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 15:44:07 10.794156 5.5683 BFGS: 1 15:44:07 8.270932 4.5663 BFGS: 2 15:44:07 6.220570 3.7318 BFGS: 3 15:44:07 4.560207 3.0403 BFGS: 4 15:44:07 3.221061 2.4705 BFGS: 5 15:44:07 2.143946 2.0035 BFGS: 6 15:44:07 1.281478 1.6232 BFGS: 7 15:44:07 0.594242 1.3157 BFGS: 8 15:44:07 0.048750 1.0679 BFGS: 9 15:44:07 -0.382745 0.8689 BFGS: 10 15:44:07 -0.723013 0.7092 BFGS: 11 15:44:07 -0.990506 0.5806 BFGS: 12 15:44:07 -1.199895 0.4761 BFGS: 13 15:44:07 -1.362510 0.3894 BFGS: 14 15:44:07 -1.486709 0.3145 BFGS: 15 15:44:07 -1.578317 0.2950 BFGS: 16 15:44:07 -1.641365 0.3210 BFGS: 17 15:44:07 -1.679450 0.3377 BFGS: 18 15:44:07 -1.697903 0.3433 BFGS: 19 15:44:07 -1.706619 0.3412 BFGS: 20 15:44:07 -1.740546 0.3211 BFGS: 21 15:44:07 -1.774447 0.2958 BFGS: 22 15:44:07 -1.810427 0.2716 BFGS: 23 15:44:07 -1.848507 0.2486 BFGS: 24 15:44:07 -1.887301 0.2265 BFGS: 25 15:44:07 -1.924655 0.2042 BFGS: 26 15:44:07 -1.957880 0.1804 BFGS: 27 15:44:07 -1.984337 0.1542 BFGS: 28 15:44:07 -2.002039 0.1252 BFGS: 29 15:44:07 -2.010462 0.1845 BFGS: 30 15:44:07 -2.013545 0.2024 BFGS: 31 15:44:07 -2.026217 0.2345 BFGS: 32 15:44:07 -2.041155 0.2422 BFGS: 33 15:44:07 -2.057905 0.2289 BFGS: 34 15:44:07 -2.074991 0.1995 BFGS: 35 15:44:07 -2.090728 0.1586 BFGS: 36 15:44:07 -2.103645 0.1091 BFGS: 37 15:44:08 -2.112643 0.1437 BFGS: 38 15:44:08 -2.116446 0.1554 BFGS: 39 15:44:08 -2.123715 0.1661 BFGS: 40 15:44:08 -2.135171 0.1715 BFGS: 41 15:44:08 -2.148469 0.1698 BFGS: 42 15:44:08 -2.163015 0.1604 BFGS: 43 15:44:08 -2.178733 0.1419 BFGS: 44 15:44:08 -2.194173 0.1279 BFGS: 45 15:44:08 -2.208911 0.1252 BFGS: 46 15:44:08 -2.221641 0.1249 BFGS: 47 15:44:08 -2.226967 0.1243 BFGS: 48 15:44:08 -2.229253 0.1237 BFGS: 49 15:44:08 -2.241653 0.1164 BFGS: 50 15:44:08 -2.256218 0.1565 BFGS: 51 15:44:08 -2.275879 0.1843 BFGS: 52 15:44:08 -2.292140 0.1795 BFGS: 53 15:44:08 -2.301421 0.1435 BFGS: 54 15:44:08 -2.303941 0.1139 BFGS: 55 15:44:08 -2.304259 0.1076 BFGS: 56 15:44:08 -2.304970 0.1016 BFGS: 57 15:44:08 -2.308512 0.0851 BFGS: 58 15:44:08 -2.312413 0.0748 BFGS: 59 15:44:08 -2.316761 0.0790 BFGS: 60 15:44:08 -2.321457 0.0850 BFGS: 61 15:44:08 -2.326409 0.0900 BFGS: 62 15:44:08 -2.331551 0.0944 BFGS: 63 15:44:08 -2.336833 0.0982 BFGS: 64 15:44:08 -2.342221 0.1017 BFGS: 65 15:44:08 -2.347690 0.1049 BFGS: 66 15:44:08 -2.353223 0.1078 BFGS: 67 15:44:08 -2.358808 0.1104 BFGS: 68 15:44:08 -2.364433 0.1127 BFGS: 69 15:44:08 -2.370090 0.1149 BFGS: 70 15:44:08 -2.375768 0.1167 BFGS: 71 15:44:08 -2.381458 0.1184 BFGS: 72 15:44:08 -2.387150 0.1197 