element(s): ['Ga'] AFLOW prototype label: A_oC40_63_2cf3g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5959', '1.285903', '0.49246407', '0.99994518', '0.21340616', '0.39342112', '0.99751753', '0.2773131', '0.94908387', '0.62563937', '0.29385601', '0.77128637', '0.13906362'] model name: Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] representative atom coordinates = [[0. 0.99994518 0.25 ] [0. 0.21340616 0.25 ] [0. 0.39342112 0.99751753] [0.2773131 0.94908387 0.25 ] [0.62563937 0.29385601 0.25 ] [0.77128637 0.13906362 0.25 ]] spacegroup = 63 cell = [[10.5959, 0, 0], [0, 13.6253, 0], [0, 0, 5.2181]] ========================================= Step Time Energy fmax BFGS: 0 15:44:46 -102.954767 0.973867 BFGS: 1 15:44:46 -103.167799 0.969190 BFGS: 2 15:44:46 -103.548299 0.904164 BFGS: 3 15:44:46 -103.628313 0.839563 BFGS: 4 15:44:46 -103.689444 0.798149 BFGS: 5 15:44:46 -103.784713 0.738265 BFGS: 6 15:44:46 -103.860398 0.682125 BFGS: 7 15:44:46 -103.917235 0.628456 BFGS: 8 15:44:46 -103.961512 0.576243 BFGS: 9 15:44:46 -103.999490 0.525015 BFGS: 10 15:44:46 -104.034992 0.474480 BFGS: 11 15:44:46 -104.069664 0.423230 BFGS: 12 15:44:46 -104.103882 0.390570 BFGS: 13 15:44:46 -104.137302 0.359839 BFGS: 14 15:44:46 -104.169304 0.326223 BFGS: 15 15:44:46 -104.199230 0.289631 BFGS: 16 15:44:46 -104.226691 0.325317 BFGS: 17 15:44:46 -104.251692 0.351156 BFGS: 18 15:44:46 -104.274967 0.361085 BFGS: 19 15:44:46 -104.297890 0.351545 BFGS: 20 15:44:46 -104.321945 0.322481 BFGS: 21 15:44:46 -104.347344 0.278506 BFGS: 22 15:44:46 -104.373639 0.225844 BFGS: 23 15:44:47 -104.400018 0.207955 BFGS: 24 15:44:47 -104.424632 0.164528 BFGS: 25 15:44:47 -104.440920 0.141864 BFGS: 26 15:44:47 -104.447656 0.155262 BFGS: 27 15:44:47 -104.456617 0.135060 BFGS: 28 15:44:47 -104.461175 0.115628 BFGS: 29 15:44:47 -104.467691 0.113412 BFGS: 30 15:44:47 -104.473139 0.116198 BFGS: 31 15:44:47 -104.479036 0.122243 BFGS: 32 15:44:47 -104.483221 0.121342 BFGS: 33 15:44:47 -104.490011 0.113107 BFGS: 34 15:44:47 -104.495513 0.100945 BFGS: 35 15:44:47 -104.499117 0.089316 BFGS: 36 15:44:47 -104.500885 0.081382 BFGS: 37 15:44:47 -104.501933 0.078334 BFGS: 38 15:44:47 -104.502438 0.078148 BFGS: 39 15:44:47 -104.503120 0.076346 BFGS: 40 15:44:48 -104.503562 0.072984 BFGS: 41 15:44:48 -104.504432 0.063670 BFGS: 42 15:44:48 -104.505449 0.051289 BFGS: 43 15:44:48 -104.506885 0.042309 BFGS: 44 15:44:48 -104.508402 0.041045 BFGS: 45 15:44:48 -104.509840 0.041484 BFGS: 46 15:44:48 -104.510741 0.038686 BFGS: 47 15:44:48 -104.511242 0.032836 BFGS: 48 15:44:48 -104.511891 0.015185 BFGS: 49 15:44:48 -104.512035 0.013424 BFGS: 50 15:44:48 -104.512098 0.009566 BFGS: 51 15:44:48 -104.512104 0.008596 BFGS: 52 15:44:49 -104.512110 0.007812 BFGS: 53 15:44:49 -104.512118 0.007692 BFGS: 54 15:44:49 -104.512131 0.006926 BFGS: 55 15:44:49 -104.512146 0.006875 BFGS: 56 15:44:49 -104.512169 0.006722 BFGS: 57 15:44:49 -104.512200 0.006529 BFGS: 58 15:44:49 -104.512231 0.005594 BFGS: 59 15:44:49 -104.512250 