element(s): ['S'] AFLOW prototype label: A_hP9_154_ac Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7424', '0.50395772', '0.90352165', '0.68512983', '0.43745927', '0.77166469'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S'] representative atom coordinates = [[0.09647835 0. 0.66666667] [0.24767056 0.68512983 0.10499802]] spacegroup = 154 cell = [[8.7424, 0, 0], [-4.3712, 7.5711404900451, 0], [0, 0, 4.4058]] ========================================= Step Time Energy fmax BFGS: 0 15:50:55 10.794156 5.568251 BFGS: 1 15:50:56 8.270932 4.566263 BFGS: 2 15:50:56 6.220570 3.731820 BFGS: 3 15:50:56 4.560207 3.040279 BFGS: 4 15:50:56 3.221061 2.470513 BFGS: 5 15:50:56 2.143946 2.003473 BFGS: 6 15:50:56 1.281478 1.623241 BFGS: 7 15:50:56 0.594242 1.315667 BFGS: 8 15:50:56 0.048750 1.067936 BFGS: 9 15:50:56 -0.382745 0.868934 BFGS: 10 15:50:56 -0.723013 0.709180 BFGS: 11 15:50:56 -0.990506 0.580582 BFGS: 12 15:50:56 -1.199895 0.476095 BFGS: 13 15:50:56 -1.362510 0.389353 BFGS: 14 15:50:56 -1.486709 0.314478 BFGS: 15 15:50:56 -1.578317 0.295013 BFGS: 16 15:50:56 -1.641365 0.321014 BFGS: 17 15:50:56 -1.679450 0.337688 BFGS: 18 15:50:56 -1.697903 0.343336 BFGS: 19 15:50:56 -1.706619 0.341231 BFGS: 20 15:50:56 -1.740546 0.321060 BFGS: 21 15:50:56 -1.774447 0.295785 BFGS: 22 15:50:56 -1.810427 0.271573 BFGS: 23 15:50:56 -1.848507 0.248634 BFGS: 24 15:50:56 -1.887301 0.226487 BFGS: 25 15:50:56 -1.924655 0.204164 BFGS: 26 15:50:56 -1.957880 0.180391 BFGS: 27 15:50:56 -1.984337 0.154158 BFGS: 28 15:50:56 -2.002039 0.125174 BFGS: 29 15:50:56 -2.010462 0.184495 BFGS: 30 15:50:56 -2.013545 0.202440 BFGS: 31 15:50:56 -2.026217 0.234540 BFGS: 32 15:50:56 -2.041155 0.242215 BFGS: 33 15:50:56 -2.057905 0.228885 BFGS: 34 15:50:56 -2.074991 0.199519 BFGS: 35 15:50:56 -2.090728 0.158565 BFGS: 36 15:50:56 -2.103645 0.109093 BFGS: 37 15:50:56 -2.112643 0.143745 BFGS: 38 15:50:56 -2.116446 0.155363 BFGS: 39 15:50:56 -2.123715 0.166113 BFGS: 40 15:50:56 -2.135171 0.171470 BFGS: 41 15:50:56 -2.148469 0.169775 BFGS: 42 15:50:56 -2.163015 0.160364 BFGS: 43 15:50:56 -2.178733 0.141881 BFGS: 44 15:50:56 -2.194173 0.127937 BFGS: 45 15:50:56 -2.208911 0.125188 BFGS: 46 15:50:56 -2.221641 0.124936 BFGS: 47 15:50:56 -2.226967 0.124287 BFGS: 48 15:50:56 -2.229253 0.123657 BFGS: 49 15:50:56 -2.241653 0.116397 BFGS: 50 15:50:56 -2.256218 0.156512 BFGS: 51 15:50:56 -2.275879 0.184263 BFGS: 52 15:50:56 -2.292140 0.179469 BFGS: 53 15:50:56 -2.301421 0.143464 BFGS: 54 15:50:56 -2.303941 0.113919 BFGS: 55 15:50:56 -2.304259 0.107569 BFGS: 56 15:50:56 -2.304970 0.101614 BFGS: 57 15:50:56 -2.308512 0.085077 BFGS: 58 15:50:56 -2.312413 0.074757 BFGS: 59 15:50:56 -2.316761 0.078987 BFGS: 60 15:50:56 -2.321457 0.085005 BFGS: 61 15:50:56 -2.326409 0.090033 BFGS: 62 15:50:56 -2.331551 0.094386 BFGS: 63 15:50:56 -2.336833 0.098246 BFGS: 64 15:50:56 -2.342221 0.101722 BFGS: 65 15:50:56 -2.347690 0.104880 BFGS: 66 15:50:56 -2.353223 0.107759 BFGS: 67 15:50:56 -2.358808 0.110376 BFGS: 68 15:50:56 -2.364433 0.112743 BFGS: 69 15:50:56 -2.370090 0.114864 BFGS: 70 15:50:56 -2.375768 0.116739 BFGS: 71 15:50:56 -2.381458 0.118366 BFGS: 72 15:50:56 -2.387150 0.119740 BFGS: 73 15:50:56 -2.392833 0.120855 BFGS: 74 15:50:56 -2.398496 0.121701 BFGS: 75 15:50:56 -2.404127 0.122268 BFGS: 76 15:50:56 -2.409715 0.122545 BFGS: 77 15:50:56 -2.415247 0.122516 BFGS: 78 15:50:56 -2.420710 0.122168 BFGS: 79 15:50:56 -2.426091 0.121483 BFGS: 80 15:50:56 -2.431376 0.120444 BFGS: 81 15:50:56 -2.436552 0.119032 BFGS: 82 15:50:56 -2.441603 0.117227 BFGS: 83 15:50:56 -2.446515 0.115008 BFGS: 84 15:50:56 -2.451272 0.112355 BFGS: 85 15:50:56 -2.455859 0.109243 BFGS: 86 