element(s): ['Mo', 'S'] AFLOW prototype label: AB2_hR3_160_a_2a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.1983866', '6.4096354', '0.00022117896', '0.74354539', '0.59023343'] Parameter values for parameter set 1: ['3.2011012', '6.644083', '0.99989077', '0.74034895', '0.59276028'] Parameter values for parameter set 2: ['3.1994073', '6.1587315', '0.99989189', '0.74617118', '0.58693693'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S', 'S'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 2.2117896e-04] [0.0000000e+00 0.0000000e+00 7.4354539e-01] [0.0000000e+00 0.0000000e+00 5.9023343e-01]] spacegroup = 160 cell = [[3.1984, 0, 0], [-1.5992, 2.7698956514641, 0], [0, 0, 20.5005]] ========================================= Step Time Energy fmax BFGS: 0 16:25:22 -45.982309 0.455500 BFGS: 1 16:25:22 -45.999582 0.329030 BFGS: 2 16:25:23 -46.017872 0.095382 BFGS: 3 16:25:23 -46.018158 0.107642 BFGS: 4 16:25:23 -46.021544 0.216202 BFGS: 5 16:25:23 -46.027818 0.362800 BFGS: 6 16:25:23 -46.034632 0.477255 BFGS: 7 16:25:23 -46.041677 0.584656 BFGS: 8 16:25:23 -46.047664 0.690364 BFGS: 9 16:25:23 -46.056289 0.752380 BFGS: 10 16:25:23 -46.065661 0.792839 BFGS: 11 16:25:23 -46.075669 0.808826 BFGS: 12 16:25:24 -46.086280 0.795851 BFGS: 13 16:25:24 -46.097323 0.749595 BFGS: 14 16:25:24 -46.108310 0.672127 BFGS: 15 16:25:24 -46.118571 0.756480 BFGS: 16 16:25:24 -46.128348 0.832526 BFGS: 17 16:25:24 -46.139988 0.892190 BFGS: 18 16:25:24 -46.155697 0.932969 BFGS: 19 16:25:24 -46.176165 0.956496 BFGS: 20 16:25:24 -46.201288 0.964652 BFGS: 21 16:25:24 -46.230781 0.958655 BFGS: 22 16:25:25 -46.264299 0.939257 BFGS: 23 16:25:25 -46.301458 0.906836 BFGS: 24 16:25:25 -46.341766 0.861571 BFGS: 25 16:25:25 -46.384591 0.803398 BFGS: 26 16:25:25 -46.429052 0.732163 BFGS: 27 16:25:25 -46.474008 0.647469 BFGS: 28 16:25:25 -46.517910 0.548944 BFGS: 29 16:25:25 -46.558872 0.435472 BFGS: 30 16:25:25 -46.594250 0.313947 BFGS: 31 16:25:26 -46.620611 0.223550 BFGS: 32 16:25:26 -46.630785 0.109345 BFGS: 33 16:25:26 -46.631543 0.066233 BFGS: 34 16:25:26 -46.632087 0.006312 BFGS: 35 16:25:26 -46.632068 0.012056 BFGS: 36 16:25:26 -46.632134 0.000574 BFGS: 37 16:25:26 -46.632134 0.000062 BFGS: 38 16:25:26 -46.632134 0.000008 BFGS: 39 16:25:26 -46.632134 0.000005 BFGS: 40 16:25:26 -46.632134 0.000000 BFGS: 41 16:25:27 -46.632134 0.000000 Minimization converged after 41 steps. Maximum force component: 5.14440954541352e-10 eV/Angstrom Maximum stress component: 2.716426668656121e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[5.21445555e-33 0.00000000e+00 2.22221876e-04] [6.66666667e-01 3.33333333e-01 3.33555555e-01] [3.33333333e-01 6.66666667e-01 6.66888889e-01] [0.00000000e+00 1.00000000e+00 7.58740946e-01] [6.66666667e-01 3.33333333e-01 9.20742794e-02] [3.33333333e-01 