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 13:16:58 -30.642246 0.510165 BFGS: 1 13:16:58 -30.657362 0.344651 BFGS: 2 13:16:59 -30.670634 0.070252 BFGS: 3 13:16:59 -30.670793 0.067872 BFGS: 4 13:16:59 -30.671591 0.043696 BFGS: 5 13:16:59 -30.671785 0.034428 BFGS: 6 13:16:59 -30.671830 0.020168 BFGS: 7 13:16:59 -30.671838 0.016162 BFGS: 8 13:16:59 -30.671860 0.012769 BFGS: 9 13:16:59 -30.671917 0.024465 BFGS: 10 13:16:59 -30.672128 0.054177 BFGS: 11 13:16:59 -30.673010 0.136802 BFGS: 12 13:16:59 -30.677018 0.180903 BFGS: 13 13:16:59 -30.685388 0.208320 BFGS: 14 13:16:59 -30.698631 0.227795 BFGS: 15 13:16:59 -30.716824 0.242203 BFGS: 16 13:16:59 -30.739631 0.252515 BFGS: 17 13:16:59 -30.766402 0.259148 BFGS: 18 13:16:59 -30.796289 0.275569 BFGS: 19 13:16:59 -30.828354 0.309743 BFGS: 20 13:16:59 -30.861639 0.329211 BFGS: 21 13:16:59 -30.895214 0.333783 BFGS: 22 13:16:59 -30.928208 0.323818 BFGS: 23 13:16:59 -30.959867 0.300942 BFGS: 24 13:16:59 -30.989474 0.266573 BFGS: 25 13:16:59 -31.016345 0.222012 BFGS: 26 13:16:59 -31.039825 0.197572 BFGS: 27 13:16:59 -31.059285 0.175306 BFGS: 28 13:16:59 -31.074111 0.147797 BFGS: 29 13:16:59 -31.083695 0.112986 BFGS: 30 13:16:59 -31.087411 0.091982 BFGS: 31 13:16:59 -31.087655 0.075958 BFGS: 32 13:16:59 -31.088085 0.004971 BFGS: 33 13:16:59 -31.088089 0.000688 BFGS: 34 13:16:59 -31.088089 0.000026 BFGS: 35 13:16:59 -31.088089 0.000001 BFGS: 36 13:16:59 -31.088089 0.000000 Minimization converged after 36 steps. Maximum force component: 9.24527548785204e-10 eV/Angstrom Maximum stress component: 2.0117883708942137e-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, -1.4337700739968649e-19, -8.012451123492002e-27], [-1.5978723481808008, 2.767596091058534, -1.6024902246322567e-26], [-2.9761439559735177e-26, -8.591387570117056e-26, 11.590396702767666]]) forces = [[-5.25207928e-32 9.09686816e-32 3.80967118e-31] [ 5.25207928e-32 -9.09686816e-32 -7.61934236e-31] [-2.62606338e-31 1.81930510e-31 9.24527549e-10] [ 2.56036491e-31 -7.96044494e-32 9.24527549e-10] [ 1.57564752e-31 -1.81930510e-31 -9.24527549e-10] [-2.54395216e-31 7.67616781e-32 -9.24527549e-10]] stress = [-3.21530744e-11 -3.21530744e-11 2.01178837e-10 3.53094049e-35 -3.42727965e-34 7.95467006e-27] energy per atom = -5.181348241936534 =============================================== ==== 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 13:17:00 -30.702556 0.599074 BFGS: 1 13:17:00 -30.720942 0.444681 BFGS: 2 13:17:00 -30.744415 0.402996 BFGS: 3 13:17:00 -30.748034 0.460315 BFGS: 4 13:17:00 -30.774550 0.731244 BFGS: 5 13:17:00 -30.798502 0.901937 BFGS: 6 13:17:00 -30.821688 1.014990 BFGS: 7 13:17:00 -30.844205 1.083826 BFGS: 8 13:17:00 -30.866003 1.113883 BFGS: 9 13:17:00 -30.887106 1.107529 BFGS: 10 13:17:00 -30.907642 1.065561 BFGS: 11 13:17:00 -30.927830 0.987772 BFGS: 12 13:17:00 -30.947939 0.873205 BFGS: 13 13:17:00 -30.968246 0.720310 BFGS: 14 13:17:00 -30.988958 0.527160 BFGS: 15 13:17:00 -31.010122 0.537246 BFGS: 16 13:17:00 -31.031521 0.533862 BFGS: 17 13:17:00 -31.051144 0.452764 BFGS: 18 13:17:00 -31.065476 0.322248 BFGS: 19 13:17:00 -31.081000 0.215176 BFGS: 20 13:17:00 -31.086707 0.093013 BFGS: 21 13:17:00 -31.087981 0.014426 BFGS: 22 13:17:00 -31.088085 0.004610 BFGS: 23 13:17:00 -31.088089 0.001105 BFGS: 24 13:17:00 -31.088089 0.000116 BFGS: 25 13:17:00 -31.088089 0.000011 BFGS: 26 13:17:00 -31.088089 0.000001 BFGS: 27 13:17:00 -31.088089 0.000000 BFGS: 28 13:17:00 -31.088089 0.000000 Minimization converged after 28 steps. Maximum force component: 8.039975592116283e-10 eV/Angstrom Maximum stress component: 3.516967129210094e-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([[3.195744696590153, -1.6632450026338154e-18, 8.945652515702922e-29], [-1.5978723482950765, 2.7675960912564666, 1.789130500301833e-28], [3.337672380191938e-28, 9.635029902468214e-28, 11.590396699601284]]) forces = [[-1.44432180e-31 6.82265112e-32 -1.42862669e-31] [ 1.83822775e-31 -1.36453022e-31 -5.88072960e-60] [ 1.31301750e-32 6.82264443e-32 -8.03997559e-10] [-1.03400334e-31 1.79094525e-31 -8.03997559e-10] [-1.31301750e-32 -6.82264443e-32 8.03997559e-10] [ 1.05041609e-31 -1.81937296e-31 8.03997559e-10]] stress = [ 2.96257186e-11 2.96257186e-11 -3.51696713e-11 -2.55600493e-34 8.87596021e-34 4.37379265e-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