element(s): ['Mo', 'Se'] 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: 1 Parameter values for parameter set 0: ['3.3361778', '6.0737111', '0.66674444', '0.25067841', '0.416092'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Se', 'Se'] representative atom coordinates = [[0. 0. 0.66674444] [0. 0. 0.25067841] [0. 0. 0.416092 ]] spacegroup = 160 cell = [[3.3362, 0, 0], [-1.6681, 2.8892339521056, 0], [0, 0, 20.263]] ========================================= Step Time Energy fmax BFGS: 0 13:16:54 -134.744529 27.999616 BFGS: 1 13:16:54 -142.550590 19.380236 BFGS: 2 13:16:54 -147.099442 16.507705 BFGS: 3 13:16:54 -150.326668 15.034283 BFGS: 4 13:16:54 -153.254604 14.140464 BFGS: 5 13:16:54 -156.082435 12.998688 BFGS: 6 13:16:54 -158.849315 12.225241 BFGS: 7 13:16:54 -161.600270 13.129626 BFGS: 8 13:16:54 -164.347898 13.926155 BFGS: 9 13:16:54 -167.108272 14.711397 BFGS: 10 13:16:54 -169.896249 15.376063 BFGS: 11 13:16:54 -172.723031 15.983258 BFGS: 12 13:16:54 -175.601959 16.498761 BFGS: 13 13:16:54 -178.550957 16.975754 BFGS: 14 13:16:54 -181.561763 17.303769 BFGS: 15 13:16:54 -184.626695 17.512568 BFGS: 16 13:16:54 -187.713282 17.579840 BFGS: 17 13:16:54 -190.804072 17.517048 BFGS: 18 13:16:54 -193.893871 17.260787 BFGS: 19 13:16:55 -196.972140 17.947962 BFGS: 20 13:16:55 -200.024736 19.728076 BFGS: 21 13:16:55 -203.028172 21.430152 BFGS: 22 13:16:55 -205.952595 23.026624 BFGS: 23 13:16:55 -208.750164 24.465471 BFGS: 24 13:16:55 -211.355012 25.704503 BFGS: 25 13:16:55 -213.675968 26.671370 BFGS: 26 13:16:55 -215.590808 27.271650 BFGS: 27 13:16:55 -216.929705 27.339599 BFGS: 28 13:16:55 -217.467635 26.772869 BFGS: 29 13:16:55 -217.505044 26.726098 BFGS: 30 13:16:55 -218.516904 25.615599 BFGS: 31 13:16:55 -219.516765 24.378310 BFGS: 32 13:16:55 -220.515273 23.052316 BFGS: 33 13:16:55 -221.511631 21.668811 BFGS: 34 13:16:55 -222.508616 20.283576 BFGS: 35 13:16:55 -223.506572 18.868809 BFGS: 36 13:16:55 -224.499532 17.395174 BFGS: 37 13:16:56 -225.475002 15.812376 BFGS: 38 13:16:56 -226.416166 14.128841 BFGS: 39 13:16:56 -227.295032 12.308419 BFGS: 40 13:16:56 -228.078504 10.311358 BFGS: 41 13:16:56 -228.729148 10.402198 BFGS: 42 13:16:56 -229.205888 10.637018 BFGS: 43 13:16:56 -229.464407 10.810232 BFGS: 44 13:16:56 -229.507723 10.680635 BFGS: 45 13:16:56 -229.524235 10.477959 BFGS: 46 13:16:56 -229.568530 9.644180 BFGS: 47 13:16:57 -229.600771 9.114769 BFGS: 48 13:16:57 -229.713589 8.969629 BFGS: 49 13:16:57 -229.910869 9.415814 BFGS: 50 13:16:57 -230.341194 9.121050 BFGS: 51 13:16:57 -231.014083 7.198212 BFGS: 52 13:16:57 -231.547236 4.675527 BFGS: 53 13:16:57 -231.885859 3.199207 BFGS: 54 13:16:57 -232.062947 1.221035 BFGS: 55 13:16:57 -232.087362 0.342104 BFGS: 56 13:16:57 -232.089081 0.106391 BFGS: 57 13:16:58 -232.089239 0.008353 BFGS: 58 13:16:58 -232.089239 0.001080 BFGS: 59 13:16:58 -232.089239 0.000191 BFGS: 60 13:16:58 -232.089239 0.000073 BFGS: 61 13:16:58 -232.089239 0.000006 BFGS: 62 13:16:58 -232.089239 0.000001 BFGS: 63 13:16:58 -232.089239 0.000000 Minimization converged after 63 steps. Maximum force component: 8.077623909126474e-09 eV/Angstrom Maximum stress component: 3.008114602907375e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[1.28057472e-17 2.56114944e-17 6.66704010e-01] [6.66666667e-01 3.33333333e-01 3.73428573e-05] [3.33333333e-01 6.66666667e-01 3.33370676e-01] [2.87935867e-17 5.75871733e-17 2.13194714e-01] [6.66666667e-01 3.33333333e-01 5.46528048e-01] [3.33333333e-01 6.66666667e-01 8.79861381e-01] [2.24373698e-17 4.48747396e-17 4.53616126e-01] [6.66666667e-01 3.33333333e-01 7.86949460e-01] [3.33333333e-01 6.66666667e-01 1.20282793e-01]] cellpar = Cell([[2.902366261404855, -8.723270141106665e-17, -2.4678865112272775e-16], [-1.4511831307024274, 2.513522913463471, -2.4594545504443552e-15], [-1.889964778635848e-15, -2.0933991706463118e-14, 17.208584124662213]]) forces = [[-2.12755883e-25 -2.35656855e-24 1.93719351e-09] [-2.12755120e-25 -2.35656767e-24 1.93719351e-09] [-2.12756265e-25 -2.35656811e-24 1.93719351e-09] [-6.74383071e-25 -7.46974462e-24 6.14042941e-09] [-6.74383071e-25 -7.46974462e-24 6.14042941e-09] [-6.74382562e-25 -7.46974462e-24 6.14042941e-09] [ 8.87136009e-25 9.82631349e-24 -8.07762391e-09] [ 8.87136263e-25 9.82631349e-24 -8.07762391e-09] [ 8.87137790e-25 9.82631349e-24 -8.07762391e-09]] stress = [-3.00811460e-10 -3.00811460e-10 7.48290314e-11 -2.03978296e-25 -1.74005389e-25 3.38453422e-26] energy per atom = -25.787693263461293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0