6.66666667e-01 4.25407613e-01] [0.00000000e+00 0.00000000e+00 5.75036831e-01] [6.66666667e-01 3.33333333e-01 9.08370164e-01] [3.33333333e-01 6.66666667e-01 2.41703498e-01]] cellpar = Cell([[3.195744696504895, -9.625494961093616e-17, -1.4453424917351196e-16], [-1.597872348252448, 2.76759609118263, -2.142206408622247e-15], [-1.283141191368944e-15, -1.7622497356471854e-14, 17.38559505090955]]) forces = [[ 3.93584313e-27 5.40522011e-26 -5.33258072e-11] [ 3.93598318e-27 5.40522011e-26 -5.33258072e-11] [ 3.93584313e-27 5.40522011e-26 -5.33258072e-11] [-3.79682362e-26 -5.21450910e-25 5.14440955e-10] [-3.79682362e-26 -5.21450910e-25 5.14440955e-10] [-3.79682362e-26 -5.21450910e-25 5.14440955e-10] [ 3.40324281e-26 4.67398588e-25 -4.61115147e-10] [ 3.40325331e-26 4.67398466e-25 -4.61115147e-10] [ 3.40325331e-26 4.67398466e-25 -4.61115147e-10]] stress = [-1.65352584e-13 -1.65352584e-13 2.71642667e-11 3.64462107e-26 -2.45539780e-26 9.36145139e-29] energy per atom = -5.1813482419365195 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S', 'S'] representative atom coordinates = [[0. 0. 0.99989077] [0. 0. 0.74034895] [0. 0. 0.59276028]] spacegroup = 160 cell = [[3.2011, 0, 0], [-1.60055, 2.7722339200544, 0], [0, 0, 21.2684]] ========================================= Step Time Energy fmax BFGS: 0 16:25:39 -45.971775 0.461434 BFGS: 1 16:25:39 -45.988697 0.326382 BFGS: 2 16:25:39 -46.005609 0.055815 BFGS: 3 16:25:39 -46.005710 0.055078 BFGS: 4 16:25:39 -46.006257 0.038189 BFGS: 5 16:25:39 -46.006539 0.021786 BFGS: 6 16:25:40 -46.006649 0.007675 BFGS: 7 16:25:40 -46.006658 0.001153 BFGS: 8 16:25:40 -46.006658 0.000165 BFGS: 9 16:25:40 -46.006658 0.000156 BFGS: 10 16:25:40 -46.006658 0.000160 BFGS: 11 16:25:40 -46.006658 0.000171 BFGS: 12 16:25:40 -46.006658 0.000213 BFGS: 13 16:25:40 -46.006658 0.000427 BFGS: 14 16:25:40 -46.006658 0.000765 BFGS: 15 16:25:41 -46.006658 0.001350 BFGS: 16 16:25:41 -46.006658 0.002431 BFGS: 17 16:25:41 -46.006659 0.005042 BFGS: 18 16:25:41 -46.006683 0.020580 BFGS: 19 16:25:41 -46.006853 0.031841 BFGS: 20 16:25:41 -46.007438 0.038982 BFGS: 21 16:25:41 -46.008841 0.042669 BFGS: 22 16:25:41 -46.011572 0.054045 BFGS: 23 16:25:41 -46.016181 0.085793 BFGS: 24 16:25:41 -46.023189 0.124757 BFGS: 25 16:25:42 -46.033017 0.169117 BFGS: 26 16:25:42 -46.045950 0.216642 BFGS: 27 16:25:42 -46.062115 0.265057 BFGS: 28 16:25:42 -46.081491 0.312286 BFGS: 29 16:25:42 -46.103926 0.356592 BFGS: 30 16:25:42 -46.129163 0.396621 BFGS: 31 16:25:42 -46.156871 0.431384 BFGS: 32 16:25:42 -46.186665 0.460216 BFGS: 33 16:25:42 -46.218131 0.482714 BFGS: 34 16:25:43 -46.250841 0.498680 BFGS: 35 16:25:43 -46.284366 0.508068 BFGS: 36 16:25:43 -46.318281 0.510940 BFGS: 37 16:25:43 -46.352176 0.507429 BFGS: 38 16:25:43 -46.385660 0.497800 BFGS: 39 16:25:43 -46.418359 0.482376 