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 16:28:21 -123.950664 2.5256 BFGS: 1 16:28:22 -124.583657 1.3246 BFGS: 2 16:28:22 -124.898749 1.1316 BFGS: 3 16:28:22 -125.291377 1.1299 BFGS: 4 16:28:23 -125.684657 1.3650 BFGS: 5 16:28:23 -126.096239 1.6253 BFGS: 6 16:28:23 -126.655329 1.7365 BFGS: 7 16:28:23 -127.185303 1.9843 BFGS: 8 16:28:24 -127.648831 2.1418 BFGS: 9 16:28:24 -128.049489 2.0306 BFGS: 10 16:28:24 -128.374784 1.9846 BFGS: 11 16:28:25 -128.593150 2.2683 BFGS: 12 16:28:25 -128.694603 2.4447 BFGS: 13 16:28:25 -128.734229 2.3568 BFGS: 14 16:28:26 -128.939203 1.6959 BFGS: 15 16:28:26 -129.081911 1.0558 BFGS: 16 16:28:26 -129.188859 0.9230 BFGS: 17 16:28:27 -129.270877 0.8896 BFGS: 18 16:28:27 -129.336566 0.8552 BFGS: 19 16:28:27 -129.393104 0.8209 BFGS: 20 16:28:27 -129.444870 0.8533 BFGS: 21 16:28:28 -129.493791 0.9610 BFGS: 22 16:28:28 -129.540401 1.0132 BFGS: 23 16:28:28 -129.584617 1.0242 BFGS: 24 16:28:28 -129.626150 1.0049 BFGS: 25 16:28:29 -129.664698 0.9636 BFGS: 26 16:28:29 -129.700043 0.9063 BFGS: 27 16:28:29 -129.732095 0.8368 BFGS: 28 16:28:30 -129.760914 0.7579 BFGS: 29 16:28:30 -129.786709 0.6718 BFGS: 30 16:28:30 -129.809817 0.5811 BFGS: 31 16:28:31 -129.830663 0.5259 BFGS: 32 16:28:31 -129.849707 0.5794 BFGS: 33 16:28:31 -129.867398 0.6234 BFGS: 34 16:28:31 -129.884139 0.6583 BFGS: 35 16:28:32 -129.900265 0.6845 BFGS: 36 16:28:32 -129.916032 0.7025 BFGS: 37 16:28:32 -129.931622 0.7128 BFGS: 38 16:28:32 -129.947152 0.7160 BFGS: 39 16:28:33 -129.962680 0.7123 BFGS: 40 16:28:33 -129.978216 0.7020 BFGS: 41 16:28:33 -129.993728 0.6852 BFGS: 42 16:28:33 -130.009152 0.6622 BFGS: 43 16:28:34 -130.024390 0.6329 BFGS: 44 16:28:34 -130.039322 0.5975 BFGS: 45 16:28:34 -130.053808 0.5560 BFGS: 46 16:28:34 -130.067693 0.5086 BFGS: 47 16:28:35 -130.080822 0.4554 BFGS: 48 16:28:35 -130.093037 0.3965 BFGS: 49 16:28:35 -130.104197 0.3318 BFGS: 50 16:28:36 -130.114183 0.3220 BFGS: 51 16:28:36 -130.122919 0.3666 BFGS: 52 16:28:36 -130.130435 0.4030 BFGS: 53 16:28:36 -130.137053 0.4241 BFGS: 54 16:28:37 -130.143100 0.4099 BFGS: 55 16:28:37 -130.150519 0.3435 BFGS: 56 16:28:37 -130.159811 0.2068 BFGS: 57 16:28:37 -130.165809 0.1687 BFGS: 58 16:28:38 -130.168318 0.1062 BFGS: 59 16:28:38 -130.170090 0.0393 BFGS: 60 16:28:38 -130.171348 0.0228 BFGS: 61 16:28:38 -130.171991 0.0255 BFGS: 62 16:28:39 -130.172130 0.0160 BFGS: 63 16:28:39 -130.172142 0.0072 BFGS: 64 16:28:39 -130.172144 0.0024 BFGS: 65 16:28:39 -130.172145 0.0008 BFGS: 66 16:28:40 -130.172145 0.0003 BFGS: 67 16:28:40 -130.172145 0.0001 BFGS: 68 16:28:40 -130.172145 0.0000 BFGS: 69 16:28:40 -130.172145 0.0000 BFGS: 70 16:28:41 -130.172145 0.0000 BFGS: 71 16:28:41 -130.172145 0.0000 BFGS: 72 