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 10:55:15 10.794156 5.568251 BFGS: 1 10:55:15 8.270932 4.566263 BFGS: 2 10:55:15 6.220570 3.731820 BFGS: 3 10:55:15 4.560207 3.040279 BFGS: 4 10:55:15 3.221061 2.470513 BFGS: 5 10:55:15 2.143946 2.003473 BFGS: 6 10:55:15 1.281478 1.623241 BFGS: 7 10:55:15 0.594242 1.315667 BFGS: 8 10:55:15 0.048750 1.067936 BFGS: 9 10:55:15 -0.382745 0.868934 BFGS: 10 10:55:15 -0.723013 0.709180 BFGS: 11 10:55:15 -0.990506 0.580582 BFGS: 12 10:55:15 -1.199895 0.476095 BFGS: 13 10:55:15 -1.362510 0.389353 BFGS: 14 10:55:15 -1.486709 0.314478 BFGS: 15 10:55:15 -1.578317 0.295013 BFGS: 16 10:55:15 -1.641365 0.321014 BFGS: 17 10:55:16 -1.679450 0.337688 BFGS: 18 10:55:16 -1.697903 0.343336 BFGS: 19 10:55:16 -1.706619 0.341231 BFGS: 20 10:55:16 -1.740546 0.321060 BFGS: 21 10:55:16 -1.774447 0.295785 BFGS: 22 10:55:16 -1.810427 0.271573 BFGS: 23 10:55:16 -1.848507 0.248634 BFGS: 24 10:55:16 -1.887301 0.226487 BFGS: 25 10:55:16 -1.924655 0.204164 BFGS: 26 10:55:16 -1.957880 0.180391 BFGS: 27 10:55:16 -1.984337 0.154158 BFGS: 28 10:55:16 -2.002039 0.125174 BFGS: 29 10:55:16 -2.010462 0.184495 BFGS: 30 10:55:16 -2.013545 0.202440 BFGS: 31 10:55:16 -2.026217 0.234540 BFGS: 32 10:55:16 -2.041155 0.242215 BFGS: 33 10:55:16 -2.057905 0.228885 BFGS: 34 10:55:16 -2.074991 0.199519 BFGS: 35 10:55:16 -2.090728 0.158565 BFGS: 36 10:55:16 -2.103645 0.109093 BFGS: 37 10:55:16 -2.112643 0.143745 BFGS: 38 10:55:17 -2.116446 0.155363 BFGS: 39 10:55:17 -2.123715 0.166113 BFGS: 40 10:55:17 -2.135171 0.171470 BFGS: 41 10:55:17 -2.148469 0.169775 BFGS: 42 10:55:17 -2.163015 0.160364 BFGS: 43 10:55:17 -2.178733 0.141881 BFGS: 44 10:55:17 -2.194173 0.127937 BFGS: 45 10:55:17 -2.208911 0.125188 BFGS: 46 10:55:17 -2.221641 0.124936 BFGS: 47 10:55:17 -2.226967 0.124287 BFGS: 48 10:55:17 -2.229253 0.123657 BFGS: 49 10:55:17 -2.241653 0.116397 BFGS: 50 10:55:17 -2.256218 0.156512 BFGS: 51 10:55:17 -2.275879 0.184263 BFGS: 52 10:55:17 -2.292140 0.179469 BFGS: 53 10:55:17 -2.301421 0.143464 BFGS: 54 10:55:17 -2.303941 0.113919 BFGS: 55 10:55:17 -2.304259 0.107569 BFGS: 56 10:55:18 -2.304970 0.101614 BFGS: 57 10:55:18 -2.308512 0.085077 BFGS: 58 10:55:18 -2.312413 0.074757 BFGS: 59 10:55:18 -2.316761 0.078987 BFGS: 60 10:55:18 -2.321457 0.085005 BFGS: 61 10:55:18 -2.326409 0.090033 BFGS: 62 10:55:18 -2.331551 0.094386 BFGS: 63 10:55:18 -2.336833 0.098246 BFGS: 64 10:55:18 -2.342221 0.101722 BFGS: 65 10:55:18 -2.347690 0.104880 BFGS: 66 10:55:18 -2.353223 0.107759 BFGS: 67 10:55:18 -2.358808 0.110376 BFGS: 68 10:55:18 -2.364433 0.112743 BFGS: 69 10:55:18 -2.370090 0.114864 BFGS: 70 10:55:18 -2.375768 0.116739 BFGS: 71 10:55:18 -2.381458 0.118366 BFGS: 72 10:55:18 -2.387150 0.119740 BFGS: 73 10:55:18 -2.392833 0.120855 BFGS: 74 10:55:18 -2.398496 0.121701 BFGS: 75 10:55:19 -2.404127 0.122268 BFGS: 76 10:55:19 -2.409715 0.122545 BFGS: 77 10:55:19 -2.415247 0.122516 BFGS: 78 10:55:19 -2.420710 0.122168 BFGS: 79 10:55:19 -2.426091 0.121483 BFGS: 80 10:55:19 -2.431376 0.120444 BFGS: 81 10:55:19 -2.436552 0.119032 BFGS: 82 10:55:19 -2.441603 0.117227 BFGS: 83 10:55:19 -2.446515 0.115008 BFGS: 84 10:55:19 -2.451272 0.112355 BFGS: 85 10:55:19 -2.455859 0.109243 BFGS: 86 10:55:19 -2.460260 0.105650 BFGS: 87 10:55:19 -2.464460 0.101548 BFGS: 88 10:55:19 -2.468441 0.096908 BFGS: 89 10:55:19 -2.472190 0.091698 BFGS: 90 10:55:19 -2.475693 0.085879 BFGS: 91 10:55:19 -2.478936 0.079404 BFGS: 92 10:55:19 -2.481916 0.072215 BFGS: 93 10:55:19 -2.484636 0.064235 BFGS: 94 10:55:19 -2.487129 0.055355 BFGS: 95 10:55:19 -2.489506 0.049724 BFGS: 96 10:55:20 -2.492155 0.053255 BFGS: 97 10:55:20 -2.497057 0.056061 BFGS: 98 10:55:20 -2.502691 0.056705 BFGS: 99 10:55:20 -2.510934 0.053480 BFGS: 100 10:55:20 -2.520755 0.058200 BFGS: 101 10:55:20 -2.531001 0.072079 BFGS: 102 10:55:20 -2.540573 0.083239 BFGS: 103 10:55:20 -2.548993 0.092062 BFGS: 104 10:55:20 -2.556253 0.098716 BFGS: 105 10:55:20 -2.562772 0.103326 BFGS: 106 10:55:20 -2.568909 0.105795 BFGS: 107 10:55:20 -2.574905 0.106052 BFGS: 108 10:55:20 -2.580881 0.103963 BFGS: 109 10:55:20 -2.586854 0.099462 BFGS: 110 10:55:20 -2.592759 0.092506 BFGS: 111 10:55:20 -2.598481 0.083202 BFGS: 112 10:55:20 -2.603913 0.071834 BFGS: 113 10:55:20 -2.609016 0.068065 BFGS: 114 10:55:21 -2.613867 0.060962 BFGS: 115 10:55:21 -2.618563 0.049058 BFGS: 116 10:55:21 -2.622880 0.036583 BFGS: 117 10:55:21 -2.625151 0.046711 BFGS: 118 10:55:21 -2.626100 0.053433 BFGS: 119 10:55:21 -2.626527 0.057059 BFGS: 120 10:55:21 -2.626724 0.058568 BFGS: 121 10:55:21 -2.626819 0.059350 BFGS: 122 10:55:21 -2.626857 0.059427 BFGS: 123 10:55:21 -2.626890 0.059290 BFGS: 124 10:55:21 -2.626903 0.059149 BFGS: 125 10:55:21 -2.626976 0.058295 BFGS: 126 10:55:21 -2.627112 0.057038 BFGS: 127 10:55:21 -2.627498 0.054064 BFGS: 128 10:55:21 -2.628400 0.048328 BFGS: 129 10:55:21 -2.629705 0.041867 BFGS: 130 10:55:21 -2.631481 0.035046 BFGS: 131 10:55:21 -2.633693 0.031766 BFGS: 132 10:55:21 -2.636262 0.025933 BFGS: 133 10:55:21 -2.638946 0.016098 BFGS: 134 10:55:21 -2.640361 0.005492 BFGS: 135 10:55:22 -2.640539 0.003445 BFGS: 136 10:55:22 -2.640599 0.000388 BFGS: 137 10:55:22 -2.640600 0.000171 BFGS: 138 10:55:22 -2.640600 0.000036 BFGS: 139 10:55:22 -2.640600 0.000006 BFGS: 140 10:55:22 -2.640600 0.000001 BFGS: 141 10:55:22 -2.640600 0.000000 BFGS: 142 10:55:22 -2.640600 0.000000 BFGS: 143 10:55:22 -2.640600 0.000000 Minimization converged after 143 steps. Maximum force component: 4.710333060715882e-10 eV/Angstrom Maximum stress component: 2.853016790493822e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[2.43300477e-01 3.00252527e-32 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([[6.814143508274883, -2.1171449388993285e-17, -7.531918970964989e-39], [-3.4070717541374416, 5.901221383198887, -9.525933146693388e-40], [-5.448768971987907e-39, -1.6269685249420246e-37, 5.611450210626499]]) forces = [[-6.50229085e-11 2.01928291e-28 -4.61109760e-32] [ 3.25114542e-11 -5.63114906e-11 -1.84443904e-31] [ 3.25114542e-11 5.63114906e-11 9.22219519e-32] [-2.22147725e-10 -4.15645363e-10 -9.66618400e-11] [ 4.71033306e-10 1.54371086e-11 -9.66618400e-11] [-2.48885581e-10 4.00208255e-10 -9.66618400e-11] [-2.48885581e-10 -4.00208255e-10 9.66618400e-11] [-2.22147725e-10 4.15645363e-10 9.66618400e-11] [ 4.71033306e-10 -1.54371086e-11 9.66618400e-11]] stress = [-2.03321462e-11 -2.03321462e-11 -2.85301679e-11 3.41746571e-49 2.79219227e-49 -5.11966917e-27] energy per atom = -0.2933999701120166 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0