15:50:56 -2.460260 0.105650 BFGS: 87 15:50:56 -2.464460 0.101548 BFGS: 88 15:50:56 -2.468441 0.096908 BFGS: 89 15:50:56 -2.472190 0.091698 BFGS: 90 15:50:56 -2.475693 0.085879 BFGS: 91 15:50:56 -2.478936 0.079404 BFGS: 92 15:50:56 -2.481916 0.072215 BFGS: 93 15:50:56 -2.484636 0.064235 BFGS: 94 15:50:56 -2.487129 0.055355 BFGS: 95 15:50:56 -2.489506 0.049724 BFGS: 96 15:50:56 -2.492155 0.053255 BFGS: 97 15:50:56 -2.497057 0.056061 BFGS: 98 15:50:56 -2.502691 0.056705 BFGS: 99 15:50:56 -2.510934 0.053480 BFGS: 100 15:50:56 -2.520755 0.058200 BFGS: 101 15:50:56 -2.531001 0.072079 BFGS: 102 15:50:56 -2.540573 0.083239 BFGS: 103 15:50:56 -2.548993 0.092062 BFGS: 104 15:50:56 -2.556253 0.098716 BFGS: 105 15:50:56 -2.562772 0.103326 BFGS: 106 15:50:56 -2.568909 0.105795 BFGS: 107 15:50:56 -2.574905 0.106052 BFGS: 108 15:50:56 -2.580881 0.103963 BFGS: 109 15:50:56 -2.586854 0.099462 BFGS: 110 15:50:56 -2.592759 0.092506 BFGS: 111 15:50:56 -2.598481 0.083202 BFGS: 112 15:50:56 -2.603913 0.071834 BFGS: 113 15:50:56 -2.609016 0.068065 BFGS: 114 15:50:56 -2.613867 0.060962 BFGS: 115 15:50:56 -2.618563 0.049058 BFGS: 116 15:50:56 -2.622880 0.036583 BFGS: 117 15:50:56 -2.625151 0.046711 BFGS: 118 15:50:57 -2.626100 0.053433 BFGS: 119 15:50:57 -2.626527 0.057059 BFGS: 120 15:50:57 -2.626724 0.058568 BFGS: 121 15:50:57 -2.626819 0.059350 BFGS: 122 15:50:57 -2.626857 0.059427 BFGS: 123 15:50:57 -2.626890 0.059290 BFGS: 124 15:50:57 -2.626903 0.059149 BFGS: 125 15:50:57 -2.626976 0.058295 BFGS: 126 15:50:57 -2.627112 0.057038 BFGS: 127 15:50:57 -2.627498 0.054064 BFGS: 128 15:50:57 -2.628400 0.048328 BFGS: 129 15:50:57 -2.629705 0.041867 BFGS: 130 15:50:57 -2.631481 0.035046 BFGS: 131 15:50:57 -2.633693 0.031766 BFGS: 132 15:50:57 -2.636262 0.025933 BFGS: 133 15:50:57 -2.638946 0.016098 BFGS: 134 15:50:57 -2.640361 0.005492 BFGS: 135 15:50:57 -2.640539 0.003445 BFGS: 136 15:50:57 -2.640599 0.000388 BFGS: 137 15:50:57 -2.640600 0.000171 BFGS: 138 15:50:57 -2.640600 0.000036 BFGS: 139 15:50:57 -2.640600 0.000006 BFGS: 140 15:50:57 -2.640600 0.000001 BFGS: 141 15:50:57 -2.640600 0.000000 BFGS: 142 15:50:57 -2.640600 0.000000 BFGS: 143 15:50:57 -2.640600 0.000000 Minimization converged after 143 steps. Maximum force component: 4.71033801966563e-10 eV/Angstrom Maximum stress component: 2.853028992566677e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[2.43300477e-01 0.00000000e+00 6.66666670e-01] [1.00000000e+00 2.43300477e-01 3.33333337e-01] [7.56699523e-01 7.56699523e-01 3.33333343e-09] [1.81353237e-01 7.38715999e-01 1.30737957e-01] [2.61284001e-01 4.42637238e-01 7.97404624e-01] [5.57362762e-01 8.18646763e-01 4.64071291e-01] [7.38715999e-01 1.81353237e-01 8.69262049e-01] [4.42637238e-01 2.61284001e-01 2.02595383e-01] [8.18646763e-01 5.57362762e-01 5.35928716e-01]] cellpar = Cell([[6.814143508274889, 8.12138091332257e-18, -1.1633112286160794e-37], [-3.4070717541374447, 5.901221383198877, -2.9945113612144574e-37], [-6.191941314365873e-38, -9.363423969440503e-37, 5.611450210626497]]) forces = [[-6.50226572e-11 -7.74967193e-29 -3.68887808e-31] [ 3.25113286e-11 -5.63112729e-11 -1.84443904e-31] [ 3.25113286e-11 5.63112729e-11 -3.96752244e-48] [-2.22146921e-10 -4.15646400e-10 -9.66627689e-11] [ 4.71033802e-10 1.54383227e-11 -9.66627689e-11] [-2.48886881e-10 4.00208077e-10 -9.66627689e-11] [-2.48886881e-10 -4.00208077e-10 9.66627689e-11] [-2.22146921e-10 4.15646400e-10 9.66627689e-11] [ 4.71033802e-10 -1.54383227e-11 9.66627689e-11]] stress = [-2.03322565e-11 -2.03322565e-11 -2.85302899e-11 2.08914343e-48 1.78646561e-48 3.84957182e-28] energy per atom = -0.2933999701120165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0