BFGS: 40 16:25:43 -46.449912 0.461404 BFGS: 41 16:25:43 -46.479971 0.435117 BFGS: 42 16:25:43 -46.508202 0.403743 BFGS: 43 16:25:43 -46.534284 0.367502 BFGS: 44 16:25:44 -46.557904 0.326609 BFGS: 45 16:25:44 -46.578763 0.281276 BFGS: 46 16:25:44 -46.596569 0.231717 BFGS: 47 16:25:44 -46.611037 0.178172 BFGS: 48 16:25:44 -46.621890 0.120932 BFGS: 49 16:25:44 -46.628860 0.068041 BFGS: 50 16:25:44 -46.631689 0.066781 BFGS: 51 16:25:44 -46.631787 0.063219 BFGS: 52 16:25:44 -46.631860 0.056075 BFGS: 53 16:25:44 -46.632029 0.029340 BFGS: 54 16:25:45 -46.632111 0.007974 BFGS: 55 16:25:45 -46.632133 0.001317 BFGS: 56 16:25:45 -46.632134 0.000446 BFGS: 57 16:25:45 -46.632134 0.000038 BFGS: 58 16:25:45 -46.632134 0.000002 BFGS: 59 16:25:45 -46.632134 0.000000 BFGS: 60 16:25:45 -46.632134 0.000000 BFGS: 61 16:25:45 -46.632134 0.000000 Minimization converged after 61 steps. Maximum force component: 6.8092525575951e-09 eV/Angstrom Maximum stress component: 1.1016815631664196e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.00000000e+00 0.00000000e+00 9.99888889e-01] [6.66666667e-01 3.33333333e-01 3.33222222e-01] [3.33333333e-01 6.66666667e-01 6.66555556e-01] [0.00000000e+00 0.00000000e+00 7.58407613e-01] [6.66666667e-01 3.33333333e-01 9.17409464e-02] [3.33333333e-01 6.66666667e-01 4.25074280e-01] [1.63383335e-30 2.28027755e-30 5.74703498e-01] [6.66666667e-01 3.33333333e-01 9.08036831e-01] [3.33333333e-01 6.66666667e-01 2.41370165e-01]] cellpar = Cell([[3.1957446967591374, -2.0061955906507453e-18, 3.027319806332102e-16], [-1.5978723483795687, 2.7675960914028104, 1.7269143925862707e-15], [2.116058191664044e-15, 1.3963514863554007e-14, 17.38559504788754]]) forces = [[-8.28776617e-25 -5.46895859e-24 -6.80925256e-09] [-8.28776617e-25 -5.46895859e-24 -6.80925256e-09] [-8.28776617e-25 -5.46895859e-24 -6.80925256e-09] [ 5.17803772e-25 3.41689986e-24 4.25428984e-09] [ 5.17803667e-25 3.41689998e-24 4.25428984e-09] [ 5.17803667e-25 3.41689998e-24 4.25428984e-09] [ 3.10972951e-25 2.05205860e-24 2.55496272e-09] [ 3.10972951e-25 2.05205860e-24 2.55496272e-09] [ 3.10972951e-25 2.05205860e-24 2.55496272e-09]] stress = [ 1.10168156e-10 1.10168156e-10 -7.58568320e-11 5.16594099e-26 -1.59788490e-25 -2.40694986e-25] energy per atom = -5.181348241936543 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S', 'S'] representative atom coordinates = [[0. 0. 0.99989189] [0. 0. 0.74617118] [0. 0. 