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_2019v1_C__MO_584345505904_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 16:38:46 -123.112591 2.415635 BFGS: 1 16:38:47 -123.716501 1.280878 BFGS: 2 16:38:47 -124.066561 1.166111 BFGS: 3 16:38:48 -124.434704 1.318493 BFGS: 4 16:38:48 -124.829331 1.815002 BFGS: 5 16:38:48 -125.223138 2.311085 BFGS: 6 16:38:49 -125.582339 2.768230 BFGS: 7 16:38:49 -125.931081 3.057650 BFGS: 8 16:38:49 -126.347063 3.160646 BFGS: 9 16:38:50 -126.782691 3.110584 BFGS: 10 16:38:50 -127.202470 2.969810 BFGS: 11 16:38:51 -127.605562 2.684131 BFGS: 12 16:38:51 -128.035874 2.082670 BFGS: 13 16:38:52 -128.437787 1.096603 BFGS: 14 16:38:52 -128.596411 1.078015 BFGS: 15 16:38:53 -128.651482 1.060926 BFGS: 16 16:38:53 -128.727759 1.021275 BFGS: 17 16:38:53 -128.790811 0.980584 BFGS: 18 16:38:54 -128.851078 0.939213 BFGS: 19 16:38:55 -128.909508 0.897310 BFGS: 20 16:38:55 -128.965815 0.855117 BFGS: 21 16:38:55 -129.019539 0.812990 BFGS: 22 16:38:56 -129.070288 0.771424 BFGS: 23 16:38:57 -129.117819 0.730962 BFGS: 24 16:38:57 -129.162032 0.692030 BFGS: 25 16:38:58 -129.202947 0.654874 BFGS: 26 16:38:58 -129.240662 0.619613 BFGS: 27 16:38:58 -129.275324 0.586291 BFGS: 28 16:38:59 -129.307114 0.554922 BFGS: 29 16:38:59 -129.336226 0.525489 BFGS: 30 16:39:00 -129.362858 0.497942 BFGS: 31 16:39:00 -129.387204 0.472199 BFGS: 32 16:39:01 -129.409451 0.448154 BFGS: 33 16:39:02 -129.429776 0.425687 BFGS: 34 16:39:02 -129.448345 0.404671 BFGS: 35 16:39:03 -129.465311 0.384986 BFGS: 36 16:39:03 -129.480820 0.366518 BFGS: 37 16:39:04 -129.495008 0.349165 BFGS: 38 16:39:04 -129.508006 0.352379 BFGS: 39 16:39:05 -129.519936 0.361944 BFGS: 40 16:39:05 -129.530918 0.370654 BFGS: 41 16:39:06 -129.541069 0.378467 BFGS: 42 16:39:07 -129.550501 0.385316 BFGS: 43 16:39:07 -129.559323 0.391116 BFGS: 44 16:39:07 -129.567639 0.395760 BFGS: 45 16:39:08 -129.575550 0.399129 BFGS: 46 16:39:08 -129.583149 0.401093 BFGS: 47 16:39:08 -129.590522 0.401514 BFGS: 48 16:39:09 -129.597746 0.400249 BFGS: 49 16:39:10 -129.604887 0.397159 BFGS: 50 16:39:10 -129.612000 0.392107 BFGS: 51 16:39:11 -129.619129 0.384969 BFGS: 52 16:39:11 -129.626308 0.375635 BFGS: 53 16:39:12 -129.633561 0.364009 BFGS: 54 16:39:12 -129.640913 0.350024 BFGS: 55 16:39:13 -129.648372 0.339639 BFGS: 56 16:39:13 -129.655941 0.361914 BFGS: 57 16:39:14 -129.663615 0.383110 BFGS: 58 16:39:14 -129.671387 0.402988 BFGS: 59 16:39:15 -129.679249 0.421075 BFGS: 60 16:39:15 -129.687188 0.436971 BFGS: 61 16:39:16 -129.695182 0.450414 BFGS: 62 16:39:17 -129.703210 0.461026 BFGS: 63 16:39:17 -129.711247 0.468488 BFGS: 64 16:39:18 -129.719262 0.472600 BFGS: 65 16:39:19 -129.727215 0.473224 BFGS: 66 16:39:20 -129.735070 0.471188 BFGS: 67 16:39:20 -129.742805 0.465991 BFGS: 68 16:39:21 -129.750379 0.457412 BFGS: 69 16:39:22 -129.757759 0.445345 BFGS: 70 16:39:22 -129.764904 0.429751 BFGS: 71 16:39:23 -129.771771 0.410546 BFGS: 72 16:39:24 -129.778316 0.387561 BFGS: 73 16:39:24 -129.784484 0.360569 BFGS: 74 16:39:25 -129.790215 0.329130 BFGS: 75 16:39:26 -129.795441 0.292417 BFGS: 76 16:39:26 -129.800080 0.248813 BFGS: 77 16:39:27 -129.804020 0.194694 BFGS: 78 16:39:28 -129.807063 0.137145 BFGS: 79 16:39:28 -129.808310 0.114884 BFGS: 80 16:39:29 -129.809727 0.070128 BFGS: 