element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: DUNN_WenTadmor_2019v2_C__MO_956135237832_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:38:43 -123.950664 2.525578 BFGS: 1 16:38:43 -124.583657 1.324620 BFGS: 2 16:38:44 -124.898749 1.131620 BFGS: 3 16:38:45 -125.291377 1.129896 BFGS: 4 16:38:45 -125.684657 1.364981 BFGS: 5 16:38:46 -126.096239 1.625303 BFGS: 6 16:38:47 -126.655329 1.736469 BFGS: 7 16:38:48 -127.185303 1.984306 BFGS: 8 16:38:49 -127.648831 2.141795 BFGS: 9 16:38:49 -128.049489 2.030603 BFGS: 10 16:38:50 -128.374784 1.984642 BFGS: 11 16:38:51 -128.593150 2.268275 BFGS: 12 16:38:52 -128.694603 2.444725 BFGS: 13 16:38:53 -128.734229 2.356771 BFGS: 14 16:38:54 -128.939203 1.695865 BFGS: 15 16:38:54 -129.081911 1.055835 BFGS: 16 16:38:55 -129.188859 0.923035 BFGS: 17 16:38:56 -129.270877 0.889611 BFGS: 18 16:38:56 -129.336566 0.855218 BFGS: 19 16:38:57 -129.393104 0.820891 BFGS: 20 16:38:57 -129.444870 0.853275 BFGS: 21 16:38:58 -129.493791 0.960984 BFGS: 22 16:38:59 -129.540401 1.013224 BFGS: 23 16:39:00 -129.584617 1.024162 BFGS: 24 16:39:01 -129.626150 1.004856 BFGS: 25 16:39:01 -129.664698 0.963597 BFGS: 26 16:39:02 -129.700043 0.906252 BFGS: 27 16:39:02 -129.732095 0.836760 BFGS: 28 16:39:03 -129.760914 0.757855 BFGS: 29 16:39:03 -129.786709 0.671830 BFGS: 30 16:39:04 -129.809817 0.581083 BFGS: 31 16:39:05 -129.830663 0.525927 BFGS: 32 16:39:05 -129.849707 0.579383 BFGS: 33 16:39:05 -129.867398 0.623441 BFGS: 34 16:39:06 -129.884139 0.658310 BFGS: 35 16:39:07 -129.900265 0.684463 BFGS: 36 16:39:08 -129.916032 0.702456 BFGS: 37 16:39:08 -129.931622 0.712810 BFGS: 38 16:39:09 -129.947152 0.715967 BFGS: 39 16:39:09 -129.962680 0.712268 BFGS: 40 16:39:10 -129.978216 0.701961 BFGS: 41 16:39:11 -129.993728 0.685220 BFGS: 42 16:39:11 -130.009152 0.662163 BFGS: 43 16:39:12 -130.024390 0.632880 BFGS: 44 16:39:13 -130.039322 0.597456 BFGS: 45 16:39:14 -130.053808 0.555987 BFGS: 46 16:39:14 -130.067693 0.508589 BFGS: 47 16:39:15 -130.080822 0.455384 BFGS: 48 16:39:16 -130.093037 0.396465 BFGS: 49 16:39:16 -130.104197 0.331821 BFGS: 50 16:39:17 -130.114183 0.321966 BFGS: 51 16:39:18 -130.122919 0.366596 BFGS: 52 16:39:18 -130.130435 0.403046 BFGS: 53 16:39:19 -130.137053 0.424149 BFGS: 54 16:39:20 -130.143100 0.409869 BFGS: 55 16:39:21 -130.150519 0.343490 BFGS: 56 16:39:21 -130.159811 0.206799 BFGS: 57 16:39:21 -130.165809 0.168669 BFGS: 58 16:39:22 -130.168318 0.106176 BFGS: 59 16:39:23 -130.170090 0.039302 BFGS: 60 16:39:23 -130.171348 0.022808 BFGS: 61 16:39:24 -130.171991 0.025473 BFGS: 62 16:39:25 -130.172130 0.016033 BFGS: 63 16:39:26 -130.172142 0.007221 BFGS: 64 16:39:26 -130.172144 0.002444 BFGS: 65 16:39:27 -130.172145 0.000810 BFGS: 66 16:39:27 -130.172145 0.000273 BFGS: 67 16:39:28 -130.172145 0.000071 BFGS: 68 16:39:28 -130.172145 0.000021 BFGS: 69 16:39:29 -130.172145 0.000006 BFGS: 70 16:39:29 -130.172145 0.000001 BFGS: 71 16:39:30 -130.172145 0.000000 BFGS: 72 16:39:31 -130.172145 0.000000 Minimization converged after 72 steps. Maximum force component: 2.181962490501276e-09 eV/Angstrom Maximum stress component: 2.42687075726081e-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 = [[0.25 0.25 0.16666667] [0.75 0.75 0.16666667] [0.75 0.25 0.83333333] [0.25 0.75 0.83333333] [0.75 0.75 0.83333333] [0.25 0.25 0.83333333] [0.25 0.75 0.16666667] [0.75 0.25 0.16666667] [1. 