0.58693693]] spacegroup = 160 cell = [[3.1994, 0, 0], [-1.5997, 2.7707616768679, 0], [0, 0, 19.7043]] ========================================= Step Time Energy fmax BFGS: 0 16:25:58 -46.060537 0.650546 BFGS: 1 16:25:58 -46.092846 0.486673 BFGS: 2 16:25:59 -46.135066 0.441732 BFGS: 3 16:25:59 -46.139067 0.487561 BFGS: 4 16:25:59 -46.166275 0.682900 BFGS: 5 16:25:59 -46.191595 0.811979 BFGS: 6 16:25:59 -46.216723 0.906737 BFGS: 7 16:25:59 -46.241788 0.977822 BFGS: 8 16:25:59 -46.266686 1.029762 BFGS: 9 16:25:59 -46.291278 1.064854 BFGS: 10 16:25:59 -46.315438 1.084391 BFGS: 11 16:26:00 -46.339060 1.089129 BFGS: 12 16:26:00 -46.362065 1.079489 BFGS: 13 16:26:00 -46.384400 1.055648 BFGS: 14 16:26:00 -46.406034 1.017592 BFGS: 15 16:26:00 -46.426959 0.965138 BFGS: 16 16:26:00 -46.447185 0.897932 BFGS: 17 16:26:00 -46.466739 0.815450 BFGS: 18 16:26:00 -46.485664 0.716972 BFGS: 19 16:26:00 -46.504019 0.601541 BFGS: 20 16:26:01 -46.521879 0.467902 BFGS: 21 16:26:01 -46.539348 0.455372 BFGS: 22 16:26:01 -46.556601 0.470044 BFGS: 23 16:26:01 -46.574041 0.459025 BFGS: 24 16:26:01 -46.590363 0.397256 BFGS: 25 16:26:01 -46.604408 0.295326 BFGS: 26 16:26:01 -46.620201 0.223207 BFGS: 27 16:26:01 -46.628007 0.125748 BFGS: 28 16:26:02 -46.631163 0.034949 BFGS: 29 16:26:02 -46.631990 0.023372 BFGS: 30 16:26:02 -46.632124 0.009064 BFGS: 31 16:26:02 -46.632134 0.001349 BFGS: 32 16:26:02 -46.632134 0.000117 BFGS: 33 16:26:02 -46.632134 0.000015 BFGS: 34 16:26:02 -46.632134 0.000006 BFGS: 35 16:26:02 -46.632134 0.000003 BFGS: 36 16:26:02 -46.632134 0.000000 BFGS: 37 16:26:03 -46.632134 0.000000 BFGS: 38 16:26:03 -46.632134 0.000000 BFGS: 39 16:26:03 -46.632134 0.000000 BFGS: 40 16:26:03 -46.632134 0.000000 Minimization converged after 40 steps. Maximum force component: 4.063844770125042e-09 eV/Angstrom Maximum stress component: 1.0084554389261453e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[7.50304502e-21 0.00000000e+00 9.99888889e-01] [6.66666667e-01 3.33333333e-01 3.33222222e-01] [3.33333333e-01 6.66666667e-01 6.66555556e-01] [1.76162156e-17 0.00000000e+00 7.58407613e-01] [6.66666667e-01 3.33333333e-01 9.17409464e-02] [3.33333333e-01 6.66666667e-01 4.25074280e-01] [2.86673833e-17 0.00000000e+00 5.74703498e-01] [6.66666667e-01 3.33333333e-01 9.08036831e-01] [3.33333333e-01 6.66666667e-01 2.41370165e-01]] cellpar = Cell([[3.1957446966569765, 2.1092592595143953e-17, 2.193037361633437e-16], [-1.597872348328488, 2.767596091314336, 1.6741169647270447e-15], [1.7537409471799187e-15, 1.3189558032827184e-14, 17.385595048860534]]) forces = [[ 3.77963882e-25 2.84259574e-24 3.74691998e-09] [ 3.77963882e-25 2.84259574e-24 3.74691998e-09] [ 3.77963882e-25 2.84259574e-24 3.74691998e-09] [-4.09933316e-25 -3.08303019e-24 -4.06384477e-09] [-4.09933246e-25 -3.08303019e-24 -4.06384477e-09] [-4.09933526e-25 -3.08303006e-24 -4.06384477e-09] [ 3.19688041e-26 2.40434806e-25 3.16924794e-10] [ 3.19688041e-26 2.40434806e-25 3.16924794e-10] [ 3.19689442e-26 2.40434806e-25 3.16924794e-10]] stress = [ 1.00845544e-10 1.00845544e-10 9.82635584e-11 -2.31642081e-25 1.42091631e-25 -9.39256402e-26] energy per atom = -5.181348241936521 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0