element(s): ['S'] AFLOW prototype label: A_hR6_148_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.042824', '0.49229402', '0.77292025', '0.10472167', '0.87686834'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['S'] representative atom coordinates = [[0.85321825 0.47858317 0.25150342]] spacegroup = 148 cell = [[11.0428, 0, 0], [-5.5214, 9.5633453289108, 0], [0, 0, 5.4363]] ========================================= Step Time Energy fmax BFGS: 0 16:12:48 20.608091 5.609998 BFGS: 1 16:12:48 15.811284 4.606454 BFGS: 2 16:12:48 11.880500 3.794205 BFGS: 3 16:12:48 8.653840 3.127104 BFGS: 4 16:12:49 6.007569 2.570076 BFGS: 5 16:12:49 3.846152 2.100394 BFGS: 6 16:12:49 2.091661 1.704148 BFGS: 7 16:12:49 0.679174 1.368528 BFGS: 8 16:12:49 -0.443919 1.081978 BFGS: 9 16:12:49 -1.320063 0.835338 BFGS: 10 16:12:49 -1.983710 0.621374 BFGS: 11 16:12:49 -2.462864 0.434569 BFGS: 12 16:12:49 -2.780277 0.272509 BFGS: 13 16:12:49 -2.954999 0.156349 BFGS: 14 16:12:49 -3.005113 0.120490 BFGS: 15 16:12:49 -3.010040 0.118941 BFGS: 16 16:12:50 -3.027386 0.130142 BFGS: 17 16:12:50 -3.060218 0.142779 BFGS: 18 16:12:50 -3.108348 0.144981 BFGS: 19 16:12:50 -3.158170 0.137981 BFGS: 20 16:12:51 -3.209086 0.128668 BFGS: 21 16:12:51 -3.256767 0.179340 BFGS: 22 16:12:51 -3.299972 0.245416 BFGS: 23 16:12:51 -3.339427 0.305378 BFGS: 24 16:12:52 -3.376257 0.356788 BFGS: 25 16:12:52 -3.411727 0.398257 BFGS: 26 16:12:52 -3.447166 0.428374 BFGS: 27 16:12:52 -3.483393 0.445417 BFGS: 28 16:12:53 -3.520017 0.448118 BFGS: 29 16:12:53 -3.555686 0.437000 BFGS: 30 16:12:53 -3.588966 0.415261 BFGS: 31 16:12:53 -3.618427 0.388357 BFGS: 32 16:12:53 -3.643961 0.360396 BFGS: 33 16:12:54 -3.665706 0.352953 BFGS: 34 16:12:54 -3.722461 0.341564 BFGS: 35 16:12:54 -3.790847 0.334088 BFGS: 36 16:12:55 -3.866953 0.325921 BFGS: 37 16:12:55 -3.948195 0.316534 BFGS: 38 16:12:55 -4.032938 0.305646 BFGS: 39 16:12:55 -4.120011 0.293500 BFGS: 40 16:12:56 -4.208386 0.296566 BFGS: 41 16:12:56 -4.297138 0.304325 BFGS: 42 16:12:56 -4.385478 0.310619 BFGS: 43 16:12:57 -4.472843 0.315398 BFGS: 44 16:12:57 -4.559079 0.318717 BFGS: 45 16:12:58 -4.638903 0.320723 BFGS: 46 16:12:58 -4.711627 0.321928 BFGS: 47 16:12:58 -4.779960 0.322428 BFGS: 48 16:12:58 -4.851316 0.321185 BFGS: 49 16:12:59 -4.922796 0.317689 BFGS: 50 16:12:59 -4.993656 0.325037 BFGS: 51 16:12:59 -5.062826 0.333189 BFGS: 52 16:12:59 -5.129171 0.336162 BFGS: 53 16:12:59 -5.191413 0.333988 BFGS: 54 16:12:59 -5.248126 0.326875 BFGS: 55 16:13:00 -5.297758 0.315149 BFGS: 56 16:13:00 -5.338679 0.299300 BFGS: 57 16:13:00 -5.369454 0.280254 BFGS: 58 16:13:00 -5.390076 0.263312 BFGS: 59 16:13:00 -5.406192 0.269689 BFGS: 60 16:13:01 -5.470149 0.316963 BFGS: 61 16:13:01 -5.512438 0.353812 BFGS: 62 16:13:01 -5.549866 0.372689 BFGS: 63 16:13:01 -5.601431 0.366254 BFGS: 64 16:13:01 -5.645132 0.348465 BFGS: 65 16:13:01 -5.686835 0.327679 BFGS: 66 16:13:02 -5.725219 0.305521 BFGS: 67 16:13:02 -5.759199 0.282461 BFGS: 68 16:13:02 -5.788390 0.258629 BFGS: 69 16:13:02 -5.812739 0.234038 BFGS: 70 16:13:02 -5.832265 0.217965 BFGS: 71 16:13:02 -5.846991 0.229047 BFGS: 72 16:13:02 -5.856961 0.240928 BFGS: 73 16:13:02 -5.862346 0.253370 BFGS: 74 16:13:02 -5.863938 0.259894 BFGS: 75 16:13:02 -5.864742 0.263579 BFGS: 76 16:13:02 -5.865754 0.267591 BFGS: 77 16:13:02 -5.867493 0.271060 BFGS: 78 16:13:02 -5.871275 0.273482 BFGS: 79 16:13:02 -5.876139 0.272691 BFGS: 80 16:13:03 -5.882064 0.269088 BFGS: 81 16:13:03 -5.888844 0.262965 BFGS: 82 16:13:03 -5.896183 0.254492 BFGS: 83 16:13:03 -5.903687 0.243758 BFGS: 84 16:13:03 -5.910846 0.230779 BFGS: 85 16:13:03 -5.917018 0.215433 BFGS: 86 16:13:03 -5.921338 0.197142 BFGS: 87 16:13:03 -5.922488 0.183829 BFGS: 88 16:13:03 -5.922607 0.182444 BFGS: 89 16:13:04 -5.922749 0.181139 BFGS: 90 16:13:04 -5.922770 0.181467 BFGS: 91 16:13:04 -5.922795 0.182398 BFGS: 92 16:13:04 -5.922807 0.182682 BFGS: 93 16:13:04 -5.922892 0.183939 BFGS: 94 16:13:04 -5.923061 0.185401 BFGS: 95 16:13:04 -5.923556 0.187899 BFGS: 96 16:13:05 -5.924793 0.191391 BFGS: 97 16:13:05 -5.927369 0.194958 BFGS: 98 16:13:05 -5.931478 0.197453 BFGS: 99 16:13:05 -5.937471 0.198789 BFGS: 100 16:13:05 -5.945537 0.198924 BFGS: 101 16:13:05 -5.955786 0.197808 BFGS: 102 16:13:05 -5.968299 0.195361 BFGS: 103 16:13:06 -5.983148 0.191456 BFGS: 104 16:13:06 -6.000401 0.185903 BFGS: 105 16:13:06 -6.020110 0.178429 BFGS: 106 16:13:06 -6.042292 0.168646 BFGS: 107 16:13:06 -6.066888 0.155992 BFGS: 108 16:13:06 -6.093695 0.139615 BFGS: 109 16:13:06 -6.120281 0.119699 BFGS: 110 16:13:06 -6.144711 0.096152 BFGS: 111 16:13:07 -6.165628 0.067818 BFGS: 112 16:13:07 -6.180669 0.031906 BFGS: 113 16:13:07 -6.184773 0.019756 BFGS: 114 16:13:07 -6.185247 0.014911 BFGS: 115 16:13:07 -6.185794 0.003404 BFGS: 116 16:13:07 -6.185836 0.000638 BFGS: 117 16:13:07 -6.185837 0.000103 BFGS: 118 16:13:07 -6.185837 0.000009 BFGS: 119 16:13:08 -6.185837 0.000001 BFGS: 120 16:13:08 -6.185837 0.000000 BFGS: 121 16:13:08 -6.185837 0.000000 Minimization converged after 121 steps. Maximum force component: 1.865295529679963e-09 eV/Angstrom Maximum stress component: 2.3478543257782776e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[8.50060350e-01 5.16727016e-01 8.33333333e-02] [4.83272984e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 1.49939650e-01 8.33333333e-02] [5.16727016e-01 8.50060350e-01 4.16666667e-01] [1.49939650e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.83272984e-01 4.16666667e-01] [1.83393683e-01 1.83393683e-01 7.50000000e-01] [8.16606317e-01 5.15960499e-11 7.50000000e-01] [1.00000000e+00 8.16606317e-01 7.50000000e-01] [1.49939650e-01 4.83272984e-01 9.16666667e-01] [5.16727016e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 8.50060350e-01 9.16666667e-01] [8.16606317e-01 8.16606317e-01 2.50000000e-01] [1.83393683e-01 1.00000000e+00 2.50000000e-01] [5.15967104e-11 1.83393683e-01 2.50000000e-01] [4.83272984e-01 1.49939650e-01 5.83333333e-01] [8.50060350e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.16727016e-01 5.83333333e-01]] cellpar = Cell([[9.939238285283494, 1.606591936726863e-11, -3.740328616963211e-17], [-4.969619142655663, 8.607632849314347, 5.550273333005685e-16], [-1.9149364092368216e-17, 3.5060249078238787e-15, 5.265901081528327]]) forces = [[ 4.32089336e-10 1.86529553e-09 2.47341494e-10] [-1.83143798e-09 -5.58447424e-10 2.47341494e-10] [ 1.39934865e-09 -1.30684811e-09 2.47341494e-10] [ 4.32089336e-10 1.86529553e-09 2.47341494e-10] [-1.83143798e-09 -5.58447424e-10 2.47341494e-10] [ 1.39934865e-09 -1.30684811e-09 2.47341494e-10] [ 4.32089336e-10 1.86529553e-09 2.47341494e-10] [-1.83143798e-09 -5.58447424e-10 2.47341494e-10] [ 1.39934865e-09 -1.30684811e-09 2.47341494e-10] [-4.32089336e-10 -1.86529553e-09 -2.47341494e-10] [ 1.83143798e-09 5.58447424e-10 -2.47341494e-10] [-1.39934865e-09 1.30684811e-09 -2.47341494e-10] [-4.32089336e-10 -1.86529553e-09 -2.47341494e-10] [ 1.83143798e-09 5.58447424e-10 -2.47341494e-10] [-1.39934865e-09 1.30684811e-09 -2.47341494e-10] [-4.32089336e-10 -1.86529553e-09 -2.47341494e-10] [ 1.83143798e-09 5.58447424e-10 -2.47341494e-10] [-1.39934865e-09 1.30684811e-09 -2.47341494e-10]] stress = [-1.43353588e-10 -1.43353588e-10 2.34785433e-10 1.59000087e-25 2.74461945e-26 1.09504644e-26] energy per atom = -0.34365760683875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR6_148_f, while relaxed is A_hR6_167_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.