element(s): ['Mo', 'S'] AFLOW prototype label: AB2_hP6_194_c_f Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.2022', '4.3403285', '0.63731291'] Parameter values for parameter set 1: ['3.2022', '4.1167947', '0.6308899'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.63731291]] spacegroup = 194 cell = [[3.2022, 0, 0], [-1.6011, 2.7731865479985, 0], [0, 0, 13.8986]] ========================================= Step Time Energy fmax BFGS: 0 13:27:22 -30.642246 0.5102 BFGS: 1 13:27:22 -30.657362 0.3447 BFGS: 2 13:27:22 -30.670634 0.0703 BFGS: 3 13:27:22 -30.670793 0.0679 BFGS: 4 13:27:22 -30.671591 0.0437 BFGS: 5 13:27:22 -30.671785 0.0344 BFGS: 6 13:27:22 -30.671830 0.0202 BFGS: 7 13:27:22 -30.671838 0.0162 BFGS: 8 13:27:22 -30.671860 0.0128 BFGS: 9 13:27:22 -30.671917 0.0245 BFGS: 10 13:27:22 -30.672128 0.0542 BFGS: 11 13:27:22 -30.673010 0.1368 BFGS: 12 13:27:22 -30.677018 0.1809 BFGS: 13 13:27:22 -30.685388 0.2083 BFGS: 14 13:27:22 -30.698631 0.2278 BFGS: 15 13:27:22 -30.716824 0.2422 BFGS: 16 13:27:22 -30.739631 0.2525 BFGS: 17 13:27:22 -30.766402 0.2591 BFGS: 18 13:27:22 -30.796289 0.2756 BFGS: 19 13:27:22 -30.828354 0.3097 BFGS: 20 13:27:22 -30.861639 0.3292 BFGS: 21 13:27:22 -30.895214 0.3338 BFGS: 22 13:27:22 -30.928208 0.3238 BFGS: 23 13:27:22 -30.959867 0.3009 BFGS: 24 13:27:22 -30.989474 0.2666 BFGS: 25 13:27:22 -31.016345 0.2220 BFGS: 26 13:27:22 -31.039825 0.1976 BFGS: 27 13:27:22 -31.059285 0.1753 BFGS: 28 13:27:22 -31.074111 0.1478 BFGS: 29 13:27:22 -31.083695 0.1130 BFGS: 30 13:27:22 -31.087411 0.0920 BFGS: 31 13:27:22 -31.087655 0.0760 BFGS: 32 13:27:22 -31.088085 0.0050 BFGS: 33 13:27:22 -31.088089 0.0007 BFGS: 34 13:27:22 -31.088089 0.0000 BFGS: 35 13:27:22 -31.088089 0.0000 BFGS: 36 13:27:22 -31.088089 0.0000 Minimization converged after 36 steps. Maximum force component: 9.245386841653964e-10 eV/Angstrom Maximum stress component: 2.011794037128175e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'S', 'S', 'S', 'S'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.61222191] [0.66666666 0.33333334 0.11222191] [0.66666666 0.33333334 0.38777809] [0.33333333 0.66666667 0.88777809]] cellpar = Cell([[3.1957446963616016, -1.3680186230718353e-18, -6.046511471445333e-26], [-1.5978723481808008, 2.767596091058536, -1.2093022942861733e-25], [-2.2459155498617585e-25, -6.483399736351664e-25, 11.590396702767665]]) forces = [[ 1.05041586e-31 -4.49656624e-50 -3.80967118e-31] [-1.10732186e-56 -3.19656287e-56 5.71450677e-31] [ 7.87632740e-32 -9.10203981e-32 9.24538684e-10] [-1.05059501e-31 -5.17165548e-35 9.24538684e-10] [-5.25028777e-32 9.10203981e-32 -9.24538684e-10] [ 1.05059501e-31 5.17165548e-35 -9.24538684e-10]] stress = [-3.21523017e-11 -3.21523017e-11 2.01179404e-10 3.22430421e-33 -1.01282527e-33 8.68310080e-27] energy per atom = -5.1813482419365355 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.6308899 ]] spacegroup = 194 cell = [[3.2022, 0, 0], [-1.6011, 2.7731865479985, 0], [0, 0, 13.1828]] ========================================= Step Time Energy fmax BFGS: 0 13:27:24 -30.702556 0.5991 BFGS: 1 13:27:24 -30.720942 0.4447 BFGS: 2 13:27:24 -30.744415 0.4030 BFGS: 3 13:27:24 -30.748034 0.4603 BFGS: 4 13:27:24 -30.774550 0.7312 BFGS: 5 13:27:24 -30.798502 0.9019 BFGS: 6 13:27:24 -30.821688 1.0150 BFGS: 7 13:27:24 -30.844205 1.0838 BFGS: 8 13:27:24 -30.866003 1.1139 BFGS: 9 13:27:24 -30.887106 1.1075 BFGS: 10 13:27:24 -30.907642 1.0656 BFGS: 11 13:27:24 -30.927830 0.9878 BFGS: 12 13:27:24 -30.947939 0.8732 BFGS: 13 13:27:24 -30.968246 0.7203 BFGS: 14 13:27:24 -30.988958 0.5272 BFGS: 15 13:27:24 -31.010122 0.5372 BFGS: 16 13:27:24 -31.031521 0.5339 BFGS: 17 13:27:24 -31.051144 0.4528 BFGS: 18 13:27:24 -31.065476 0.3222 BFGS: 19 13:27:24 -31.081000 0.2152 BFGS: 20 13:27:24 -31.086707 0.0930 BFGS: 21 13:27:24 -31.087981 0.0144 BFGS: 22 13:27:24 -31.088085 0.0046 BFGS: 23 13:27:24 -31.088089 0.0011 BFGS: 24 13:27:24 -31.088089 0.0001 BFGS: 25 13:27:24 -31.088089 0.0000 BFGS: 26 13:27:24 -31.088089 0.0000 BFGS: 27 13:27:24 -31.088089 0.0000 BFGS: 28 13:27:24 -31.088089 0.0000 Minimization converged after 28 steps. Maximum force component: 8.039926249121339e-10 eV/Angstrom Maximum stress component: 3.51694970948353e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'S', 'S', 'S', 'S'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.61222191] [0.66666666 0.33333334 0.11222191] [0.66666666 0.33333334 0.38777809] [0.33333333 0.66666667 0.88777809]] cellpar = Cell([[3.1957446965901544, 5.416829189607175e-18, -4.638195712363881e-28], [-1.5978723482950772, 2.7675960912564657, -9.276391351322306e-28], [-1.730536451408201e-27, -4.9956283829435926e-27, 11.590396699601282]]) forces = [[-3.67645550e-31 2.72906045e-31 -6.09815204e-59] [ 3.67645550e-31 -2.72906045e-31 6.09815204e-59] [-1.57562258e-31 -9.09683350e-32 -8.03992625e-10] [-9.19112674e-32 -2.27418239e-32 -8.03992625e-10] [-5.25209128e-32 9.09683350e-32 8.03992625e-10] [ 9.19112674e-32 2.27418239e-32 8.03992625e-10]] stress = [ 2.96258464e-11 2.96258464e-11 -3.51694971e-11 2.53217391e-34 -4.44722175e-34 2.34323354e-27] energy per atom = -5.181348241936532 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0