16:28:41 -130.172145 0.0000 Minimization converged after 72 steps. Maximum force component: 2.1819188314149894e-09 eV/Angstrom Maximum stress component: 2.426877357432902e-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, 2.020533257146654e-36, 0.0], [-7.03218915886341e-36, 6.3292241803043865, 0.0], [0.0, 0.0, 4.262881871635857]]) forces = [[-4.85381381e-30 5.46095978e-31 -2.18191883e-09] [ 5.58188588e-30 -3.12054845e-31 -2.18191883e-09] [-2.18421621e-30 -9.36164534e-31 2.18191883e-09] [ 2.91228829e-30 6.24109690e-31 2.18191883e-09] [ 4.85381381e-30 -9.36164534e-31 2.18191883e-09] [-9.70762762e-31 1.09219196e-30 2.18191883e-09] [ 2.91228829e-30 -6.24109690e-31 -2.18191883e-09] [-2.91228829e-30 -1.17020567e-30 -2.18191883e-09] [ 2.12979947e-47 -1.91689643e-11 -8.75904485e-10] [-2.12979947e-47 1.91689643e-11 -8.75904485e-10] [ 2.12979947e-47 -1.91689643e-11 8.75904485e-10] [-2.12979947e-47 1.91689643e-11 8.75904485e-10] [ 1.21345345e-31 -1.91689643e-11 -8.75904485e-10] [-1.21345345e-31 1.91689643e-11 -8.75904485e-10] [ 2.12979947e-47 -1.91689643e-11 8.75904485e-10] [-2.12979947e-47 1.91689643e-11 8.75904485e-10]] stress = [-2.42687736e-10 6.15192786e-12 -1.48998487e-10 0.00000000e+00 0.00000000e+00 -2.80942962e-46] energy per atom = -0.773200594626867 =============================================== ==== 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 16:28:46 -118.405147 1.4341 BFGS: 1 16:28:46 -118.737911 1.0250 BFGS: 2 16:28:47 -119.122373 0.7512 BFGS: 3 16:28:47 -119.204323 0.7106 BFGS: 4 16:28:47 -119.458350 0.7193 BFGS: 5 16:28:47 -119.577381 0.7241 BFGS: 6 16:28:47 -119.689661 0.6798 BFGS: 7 16:28:48 -119.864897 0.6174 BFGS: 8 16:28:48 -120.136979 0.7372 BFGS: 9 16:28:48 -120.501745 0.9652 BFGS: 10 16:28:48 -120.958448 1.1230 BFGS: 11 16:28:48 -121.484926 1.3440 BFGS: 12 16:28:49 -122.153378 1.4992 BFGS: 13 16:28:49 -122.748177 1.0122 BFGS: 14 16:28:49 -123.120592 0.8280 BFGS: 15 16:28:49 -123.320943 0.7063 BFGS: 16 16:28:49 -123.448025 0.8214 BFGS: 17 16:28:49 -123.564054 0.9571 BFGS: 18 16:28:50 -123.685634 1.0284 BFGS: 19 16:28:50 -123.814526 1.0554 BFGS: 20 16:28:50 -123.945097 1.0148 BFGS: 21 16:28:50 -124.070704 0.9007 BFGS: 22 16:28:50 -124.193984 0.7574 BFGS: 23 16:28:51 -124.308047 0.6098 BFGS: 24 16:28:51 -124.407763 0.5225 BFGS: 25 16:28:51 -124.490407 0.5506 BFGS: 26 16:28:51 -124.555037 0.5612 BFGS: 27 16:28:51 -124.595298 0.5608 BFGS: 28 16:28:52 -124.618529 0.5822 BFGS: 29 16:28:52 -124.637776 0.5548 BFGS: 30 16:28:52 -124.661613 0.4843 BFGS: 31 16:28:52 -124.689844 0.3780 BFGS: 32 16:28:52 -124.719611 0.2363 BFGS: 33 16:28:52 -124.740399 0.1117 BFGS: 34 16:28:53 -124.748119 0.0672 BFGS: 35 16:28:53 -124.748504 0.0668 BFGS: 36 16:28:53 -124.748757 0.0664 BFGS: 37 16:28:53 -124.748940 0.0659 BFGS: 38 16:28:53 -124.749728 0.0640 BFGS: 39 16:28:53 -124.751015 0.0607 BFGS: 40 16:28:54 -124.753068 0.0669 BFGS: 41 16:28:54 -124.755151 0.0791 BFGS: 42 16:28:54 -124.757291 0.0805 BFGS: 43 16:28:54 -124.759326 0.0731 BFGS: 44 16:28:54 -124.761028 0.0576 BFGS: 45 16:28:54 -124.761971 0.0711 BFGS: 46 16:28:55 -124.762401 0.0695 BFGS: 47 16:28:55 -124.762745 0.0597 BFGS: 48 16:28:55 -124.762983 0.0512 BFGS: 49 16:28:55 -124.763547 0.0425 BFGS: 50 16:28:55 -124.764711 0.0516 BFGS: 51 16:28:55 -124.766279 0.0561 BFGS: 52 16:28:56 -124.767787 0.0555 BFGS: 53 16:28:56 -124.769258 0.0520 BFGS: 54 16:28:56 -124.770655 0.0466 BFGS: 55 16:28:56 -124.771933 0.0402 BFGS: 56 16:28:56 -124.773056 0.0331 BFGS: 57 16:28:56 -124.773999 0.0259 BFGS: 58 16:28:57 -124.774750 0.0188 BFGS: 59 16:28:57 -124.775305 0.0121 BFGS: 60 16:28:57 -124.775671 0.0060 BFGS: 61 16:28:57 -124.775859 0.0012 BFGS: 62 16:28:57 -124.775893 0.0006 BFGS: 63 16:28:57 -124.775895 0.0003 BFGS: 64 16:28:58 -124.775895 0.0001 BFGS: 65 16:28:58 -124.775895 0.0001 BFGS: 66 16:28:58 -124.775895 0.0001 BFGS: 67 16:28:58 -124.775895 0.0000 BFGS: 68 16:28:58 -124.775895 0.0000 BFGS: 69 16:28:58 -124.775895 0.0000 BFGS: 70 16:28:59 -124.775895 0.0000 BFGS: 71 16:28:59 -124.775895 0.0000 BFGS: 72 16:28:59 -124.775895 0.0000 Minimization converged after 72 steps. Maximum force component: 2.0224301712968233e-09 eV/Angstrom Maximum stress component: 1.9550745932386555e-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([[4.585184519492767, -2.8379802895893747e-36, 0.0], [3.843770395447014e-37, 5.792369431452372, 0.0], [0.0, 0.0, 7.487336862408068]]) forces = [[ 6.51449260e-69 9.81701401e-32 7.37281700e-10] [-7.91234677e-31 4.89731309e-67 7.37281700e-10] [-1.89512512e-68 -2.85585862e-31 -7.37281700e-10] [-9.04268203e-31 5.59692925e-67 -7.37281700e-10] [ 4.52134101e-31 7.13964655e-32 -7.37281700e-10] [ 9.47562561e-69 1.42792931e-31 -7.37281700e-10] [-2.71280461e-30 1.67907878e-66 7.37281700e-10] [-1.83679479e-31 1.13687625e-67 7.37281700e-10] [-4.52134101e-31 -2.38476836e-11 2.02243017e-09] [ 2.26067051e-31 2.38476836e-11 2.02243017e-09] [-1.58251336e-48 -2.38476836e-11 -2.02243017e-09] [ 1.13033525e-31 2.38476836e-11 -2.02243017e-09] [-4.23875720e-31 -2.38476836e-11 2.02243017e-09] [ 2.40196241e-31 2.38476836e-11 2.02243017e-09] [ 5.65167627e-32 -2.38476836e-11 -2.02243017e-09] [ 1.55421097e-31 2.38476836e-11 -2.02243017e-09]] stress = [-9.04136023e-11 1.95507459e-10 1.54346774e-10 0.00000000e+00 0.00000000e+00 2.67042101e-47] energy per atom = -0.4359349770813399 =============================================== 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.