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 16:05:49 20.608091 5.6100 BFGS: 1 16:05:49 15.811284 4.6065 BFGS: 2 16:05:49 11.880500 3.7942 BFGS: 3 16:05:49 8.653840 3.1271 BFGS: 4 16:05:49 6.007569 2.5701 BFGS: 5 16:05:49 3.846152 2.1004 BFGS: 6 16:05:49 2.091661 1.7041 BFGS: 7 16:05:49 0.679174 1.3685 BFGS: 8 16:05:49 -0.443919 1.0820 BFGS: 9 16:05:49 -1.320063 0.8353 BFGS: 10 16:05:49 -1.983710 0.6214 BFGS: 11 16:05:49 -2.462864 0.4346 BFGS: 12 16:05:49 -2.780277 0.2725 BFGS: 13 16:05:49 -2.954999 0.1563 BFGS: 14 16:05:49 -3.005113 0.1205 BFGS: 15 16:05:49 -3.010040 0.1189 BFGS: 16 16:05:49 -3.027386 0.1301 BFGS: 17 16:05:49 -3.060218 0.1428 BFGS: 18 16:05:49 -3.108348 0.1450 BFGS: 19 16:05:49 -3.158170 0.1380 BFGS: 20 16:05:49 -3.209086 0.1287 BFGS: 21 16:05:49 -3.256767 0.1793 BFGS: 22 16:05:49 -3.299972 0.2454 BFGS: 23 16:05:49 -3.339427 0.3054 BFGS: 24 16:05:49 -3.376257 0.3568 BFGS: 25 16:05:49 -3.411727 0.3983 BFGS: 26 16:05:49 -3.447166 0.4284 BFGS: 27 16:05:49 -3.483393 0.4454 BFGS: 28 16:05:49 -3.520017 0.4481 BFGS: 29 16:05:49 -3.555686 0.4370 BFGS: 30 16:05:49 -3.588966 0.4153 BFGS: 31 16:05:49 -3.618427 0.3884 BFGS: 32 16:05:49 -3.643961 0.3604 BFGS: 33 16:05:49 -3.665706 0.3530 BFGS: 34 16:05:49 -3.722461 0.3416 BFGS: 35 16:05:49 -3.790847 0.3341 BFGS: 36 16:05:49 -3.866953 0.3259 BFGS: 37 16:05:49 -3.948195 0.3165 BFGS: 38 16:05:49 -4.032938 0.3056 BFGS: 39 16:05:49 -4.120011 0.2935 BFGS: 40 16:05:49 -4.208386 0.2966 BFGS: 41 16:05:49 -4.297138 0.3043 BFGS: 42 16:05:49 -4.385478 0.3106 BFGS: 43 16:05:49 -4.472843 0.3154 BFGS: 44 16:05:49 -4.559079 0.3187 BFGS: 45 16:05:49 -4.638903 0.3207 BFGS: 46 16:05:49 -4.711627 0.3219 BFGS: 47 16:05:49 -4.779960 0.3224 BFGS: 48 16:05:49 -4.851316 0.3212 BFGS: 49 16:05:49 -4.922796 0.3177 BFGS: 50 16:05:49 -4.993656 0.3250 BFGS: 51 16:05:49 -5.062826 0.3332 BFGS: 52 16:05:49 -5.129171 0.3362 BFGS: 53 16:05:49 -5.191413 0.3340 BFGS: 54 16:05:49 -5.248126 0.3269 BFGS: 55 16:05:49 -5.297758 0.3151 BFGS: 56 16:05:49 -5.338679 0.2993 BFGS: 57 16:05:49 -5.369454 0.2803 BFGS: 58 16:05:49 -5.390076 0.2633 BFGS: 59 16:05:49 -5.406192 0.2697 BFGS: 60 16:05:49 -5.470149 0.3170 BFGS: 61 16:05:49 -5.512438 0.3538 BFGS: 62 16:05:49 -5.549866 0.3727 BFGS: 63 16:05:49 -5.601431 0.3663 BFGS: 64 16:05:49 -5.645132 0.3485 BFGS: 65 16:05:49 -5.686835 0.3277 BFGS: 66 16:05:49 -5.725219 0.3055 BFGS: 67 16:05:49 -5.759199 0.2825 BFGS: 68 16:05:49 -5.788390 0.2586 BFGS: 69 16:05:49 -5.812739 0.2340 BFGS: 70 16:05:49 -5.832265 0.2180 BFGS: 71 16:05:49 -5.846991 0.2290 BFGS: 72 16:05:49 -5.856961 0.2409 BFGS: 73 16:05:49 -5.862346 0.2534 BFGS: 74 16:05:49 -5.863938 0.2599 BFGS: 75 16:05:49 -5.864742 0.2636 BFGS: 76 16:05:49 -5.865754 0.2676 BFGS: 77 16:05:49 -5.867493 0.2711 BFGS: 78 16:05:49 -5.871275 0.2735 BFGS: 79 16:05:49 -5.876139 0.2727 BFGS: 80 16:05:49 -5.882064 0.2691 BFGS: 81 16:05:49 -5.888844 0.2630 BFGS: 82 16:05:49 -5.896183 0.2545 BFGS: 83 16:05:49 -5.903687 0.2438 BFGS: 84 16:05:49 -5.910846 