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 13:27:14 -45.982309 0.4555 BFGS: 1 13:27:14 -45.999582 0.3290 BFGS: 2 13:27:14 -46.017872 0.0954 BFGS: 3 13:27:14 -46.018158 0.1076 BFGS: 4 13:27:14 -46.021544 0.2162 BFGS: 5 13:27:14 -46.027818 0.3628 BFGS: 6 13:27:14 -46.034632 0.4773 BFGS: 7 13:27:14 -46.041677 0.5847 BFGS: 8 13:27:14 -46.047664 0.6904 BFGS: 9 13:27:14 -46.056289 0.7524 BFGS: 10 13:27:14 -46.065661 0.7928 BFGS: 11 13:27:14 -46.075669 0.8088 BFGS: 12 13:27:14 -46.086280 0.7959 BFGS: 13 13:27:14 -46.097323 0.7496 BFGS: 14 13:27:14 -46.108310 0.6721 BFGS: 15 13:27:14 -46.118571 0.7565 BFGS: 16 13:27:14 -46.128348 0.8325 BFGS: 17 13:27:14 -46.139988 0.8922 BFGS: 18 13:27:14 -46.155697 0.9330 BFGS: 19 13:27:14 -46.176165 0.9565 BFGS: 20 13:27:14 -46.201288 0.9647 BFGS: 21 13:27:14 -46.230781 0.9587 BFGS: 22 13:27:15 -46.264299 0.9393 BFGS: 23 13:27:15 -46.301458 0.9068 BFGS: 24 13:27:15 -46.341766 0.8616 BFGS: 25 13:27:15 -46.384591 0.8034 BFGS: 26 13:27:15 -46.429052 0.7322 BFGS: 27 13:27:15 -46.474008 0.6475 BFGS: 28 13:27:15 -46.517910 0.5489 BFGS: 29 13:27:15 -46.558872 0.4355 BFGS: 30 13:27:15 -46.594250 0.3139 BFGS: 31 13:27:15 -46.620611 0.2235 BFGS: 32 13:27:15 -46.630785 0.1093 BFGS: 33 13:27:15 -46.631543 0.0662 BFGS: 34 13:27:15 -46.632087 0.0063 BFGS: 35 13:27:15 -46.632068 0.0121 BFGS: 36 13:27:15 -46.632134 0.0006 BFGS: 37 13:27:15 -46.632134 0.0001 BFGS: 38 13:27:15 -46.632134 0.0000 BFGS: 39 13:27:15 -46.632134 0.0000 BFGS: 40 13:27:15 -46.632134 0.0000 BFGS: 41 13:27:15 -46.632134 0.0000 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 13:27:16 -45.971775 0.4614 BFGS: 1 13:27:16 -45.988697 0.3264 BFGS: 2 13:27:16 -46.005609 0.0558 BFGS: 3 13:27:16 -46.005710 0.0551 BFGS: 4 13:27:16 -46.006257 0.0382 BFGS: 5 13:27:16 -46.006539 0.0218 BFGS: 6 13:27:16 -46.006649 0.0077 BFGS: 7 13:27:16 -46.006658 0.0012 BFGS: 8 13:27:16 -46.006658 0.0002 BFGS: 9 13:27:16 -46.006658 0.0002 BFGS: 10 13:27:16 -46.006658 0.0002 BFGS: 11 13:27:16 -46.006658 0.0002 BFGS: 12 13:27:16 -46.006658 0.0002 BFGS: 13 13:27:16 -46.006658 0.0004 BFGS: 14 13:27:16 -46.006658 0.0008 BFGS: 15 13:27:16 -46.006658 0.0014 BFGS: 16 13:27:16 -46.006658 0.0024 BFGS: 17 13:27:16 -46.006659 0.0050 BFGS: 18 13:27:16 -46.006683 0.0206 BFGS: 19 13:27:16 -46.006853 0.0318 BFGS: 20 13:27:16 -46.007438 0.0390 BFGS: 21 13:27:16 -46.008841 0.0427 BFGS: 22 13:27:16 -46.011572 0.0540 BFGS: 23 13:27:16 -46.016181 0.0858 BFGS: 24 13:27:16 -46.023189 0.1248 BFGS: 25 13:27:16 -46.033017 0.1691 BFGS: 26 13:27:16 -46.045950 0.2166 BFGS: 27 13:27:16 -46.062115 0.2651 BFGS: 28 13:27:16 -46.081491 0.3123 BFGS: 29 13:27:16 -46.103926 0.3566 BFGS: 30 13:27:16 -46.129163 