0.75 0.66666667] [1. 0.25 0.66666667] [1. 0.75 0.33333333] [1. 0.25 0.33333333] [0.5 0.25 0.66666667] [0.5 0.75 0.66666667] [0.5 0.25 0.33333333] [0.5 0.75 0.33333333]] cellpar = Cell([[4.922351992165968, -3.8009775377655605e-36, 0.0], [8.108241903598879e-36, 6.329224180304374, 0.0], [0.0, 0.0, 4.262881871635861]]) forces = [[ 4.85381381e-30 -1.17020567e-31 -2.18196249e-09] [-3.27632432e-30 2.34041134e-31 -2.18196249e-09] [ 3.00329730e-30 1.56027422e-31 2.18196249e-09] [-2.91228829e-30 4.87585695e-32 2.18196249e-09] [-1.09210811e-30 -5.85102834e-32 2.18196249e-09] [ 1.94152552e-30 -3.12054845e-31 2.18196249e-09] [-1.94152552e-30 -4.09571984e-31 -2.18196249e-09] [ 2.35106606e-30 -4.68082267e-31 -2.18196249e-09] [-2.44931887e-47 -1.91191733e-11 -8.76006326e-10] [ 2.44931887e-47 1.91191733e-11 -8.76006326e-10] [-2.44931887e-47 -1.91191733e-11 8.76006326e-10] [ 2.44931887e-47 1.91191733e-11 8.76006326e-10] [-2.44931887e-47 -1.91191733e-11 -8.76006326e-10] [ 2.44931887e-47 1.91191733e-11 -8.76006326e-10] [ 6.06726726e-32 -1.91191733e-11 8.76006326e-10] [-6.06726726e-32 1.91191733e-11 8.76006326e-10]] stress = [-2.42687076e-10 6.15029309e-12 -1.48990410e-10 0.00000000e+00 0.00000000e+00 2.53207922e-32] energy per atom = -0.7732005946268652 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:39:38 -118.405147 1.434096 BFGS: 1 16:39:39 -118.737911 1.025027 BFGS: 2 16:39:39 -119.122373 0.751206 BFGS: 3 16:39:40 -119.204323 0.710613 BFGS: 4 16:39:41 -119.458350 0.719310 BFGS: 5 16:39:41 -119.577381 0.724129 BFGS: 6 16:39:42 -119.689661 0.679796 BFGS: 7 16:39:42 -119.864897 0.617434 BFGS: 8 16:39:43 -120.136979 0.737176 BFGS: 9 16:39:43 -120.501745 0.965175 BFGS: 10 16:39:44 -120.958448 1.122960 BFGS: 11 16:39:44 -121.484926 1.343963 BFGS: 12 16:39:45 -122.153378 1.499246 BFGS: 13 16:39:45 -122.748177 1.012238 BFGS: 14 16:39:46 -123.120592 0.827967 BFGS: 15 16:39:46 -123.320943 0.706297 BFGS: 16 16:39:47 -123.448025 0.821410 BFGS: 17 16:39:47 -123.564054 0.957130 BFGS: 18 16:39:48 -123.685634 1.028385 BFGS: 19 16:39:48 -123.814526 1.055365 BFGS: 20 16:39:49 -123.945097 1.014779 BFGS: 21 16:39:49 -124.070704 0.900746 BFGS: 22 16:39:50 -124.193984 0.757378 BFGS: 23 16:39:50 -124.308047 0.609761 BFGS: 24 16:39:50 -124.407763 0.522542 BFGS: 25 16:39:51 -124.490407 0.550567 BFGS: 26 16:39:51 -124.555037 0.561152 BFGS: 27 16:39:52 -124.595298 0.560771 BFGS: 28 16:39:52 -124.618529 0.582178 BFGS: 29 16:39:52 -124.637776 0.554810 BFGS: 30 16:39:53 -124.661613 0.484261 BFGS: 31 16:39:53 -124.689844 0.377961 BFGS: 32 16:39:53 -124.719611 0.236296 BFGS: 33 16:39:54 -124.740399 0.111712 BFGS: 34 16:39:54 -124.748119 0.067182 BFGS: 35 16:39:54 -124.748504 0.066797 BFGS: 36 16:39:55 -124.748757 0.066387 BFGS: 37 16:39:55 -124.748940 0.065938 BFGS: 38 16:39:55 -124.749728 0.064004 BFGS: 39 16:39:56 -124.751015 0.060677 BFGS: 