BFGS: 73 15:44:08 -2.392833 0.1209 BFGS: 74 15:44:08 -2.398496 0.1217 BFGS: 75 15:44:08 -2.404127 0.1223 BFGS: 76 15:44:08 -2.409715 0.1225 BFGS: 77 15:44:08 -2.415247 0.1225 BFGS: 78 15:44:08 -2.420710 0.1222 BFGS: 79 15:44:08 -2.426091 0.1215 BFGS: 80 15:44:08 -2.431376 0.1204 BFGS: 81 15:44:08 -2.436552 0.1190 BFGS: 82 15:44:08 -2.441603 0.1172 BFGS: 83 15:44:08 -2.446515 0.1150 BFGS: 84 15:44:08 -2.451272 0.1124 BFGS: 85 15:44:08 -2.455859 0.1092 BFGS: 86 15:44:08 -2.460260 0.1056 BFGS: 87 15:44:08 -2.464460 0.1015 BFGS: 88 15:44:08 -2.468441 0.0969 BFGS: 89 15:44:08 -2.472190 0.0917 BFGS: 90 15:44:08 -2.475693 0.0859 BFGS: 91 15:44:08 -2.478936 0.0794 BFGS: 92 15:44:08 -2.481916 0.0722 BFGS: 93 15:44:08 -2.484636 0.0642 BFGS: 94 15:44:08 -2.487129 0.0554 BFGS: 95 15:44:08 -2.489506 0.0497 BFGS: 96 15:44:08 -2.492155 0.0533 BFGS: 97 15:44:08 -2.497057 0.0561 BFGS: 98 15:44:08 -2.502691 0.0567 BFGS: 99 15:44:08 -2.510934 0.0535 BFGS: 100 15:44:08 -2.520755 0.0582 BFGS: 101 15:44:08 -2.531001 0.0721 BFGS: 102 15:44:08 -2.540573 0.0832 BFGS: 103 15:44:08 -2.548993 0.0921 BFGS: 104 15:44:08 -2.556253 0.0987 BFGS: 105 15:44:08 -2.562772 0.1033 BFGS: 106 15:44:08 -2.568909 0.1058 BFGS: 107 15:44:08 -2.574905 0.1061 BFGS: 108 15:44:08 -2.580881 0.1040 BFGS: 109 15:44:08 -2.586854 0.0995 BFGS: 110 15:44:08 -2.592759 0.0925 BFGS: 111 15:44:08 -2.598481 0.0832 BFGS: 112 15:44:08 -2.603913 0.0718 BFGS: 113 15:44:08 -2.609016 0.0681 BFGS: 114 15:44:08 -2.613867 0.0610 BFGS: 115 15:44:08 -2.618563 0.0491 BFGS: 116 15:44:08 -2.622880 0.0366 BFGS: 117 15:44:08 -2.625151 0.0467 BFGS: 118 15:44:08 -2.626100 0.0534 BFGS: 119 15:44:08 -2.626527 0.0571 BFGS: 120 15:44:08 -2.626724 0.0586 BFGS: 121 15:44:08 -2.626819 0.0593 BFGS: 122 15:44:08 -2.626857 0.0594 BFGS: 123 15:44:08 -2.626890 0.0593 BFGS: 124 15:44:08 -2.626903 0.0591 BFGS: 125 15:44:08 -2.626976 0.0583 BFGS: 126 15:44:08 -2.627112 0.0570 BFGS: 127 15:44:08 -2.627498 0.0541 BFGS: 128 15:44:08 -2.628400 0.0483 BFGS: 129 15:44:08 -2.629705 0.0419 BFGS: 130 15:44:08 -2.631481 0.0350 BFGS: 131 15:44:08 -2.633693 0.0318 BFGS: 132 15:44:08 -2.636262 0.0259 BFGS: 133 15:44:08 -2.638946 0.0161 BFGS: 134 15:44:08 -2.640361 0.0055 BFGS: 135 15:44:08 -2.640539 0.0034 BFGS: 136 15:44:08 -2.640599 0.0004 BFGS: 137 15:44:08 -2.640600 0.0002 BFGS: 138 15:44:08 -2.640600 0.0000 BFGS: 139 15:44:08 -2.640600 0.0000 BFGS: 140 15:44:08 -2.640600 0.0000 BFGS: 141 15:44:08 -2.640600 0.0000 BFGS: 142 15:44:08 -2.640600 0.0000 BFGS: 143 15:44:08 -2.640600 0.0000 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