0.2308 BFGS: 85 16:05:49 -5.917018 0.2154 BFGS: 86 16:05:49 -5.921338 0.1971 BFGS: 87 16:05:49 -5.922488 0.1838 BFGS: 88 16:05:49 -5.922607 0.1824 BFGS: 89 16:05:49 -5.922749 0.1811 BFGS: 90 16:05:49 -5.922770 0.1815 BFGS: 91 16:05:49 -5.922795 0.1824 BFGS: 92 16:05:49 -5.922807 0.1827 BFGS: 93 16:05:49 -5.922892 0.1839 BFGS: 94 16:05:49 -5.923061 0.1854 BFGS: 95 16:05:49 -5.923556 0.1879 BFGS: 96 16:05:49 -5.924793 0.1914 BFGS: 97 16:05:49 -5.927369 0.1950 BFGS: 98 16:05:49 -5.931478 0.1975 BFGS: 99 16:05:49 -5.937471 0.1988 BFGS: 100 16:05:49 -5.945537 0.1989 BFGS: 101 16:05:49 -5.955786 0.1978 BFGS: 102 16:05:49 -5.968299 0.1954 BFGS: 103 16:05:49 -5.983148 0.1915 BFGS: 104 16:05:49 -6.000401 0.1859 BFGS: 105 16:05:49 -6.020110 0.1784 BFGS: 106 16:05:49 -6.042292 0.1686 BFGS: 107 16:05:49 -6.066888 0.1560 BFGS: 108 16:05:49 -6.093695 0.1396 BFGS: 109 16:05:49 -6.120281 0.1197 BFGS: 110 16:05:49 -6.144711 0.0962 BFGS: 111 16:05:49 -6.165628 0.0678 BFGS: 112 16:05:49 -6.180669 0.0319 BFGS: 113 16:05:49 -6.184773 0.0198 BFGS: 114 16:05:49 -6.185247 0.0149 BFGS: 115 16:05:49 -6.185794 0.0034 BFGS: 116 16:05:49 -6.185836 0.0006 BFGS: 117 16:05:49 -6.185837 0.0001 BFGS: 118 16:05:49 -6.185837 0.0000 BFGS: 119 16:05:49 -6.185837 0.0000 BFGS: 120 16:05:49 -6.185837 0.0000 BFGS: 121 16:05:49 -6.185837 0.0000 Minimization converged after 121 steps. Maximum force component: 1.8652951532782407e-09 eV/Angstrom Maximum stress component: 2.347853965368494e-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 5.15963620e-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] [5.15969226e-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([[9.93923828528349, 3.7772902124602256e-10, -3.7403286468114624e-17], [-4.969619142968872, 8.607632849133523, 5.550273329205458e-16], [-1.9149364188763047e-17, 3.5060249077576053e-15, 5.265901081528325]]) forces = [[ 4.32088343e-10 1.86529515e-09 2.47341242e-10] [-1.83143716e-09 -5.58448095e-10 2.47341242e-10] [ 1.39934882e-09 -1.30684706e-09 2.47341242e-10] [ 4.32088343e-10 1.86529515e-09 2.47341242e-10] [-1.83143716e-09 -5.58448095e-10 2.47341242e-10] [ 1.39934882e-09 -1.30684706e-09 2.47341242e-10] [ 4.32088343e-10 1.86529515e-09 2.47341242e-10] [-1.83143716e-09 -5.58448095e-10 2.47341242e-10] [ 1.39934882e-09 -1.30684706e-09 2.47341242e-10] [-4.32088343e-10 -1.86529515e-09 -2.47341242e-10] [ 1.83143716e-09 5.58448095e-10 -2.47341242e-10] [-1.39934882e-09 1.30684706e-09 -2.47341242e-10] [-4.32088343e-10 -1.86529515e-09 -2.47341242e-10] [ 1.83143716e-09 5.58448095e-10 -2.47341242e-10] [-1.39934882e-09 1.30684706e-09 -2.47341242e-10] [-4.32088343e-10 -1.86529515e-09 -2.47341242e-10] [ 1.83143716e-09 5.58448095e-10 -2.47341242e-10] [-1.39934882e-09 1.30684706e-09 -2.47341242e-10]] stress = [-1.43353554e-10 -1.43353554e-10 2.34785397e-10 1.59000055e-25 2.74461903e-26 -9.53237441e-26] energy per atom = -0.34365760683875024 =============================================== 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.