40 16:39:56 -124.753068 0.066928 BFGS: 41 16:39:56 -124.755151 0.079105 BFGS: 42 16:39:56 -124.757291 0.080548 BFGS: 43 16:39:56 -124.759326 0.073103 BFGS: 44 16:39:57 -124.761028 0.057617 BFGS: 45 16:39:57 -124.761971 0.071144 BFGS: 46 16:39:57 -124.762401 0.069485 BFGS: 47 16:39:58 -124.762745 0.059730 BFGS: 48 16:39:58 -124.762983 0.051214 BFGS: 49 16:39:59 -124.763547 0.042504 BFGS: 50 16:39:59 -124.764711 0.051610 BFGS: 51 16:39:59 -124.766279 0.056084 BFGS: 52 16:39:59 -124.767787 0.055500 BFGS: 53 16:40:00 -124.769258 0.051982 BFGS: 54 16:40:00 -124.770655 0.046631 BFGS: 55 16:40:00 -124.771933 0.040166 BFGS: 56 16:40:01 -124.773056 0.033114 BFGS: 57 16:40:01 -124.773999 0.025874 BFGS: 58 16:40:01 -124.774750 0.018765 BFGS: 59 16:40:01 -124.775305 0.012055 BFGS: 60 16:40:01 -124.775671 0.006004 BFGS: 61 16:40:02 -124.775859 0.001230 BFGS: 62 16:40:02 -124.775893 0.000636 BFGS: 63 16:40:02 -124.775895 0.000279 BFGS: 64 16:40:02 -124.775895 0.000065 BFGS: 65 16:40:03 -124.775895 0.000131 BFGS: 66 16:40:03 -124.775895 0.000086 BFGS: 67 16:40:03 -124.775895 0.000026 BFGS: 68 16:40:03 -124.775895 0.000006 BFGS: 69 16:40:03 -124.775895 0.000002 BFGS: 70 16:40:04 -124.775895 0.000001 BFGS: 71 16:40:04 -124.775895 0.000000 BFGS: 72 16:40:04 -124.775895 0.000000 Minimization converged after 72 steps. Maximum force component: 2.768448797289046e-09 eV/Angstrom Maximum stress component: 1.8478345504174912e-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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [9.03851199e-17 1.21288686e-01 7.49999999e-01] [9.03851199e-17 8.78711314e-01 7.49999999e-01] [9.03851199e-17 1.21288686e-01 2.50000001e-01] [9.03851199e-17 8.78711314e-01 2.50000001e-01] [5.00000000e-01 6.21288686e-01 7.49999999e-01] [5.00000000e-01 3.78711314e-01 7.49999999e-01] [5.00000000e-01 6.21288686e-01 2.50000001e-01] [5.00000000e-01 3.78711314e-01 2.50000001e-01]] cellpar = Cell([[4.585184519479947, -1.085248508525274e-36, 0.0], [9.241605918073611e-37, 5.792369431424148, 0.0], [0.0, 0.0, 7.487336862519225]]) forces = [[-4.52134101e-31 5.71171724e-31 1.47414302e-09] [ 2.26067051e-31 -2.85585862e-31 1.47414302e-09] [ 2.26067051e-31 -6.42568190e-31 -1.47414302e-09] [ 4.66263292e-31 -2.85585862e-31 -1.47414302e-09] [ 1.13033525e-31 2.85585862e-31 -1.47414302e-09] [-2.26067051e-31 -2.14189397e-31 -1.47414302e-09] [ 2.26067051e-31 -1.99910103e-30 1.47414302e-09] [-4.52134101e-31 -6.06869957e-31 1.47414302e-09] [-7.31667310e-47 -4.58587761e-10 2.76844880e-09] [-1.13033525e-31 4.58587761e-10 2.76844880e-09] [-9.04268203e-31 -4.58587761e-10 -2.76844880e-09] [-7.91234677e-31 4.58587761e-10 -2.76844880e-09] [-4.52134101e-31 -4.58587761e-10 2.76844880e-09] [-5.36909245e-31 4.58587761e-10 2.76844880e-09] [-4.52134101e-31 -4.58587761e-10 -2.76844880e-09] [-9.60784965e-31 4.58587761e-10 -2.76844880e-09]] stress = [-1.12024249e-10 1.84783455e-10 1.55519765e-10 0.00000000e+00 0.00000000e+00 -1.48510571e-32] energy per atom = -0.43593497708133544 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_oC8_65_eg. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.