81 16:39:29 -129.810560 0.026775 BFGS: 82 16:39:30 -129.810761 0.010583 BFGS: 83 16:39:30 -129.810804 0.008432 BFGS: 84 16:39:31 -129.810840 0.007600 BFGS: 85 16:39:32 -129.810887 0.007470 BFGS: 86 16:39:33 -129.810921 0.005451 BFGS: 87 16:39:33 -129.810930 0.001592 BFGS: 88 16:39:34 -129.810931 0.000326 BFGS: 89 16:39:34 -129.810931 0.000124 BFGS: 90 16:39:35 -129.810931 0.000047 BFGS: 91 16:39:35 -129.810931 0.000043 BFGS: 92 16:39:36 -129.810931 0.000028 BFGS: 93 16:39:36 -129.810931 0.000011 BFGS: 94 16:39:37 -129.810931 0.000002 BFGS: 95 16:39:37 -129.810931 0.000000 BFGS: 96 16:39:38 -129.810931 0.000000 BFGS: 97 16:39:38 -129.810931 0.000000 Minimization converged after 97 steps. Maximum force component: 6.5184007460532545e-09 eV/Angstrom Maximum stress component: 1.0970090789286704e-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([[4.915236222351305, 4.772351811164504e-36, 0.0], [1.1445316981242662e-35, 6.774588506064586, 0.0], [0.0, 0.0, 4.2567194344593196]]) forces = [[-2.66573842e-30 -1.33605201e-30 -6.51840075e-09] [-1.57520906e-30 4.75968527e-30 -6.51840075e-09] [ 1.81754892e-30 2.00407801e-30 6.51840075e-09] [-2.42339856e-31 -6.01223402e-30 6.51840075e-09] [ 7.27019568e-31 3.67414301e-30 6.51840075e-09] [ 9.69359424e-31 -3.34013001e-30 6.51840075e-09] [ 9.69359424e-31 -6.68026003e-31 -6.51840075e-09] [-8.48189496e-31 2.58860076e-30 -6.51840075e-09] [ 4.84679712e-31 -3.72000298e-10 9.64887152e-10] [ 7.19446447e-32 3.72000298e-10 9.64887152e-10] [-2.42339856e-31 -3.72000298e-10 -9.64887152e-10] [ 6.28475268e-46 3.72000298e-10 -9.64887152e-10] [ 2.42339856e-31 -3.72000298e-10 9.64887152e-10] [ 3.10024620e-32 3.72000298e-10 9.64887152e-10] [-6.05849640e-32 -3.72000298e-10 -9.64887152e-10] [ 6.28475268e-46 3.72000298e-10 -9.64887152e-10]] stress = [-1.03240379e-10 -5.75695475e-12 1.09700908e-10 0.00000000e+00 0.00000000e+00 1.55942992e-46] energy per atom = -0.7188326785296484 =============================================== ==== 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 16:39:46 -118.358358 0.138083 BFGS: 1 16:39:46 -118.362482 0.134632 BFGS: 2 16:39:47 -118.413495 0.146672 BFGS: 3 16:39:47 -118.499843 0.291389 BFGS: 4 16:39:47 -118.684505 0.563434 BFGS: 5 16:39:48 -119.008303 1.027532 BFGS: 6 16:39:48 -119.466178 1.284042 BFGS: 7 16:39:48 -119.620260 2.109769 BFGS: 8 16:39:49 -120.490221 0.810602 BFGS: 9 16:39:49 -120.638666 0.681560 BFGS: 10 16:39:50 -120.689750 0.624512 BFGS: 11 16:39:50 -120.836309 0.640510 BFGS: 12 16:39:50 -120.956930 0.994550 BFGS: 13 16:39:51 -121.405132 1.379498 BFGS: 14 16:39:51 -121.633935 2.209664 BFGS: 15 16:39:51 -121.791735 2.091756 BFGS: 16 16:39:52 -122.055869 1.831507 BFGS: 17 16:39:52 -122.279378 1.557711 BFGS: 18 16:39:52 -122.464962 1.303153 BFGS: 19 16:39:53 -122.619194 1.083063 BFGS: 20 16:39:53 -122.750068 0.912478 BFGS: 21 16:39:54 -122.865532 0.796349 BFGS: 22 16:39:54 -122.971275 0.726997 BFGS: 23 16:39:54 -123.072638 0.706686 BFGS: 24 16:39:55 -123.178340 0.744860 BFGS: 25 16:39:55 -123.300780 0.766800 BFGS: 26 16:39:56 -123.428276 0.655204 BFGS: 27 16:39:56 -123.529549 0.476850 BFGS: 28 16:39:56 -123.611915 0.333433 BFGS: 29 16:39:57 -123.680790 0.233291 BFGS: 30 16:39:57 -123.733753 0.159756 BFGS: 31 16:39:57 -123.769314 0.183961 BFGS: 32 16:39:58 -123.786017 0.204227 BFGS: 33 16:39:58 -123.788658 0.207904 BFGS: 34 16:39:58 -123.790277 0.204120 BFGS: 35 16:39:59 -123.794919 0.182092 BFGS: 36 16:39:59 -123.800861 0.143244 BFGS: 37 16:39:59 -123.806223 0.139924 BFGS: 38 16:39:59 -123.811443 0.137249 BFGS: 39 16:40:00 -123.816241 0.112072 BFGS: 40 16:40:00 -123.819993 0.047839 BFGS: 41 16:40:00 -123.821390 0.022653 BFGS: 42 16:40:00 -123.823196 0.045952 BFGS: 43 16:40:01 -123.823927 0.048846 BFGS: 44 16:40:01 -123.824642 0.027649 BFGS: 45 16:40:01 -123.824875 0.021507 BFGS: 46 16:40:02 -123.824929 0.024541 BFGS: 47 16:40:02 -123.824947 0.025078 BFGS: 48 16:40:02 -123.824988 0.025267 BFGS: 49 16:40:02 -123.825079 0.024570 BFGS: 50 16:40:02 -123.825285 0.021547 BFGS: 51 16:40:03 -123.825640 0.019851 BFGS: 52 16:40:03 -123.826015 0.014093 BFGS: 53 16:40:03 -123.826198 0.008094 BFGS: 54 16:40:03 -123.826231 0.008024 BFGS: 55 16:40:04 -123.826234 0.008037 BFGS: 56 16:40:04 -123.826236 0.008041 BFGS: 57 16:40:04 -123.826243 0.008028 BFGS: 58 16:40:04 -123.826259 0.007952 BFGS: 59 16:40:05 -123.826301 0.007676 BFGS: 60 16:40:05 -123.826398 0.006921 BFGS: 61 16:40:05 -123.826593 0.007343 BFGS: 62 16:40:05 -123.826801 0.007799 BFGS: 63 16:40:06 -123.826998 0.006084 BFGS: 64 16:40:06 -123.827126 0.001960 BFGS: 65 16:40:06 -123.827135 0.000438 BFGS: 66 16:40:07 -123.827136 0.000050 BFGS: 67 16:40:07 -123.827136 0.000008 BFGS: 68 16:40:07 -123.827136 0.000001 BFGS: 69 16:40:07 -123.827136 0.000000 BFGS: 70 16:40:08 -123.827136 0.000000 BFGS: 71 16:40:08 -123.827136 0.000000 Minimization converged after 71 steps. Maximum force component: 1.9690205019983137e-09 eV/Angstrom Maximum stress component: 1.6674558410676242e-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 1.21508039e-01 7.50000000e-01] [9.03851199e-17 8.78491961e-01 7.50000000e-01] [9.03851199e-17 1.21508039e-01 2.50000000e-01] [9.03851199e-17 8.78491961e-01 2.50000000e-01] [5.00000000e-01 6.21508039e-01 7.50000000e-01] [5.00000000e-01 3.78491961e-01 7.50000000e-01] [5.00000000e-01 6.21508039e-01 2.50000000e-01] [5.00000000e-01 3.78491961e-01 2.50000000e-01]] cellpar = Cell([[4.608336633584016, 9.562091805197954e-36, 0.0], [-4.252770440472887e-36, 5.7082085831697436, 0.0], [0.0, 0.0, 7.165608924917745]]) forces = [[-1.70406404e-31 1.23128430e-31 -5.34980104e-10] [ 7.81029349e-32 1.40718206e-31 -5.34980104e-10] [ 9.94037354e-32 8.79488787e-32 5.34980104e-10] [ 2.27208538e-31 -3.07821075e-32 5.34980104e-10] [ 1.13604269e-31 3.51795515e-32 5.34980104e-10] [ 1.17943746e-67 -1.58307982e-31 5.34980104e-10] [-5.24194428e-68 7.03591030e-32 -5.34980104e-10] [-8.52032018e-32 8.79488787e-33 -5.34980104e-10] [-8.52032018e-32 1.96902050e-09 -5.63568395e-10] [ 1.46697376e-45 -1.96902050e-09 -5.63568395e-10] [-1.42005336e-32 1.96902050e-09 5.63568395e-10] [ 2.84010673e-32 -1.96902050e-09 5.63568395e-10] [-5.68021345e-32 1.96902050e-09 -5.63568395e-10] [ 1.13604269e-31 -1.96902050e-09 -5.63568395e-10] [-1.46697376e-45 1.96902050e-09 5.63568395e-10] [-5.68021345e-32 -1.96902050e-09 5.63568395e-10]] stress = [-1.66745584e-10 -3.90077266e-11 1.53906793e-12 0.00000000e+00 0.00000000e+00 9.37144207e-34] energy per atom = -0.3448454896168691 =============================================== 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.