element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:21:59 -124.241738 1.990853 BFGS: 1 16:21:59 -124.601224 1.311970 BFGS: 2 16:22:00 -124.867882 1.100109 BFGS: 3 16:22:01 -124.936102 0.989771 BFGS: 4 16:22:01 -125.044187 0.778423 BFGS: 5 16:22:02 -125.113314 0.584297 BFGS: 6 16:22:03 -125.154677 0.407119 BFGS: 7 16:22:04 -125.177321 0.250714 BFGS: 8 16:22:05 -125.189434 0.194263 BFGS: 9 16:22:05 -125.204932 0.181527 BFGS: 10 16:22:06 -125.217711 0.174011 BFGS: 11 16:22:06 -125.222879 0.171326 BFGS: 12 16:22:07 -125.225009 0.145157 BFGS: 13 16:22:08 -125.226242 0.126015 BFGS: 14 16:22:08 -125.228007 0.106827 BFGS: 15 16:22:09 -125.230420 0.126771 BFGS: 16 16:22:10 -125.233398 0.154230 BFGS: 17 16:22:10 -125.236466 0.132482 BFGS: 18 16:22:11 -125.238861 0.078794 BFGS: 19 16:22:12 -125.240073 0.049037 BFGS: 20 16:22:13 -125.240582 0.040192 BFGS: 21 16:22:13 -125.240824 0.026627 BFGS: 22 16:22:14 -125.240975 0.019713 BFGS: 23 16:22:14 -125.241051 0.018338 BFGS: 24 16:22:15 -125.241089 0.017694 BFGS: 25 16:22:16 -125.241125 0.019023 BFGS: 26 16:22:16 -125.241184 0.019485 BFGS: 27 16:22:17 -125.241279 0.024187 BFGS: 28 16:22:17 -125.241409 0.026810 BFGS: 29 16:22:18 -125.241541 0.024147 BFGS: 30 16:22:19 -125.241631 0.018093 BFGS: 31 16:22:19 -125.241673 0.008683 BFGS: 32 16:22:20 -125.241688 0.005899 BFGS: 33 16:22:20 -125.241692 0.003347 BFGS: 34 16:22:21 -125.241693 0.003646 BFGS: 35 16:22:21 -125.241694 0.003628 BFGS: 36 16:22:22 -125.241695 0.003383 BFGS: 37 16:22:23 -125.241697 0.002843 BFGS: 38 16:22:23 -125.241700 0.003502 BFGS: 39 16:22:24 -125.241704 0.004555 BFGS: 40 16:22:24 -125.241708 0.004135 BFGS: 41 16:22:25 -125.241710 0.002403 BFGS: 42 16:22:26 -125.241711 0.001267 BFGS: 43 16:22:26 -125.241711 0.000389 BFGS: 44 16:22:27 -125.241711 0.000084 BFGS: 45 16:22:28 -125.241711 0.000016 BFGS: 46 16:22:29 -125.241711 0.000005 BFGS: 47 16:22:29 -125.241711 0.000002 BFGS: 48 16:22:30 -125.241711 0.000001 BFGS: 49 16:22:31 -125.241711 0.000000 BFGS: 50 16:22:31 -125.241711 0.000000 BFGS: 51 16:22:32 -125.241711 0.000000 BFGS: 52 16:22:33 -125.241711 0.000000 Minimization converged after 52 steps. Maximum force component: 4.784302779545131e-09 eV/Angstrom Maximum stress component: 4.507841382614595e-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 = [[0.04945444 0. 0.12087523] [0.95054556 0. 0.87912477] [0.54945444 0.5 0.12087523] [0.45054556 0.5 0.87912477] [0.55106623 0. 0.34711792] [0.44893377 0. 0.65288208] [0.05106623 0.5 0.34711792] [0.94893377 0.5 0.65288208] [0.21600017 0. 0.9359163 ] [0.78399983 0. 0.0640837 ] [0.71600017 0.5 0.9359163 ] [0.28399983 0.5 0.0640837 ] [0.7320648 0. 0.42200259] [0.2679352 0. 0.57799741] [0.2320648 0.5 0.42200259] [0.7679352 0.5 0.57799741]] cellpar = Cell([[8.996214894286318, -1.1434445384843922e-20, 0.11079255008830875], [-1.5983423930024108e-20, 2.5101324518093757, -1.5955861385361244e-18], [0.5466615440442465, -2.6221116574510194e-18, 4.02352965762785]]) forces = [[ 7.23108304e-10 1.68002392e-27 -2.56661409e-09] [-7.23108304e-10 -1.68004713e-27 2.56661409e-09] [ 7.23108304e-10 1.67996204e-27 -2.56661409e-09] [-7.23108304e-10 -1.68002392e-27 2.56661409e-09] [-2.47726231e-09 1.64457599e-27 -2.54604714e-09] [ 2.47726231e-09 -1.64463787e-27 2.54604714e-09] [-2.47726231e-09 1.64469975e-27 -2.54604714e-09] [ 2.47726231e-09 -1.64494726e-27 2.54604714e-09] [ 6.03688024e-10 -2.30343919e-28 3.59404601e-10] [-6.03688024e-10 2.30374858e-28 -3.59404601e-10] [ 6.03688024e-10 -2.30405798e-28 3.59404601e-10] [-6.03688024e-10 2.30560497e-28 -3.59404601e-10] [-2.13341384e-09 3.10786630e-27 -4.78430278e-09] [ 2.13341384e-09 -3.10784310e-27 4.78430278e-09] [-2.13341384e-09 3.10786630e-27 -4.78430278e-09] [ 2.13341384e-09 -3.10786630e-27 4.78430278e-09]] stress = [ 2.82674976e-10 3.63562180e-10 4.50784138e-10 -6.43411163e-31 -1.14619409e-10 1.60103992e-30] energy per atom = -0.5138816923072724 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0