0.3966 BFGS: 31 13:27:16 -46.156871 0.4314 BFGS: 32 13:27:16 -46.186665 0.4602 BFGS: 33 13:27:16 -46.218131 0.4827 BFGS: 34 13:27:16 -46.250841 0.4987 BFGS: 35 13:27:16 -46.284366 0.5081 BFGS: 36 13:27:16 -46.318281 0.5109 BFGS: 37 13:27:16 -46.352176 0.5074 BFGS: 38 13:27:16 -46.385660 0.4978 BFGS: 39 13:27:16 -46.418359 0.4824 BFGS: 40 13:27:16 -46.449912 0.4614 BFGS: 41 13:27:16 -46.479971 0.4351 BFGS: 42 13:27:16 -46.508202 0.4037 BFGS: 43 13:27:16 -46.534284 0.3675 BFGS: 44 13:27:16 -46.557904 0.3266 BFGS: 45 13:27:16 -46.578763 0.2813 BFGS: 46 13:27:16 -46.596569 0.2317 BFGS: 47 13:27:16 -46.611037 0.1782 BFGS: 48 13:27:16 -46.621890 0.1209 BFGS: 49 13:27:16 -46.628860 0.0680 BFGS: 50 13:27:16 -46.631689 0.0668 BFGS: 51 13:27:16 -46.631787 0.0632 BFGS: 52 13:27:16 -46.631860 0.0561 BFGS: 53 13:27:16 -46.632029 0.0293 BFGS: 54 13:27:16 -46.632111 0.0080 BFGS: 55 13:27:16 -46.632133 0.0013 BFGS: 56 13:27:16 -46.632134 0.0004 BFGS: 57 13:27:16 -46.632134 0.0000 BFGS: 58 13:27:16 -46.632134 0.0000 BFGS: 59 13:27:16 -46.632134 0.0000 BFGS: 60 13:27:16 -46.632134 0.0000 BFGS: 61 13:27:16 -46.632134 0.0000 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 13:27:18 -46.060537 0.6505 BFGS: 1 13:27:18 -46.092846 0.4867 BFGS: 2 13:27:18 -46.135066 0.4417 BFGS: 3 13:27:18 -46.139067 0.4876 BFGS: 4 13:27:18 -46.166275 0.6829 BFGS: 5 13:27:18 -46.191595 0.8120 BFGS: 6 13:27:18 -46.216723 0.9067 BFGS: 7 13:27:18 -46.241788 0.9778 BFGS: 8 13:27:18 -46.266686 1.0298 BFGS: 9 13:27:18 -46.291278 1.0649 BFGS: 10 13:27:18 -46.315438 1.0844 BFGS: 11 13:27:18 -46.339060 1.0891 BFGS: 12 13:27:18 -46.362065 1.0795 BFGS: 13 13:27:18 -46.384400 1.0556 BFGS: 14 13:27:18 -46.406034 1.0176 BFGS: 15 13:27:18 -46.426959 0.9651 BFGS: 16 13:27:18 -46.447185 0.8979 BFGS: 17 13:27:18 -46.466739 0.8155 BFGS: 18 13:27:18 -46.485664 0.7170 BFGS: 19 13:27:18 -46.504019 0.6015 BFGS: 20 13:27:18 -46.521879 0.4679 BFGS: 21 13:27:18 -46.539348 0.4554 BFGS: 22 13:27:18 -46.556601 0.4700 BFGS: 23 13:27:18 -46.574041 0.4590 BFGS: 24 13:27:18 -46.590363 0.3973 BFGS: 25 13:27:18 -46.604408 0.2953 BFGS: 26 13:27:18 -46.620201 0.2232 BFGS: 27 13:27:18 -46.628007 0.1257 BFGS: 28 13:27:18 -46.631163 0.0349 BFGS: 29 13:27:18 -46.631990 0.0234 BFGS: 30 13:27:18 -46.632124 0.0091 BFGS: 31 13:27:19 -46.632134 0.0013 BFGS: 32 13:27:19 -46.632134 0.0001 BFGS: 33 13:27:19 -46.632134 0.0000 BFGS: 34 13:27:19 -46.632134 0.0000 BFGS: 35 13:27:19 -46.632134 0.0000 BFGS: 36 13:27:19 -46.632134 0.0000 BFGS: 37 13:27:19 -46.632134 0.0000 BFGS: 38 13:27:19 -46.632134 0.0000 BFGS: 39 13:27:19 -46.632134 0.0000 BFGS: 40 13:27:19 -46.632134 0.0000 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