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 13:27:11 -134.744529 27.9996 BFGS: 1 13:27:11 -142.550590 19.3802 BFGS: 2 13:27:12 -147.099442 16.5077 BFGS: 3 13:27:12 -150.326668 15.0343 BFGS: 4 13:27:12 -153.254604 14.1405 BFGS: 5 13:27:12 -156.082435 12.9987 BFGS: 6 13:27:12 -158.849315 12.2252 BFGS: 7 13:27:12 -161.600270 13.1296 BFGS: 8 13:27:12 -164.347898 13.9262 BFGS: 9 13:27:12 -167.108272 14.7114 BFGS: 10 13:27:12 -169.896249 15.3761 BFGS: 11 13:27:12 -172.723031 15.9833 BFGS: 12 13:27:12 -175.601959 16.4988 BFGS: 13 13:27:12 -178.550957 16.9758 BFGS: 14 13:27:12 -181.561763 17.3038 BFGS: 15 13:27:12 -184.626695 17.5126 BFGS: 16 13:27:12 -187.713282 17.5798 BFGS: 17 13:27:12 -190.804072 17.5170 BFGS: 18 13:27:12 -193.893871 17.2608 BFGS: 19 13:27:12 -196.972140 17.9480 BFGS: 20 13:27:12 -200.024736 19.7281 BFGS: 21 13:27:12 -203.028172 21.4302 BFGS: 22 13:27:12 -205.952595 23.0266 BFGS: 23 13:27:12 -208.750164 24.4655 BFGS: 24 13:27:12 -211.355012 25.7045 BFGS: 25 13:27:12 -213.675968 26.6714 BFGS: 26 13:27:12 -215.590808 27.2717 BFGS: 27 13:27:12 -216.929705 27.3396 BFGS: 28 13:27:13 -217.467635 26.7729 BFGS: 29 13:27:13 -217.505044 26.7261 BFGS: 30 13:27:13 -218.516904 25.6156 BFGS: 31 13:27:13 -219.516765 24.3783 BFGS: 32 13:27:13 -220.515273 23.0523 BFGS: 33 13:27:14 -221.511631 21.6688 BFGS: 34 13:27:14 -222.508616 20.2836 BFGS: 35 13:27:14 -223.506572 18.8688 BFGS: 36 13:27:14 -224.499532 17.3952 BFGS: 37 13:27:14 -225.475002 15.8124 BFGS: 38 13:27:14 -226.416166 14.1288 BFGS: 39 13:27:14 -227.295032 12.3084 BFGS: 40 13:27:14 -228.078504 10.3114 BFGS: 41 13:27:14 -228.729148 10.4022 BFGS: 42 13:27:14 -229.205888 10.6370 BFGS: 43 13:27:14 -229.464407 10.8102 BFGS: 44 13:27:14 -229.507723 10.6806 BFGS: 45 13:27:14 -229.524235 10.4780 BFGS: 46 13:27:14 -229.568530 9.6442 BFGS: 47 13:27:15 -229.600771 9.1148 BFGS: 48 13:27:15 -229.713589 8.9696 BFGS: 49 13:27:15 -229.910869 9.4158 BFGS: 50 13:27:15 -230.341194 9.1211 BFGS: 51 13:27:15 -231.014083 7.1982 BFGS: 52 13:27:15 -231.547236 4.6755 BFGS: 53 13:27:15 -231.885859 3.1992 BFGS: 54 13:27:15 -232.062947 1.2210 BFGS: 55 13:27:15 -232.087362 0.3421 BFGS: 56 13:27:16 -232.089081 0.1064 BFGS: 57 13:27:16 -232.089239 0.0084 BFGS: 58 13:27:16 -232.089239 0.0011 BFGS: 59 13:27:16 -232.089239 0.0002 BFGS: 60 13:27:16 -232.089239 0.0001 BFGS: 61 13:27:16 -232.089239 0.0000 BFGS: 62 13:27:16 -232.089239 0.0000 BFGS: 63 13:27:16 -232.089239 0.0000 Minimization converged after 63 steps. Maximum force component: 8.0776972435495e-09 eV/Angstrom Maximum stress component: 3.007973612405721e-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 3.73428574e-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([[2.9023662614048567, 4.693649456480847e-17, -4.1797434592264873e-16], [-1.4511831307024283, 2.5135229134634716, -2.2661480485019353e-15], [-3.0226429878659818e-15, -2.0255336004866323e-14, 17.208584124662213]]) forces = [[-3.40289800e-25 -2.28035010e-24 1.93734612e-09] [-3.40289800e-25 -2.28035010e-24 1.93734612e-09] [-3.40289800e-25 -2.28035010e-24 1.93734612e-09] [-1.07853385e-24 -7.22748763e-24 6.14034659e-09] [-1.07853284e-24 -7.22748675e-24 6.14034659e-09] [-1.07853411e-24 -7.22748587e-24 6.14034659e-09] [ 1.41882649e-24 9.50784043e-24 -8.07769724e-09] [ 1.41882649e-24 9.50784043e-24 -8.07769724e-09] [ 1.41882649e-24 9.50784043e-24 -8.07769724e-09]] stress = [-3.00797361e-10 -3.00797361e-10 7.48378141e-11 -1.25956182e-25 -3.09488883e-25 -9.11044383e-26] energy per atom = -25.787693263461318 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0