 20 17:41:53 -120.099334 0.1511 BFGS: 21 17:41:53 -120.118145 0.0797 BFGS: 22 17:41:53 -120.127418 0.0304 BFGS: 23 17:41:54 -120.128808 0.0176 BFGS: 24 17:41:54 -120.128840 0.0134 BFGS: 25 17:41:54 -120.128857 0.0047 BFGS: 26 17:41:55 -120.128859 0.0007 BFGS: 27 17:41:55 -120.128859 0.0000 BFGS: 28 17:41:55 -120.128859 0.0000 BFGS: 29 17:41:56 -120.128859 0.0000 BFGS: 30 17:41:56 -120.128859 0.0000 Minimization converged after 30 steps. Maximum force component: 1.7378953120382801e-09 eV/Angstrom Maximum stress component: 1.0397229465362701e-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 = [[0.17256322 0.17256322 0.17256322] [0.82743678 0.82743678 0.17256322] [0.82743678 0.17256322 0.82743678] [0.17256322 0.82743678 0.82743678] [0.17256322 0.17256322 0.82743678] [0.82743678 0.82743678 0.82743678] [0.17256322 0.82743678 0.17256322] [0.82743678 0.17256322 0.17256322] [0.67256322 0.67256322 0.67256322] [0.32743678 0.32743678 0.67256322] [0.32743678 0.67256322 0.32743678] [0.67256322 0.32743678 0.32743678] [0.67256322 0.67256322 0.32743678] [0.32743678 0.32743678 0.32743678] [0.67256322 0.32743678 0.67256322] [0.32743678 0.67256322 0.67256322]] cellpar = Cell([[4.582719876025662, 8.817836716088527e-33, -2.3063580499978422e-32], [2.5421319231510895e-32, 4.582719876025662, 1.23924653499761e-17], [2.3035427403383427e-32, 1.239246534997606e-17, 4.582719876025662]]) forces = [[ 1.73789531e-09 1.73789531e-09 1.73789531e-09] [-1.73789531e-09 -1.73789531e-09 1.73789531e-09] [-1.73789531e-09 1.73789531e-09 -1.73789531e-09] [ 1.73789531e-09 -1.73789531e-09 -1.73789531e-09] [ 1.73789531e-09 1.73789531e-09 -1.73789531e-09] [-1.73789531e-09 -1.73789531e-09 -1.73789531e-09] [ 1.73789531e-09 -1.73789531e-09 1.73789531e-09] [-1.73789531e-09 1.73789531e-09 1.73789531e-09] [ 1.73789531e-09 1.73789531e-09 1.73789531e-09] [-1.73789531e-09 -1.73789531e-09 1.73789531e-09] [-1.73789531e-09 1.73789531e-09 -1.73789531e-09] [ 1.73789531e-09 -1.73789531e-09 -1.73789531e-09] [ 1.73789531e-09 1.73789531e-09 -1.73789531e-09] [-1.73789531e-09 -1.73789531e-09 -1.73789531e-09] [ 1.73789531e-09 -1.73789531e-09 1.73789531e-09] [-1.73789531e-09 1.73789531e-09 1.73789531e-09]] stress = [1.03972295e-10 1.03972295e-10 1.03972295e-10 1.28373504e-29 1.56510172e-33 4.57244913e-51] energy per atom = -0.19432842395165384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0