0.003616 BFGS: 60 15:44:49 -104.512256 0.002568 BFGS: 61 15:44:49 -104.512260 0.002593 BFGS: 62 15:44:49 -104.512264 0.002195 BFGS: 63 15:44:50 -104.512269 0.001329 BFGS: 64 15:44:50 -104.512272 0.000608 BFGS: 65 15:44:50 -104.512272 0.000349 BFGS: 66 15:44:50 -104.512272 0.000206 BFGS: 67 15:44:50 -104.512272 0.000143 BFGS: 68 15:44:50 -104.512272 0.000044 BFGS: 69 15:44:50 -104.512272 0.000013 BFGS: 70 15:44:50 -104.512272 0.000002 BFGS: 71 15:44:50 -104.512272 0.000000 BFGS: 72 15:44:51 -104.512272 0.000000 BFGS: 73 15:44:51 -104.512272 0.000000 Minimization converged after 73 steps. Maximum force component: 7.494631752442277e-09 eV/Angstrom Maximum stress component: 1.5664462042836457e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.00000000e+00 9.54961625e-04 2.50000000e-01] [0.00000000e+00 9.99045038e-01 7.50000000e-01] [5.00000000e-01 5.00954962e-01 2.50000000e-01] [5.00000000e-01 4.99045038e-01 7.50000000e-01] [0.00000000e+00 2.14084046e-01 2.50000000e-01] [1.32831077e-36 7.85915954e-01 7.50000000e-01] [5.00000000e-01 7.14084046e-01 2.50000000e-01] [5.00000000e-01 2.85915954e-01 7.50000000e-01] [0.00000000e+00 3.93702373e-01 9.86379567e-01] [0.00000000e+00 6.06297627e-01 4.86379567e-01] [1.61336591e-36 3.93702373e-01 5.13620433e-01] [0.00000000e+00 6.06297627e-01 1.36204327e-02] [5.00000000e-01 8.93702373e-01 9.86379567e-01] [5.00000000e-01 1.06297627e-01 4.86379567e-01] [5.00000000e-01 8.93702373e-01 5.13620433e-01] [5.00000000e-01 1.06297627e-01 1.36204327e-02] [2.86935276e-01 9.51909099e-01 2.50000000e-01] [7.13064724e-01 4.80909005e-02 7.50000000e-01] [7.13064724e-01 9.51909099e-01 2.50000000e-01] [2.86935276e-01 4.80909005e-02 7.50000000e-01] [7.86935276e-01 4.51909099e-01 2.50000000e-01] [2.13064724e-01 5.48090901e-01 7.50000000e-01] [2.13064724e-01 4.51909099e-01 2.50000000e-01] [7.86935276e-01 5.48090901e-01 7.50000000e-01] [6.26491441e-01 2.97175203e-01 2.50000000e-01] [3.73508559e-01 7.02824797e-01 7.50000000e-01] [3.73508559e-01 2.97175203e-01 2.50000000e-01] [6.26491441e-01 7.02824797e-01 7.50000000e-01] [1.26491441e-01 7.97175203e-01 2.50000000e-01] [8.73508559e-01 2.02824797e-01 7.50000000e-01] [8.73508559e-01 7.97175203e-01 2.50000000e-01] [1.26491441e-01 2.02824797e-01 7.50000000e-01] [7.65587333e-01 1.40994866e-01 2.50000000e-01] [2.34412667e-01 8.59005134e-01 7.50000000e-01] [2.34412667e-01 1.40994866e-01 2.50000000e-01] [7.65587333e-01 8.59005134e-01 7.50000000e-01] [2.65587333e-01 6.40994866e-01 2.50000000e-01] [7.34412667e-01 3.59005134e-01 7.50000000e-01] [7.34412667e-01 6.40994866e-01 2.50000000e-01] [2.65587333e-01 3.59005134e-01 7.50000000e-01]] cellpar = Cell([[10.24847352096856, 9.716968244635928e-37, 0.0], [1.2878022604376403e-35, 13.295455955756031, 0.0], [0.0, 0.0, 5.239259363309886]]) forces = [[ 2.68868492e-45 2.77583702e-09 -2.58315430e-31] [-2.68868492e-45 -2.77583702e-09 2.58315430e-31] [ 2.68868492e-45 2.77583702e-09 0.00000000e+00] [-2.68868492e-45 -2.77583702e-09 0.00000000e+00] [-1.93418661e-45 -1.99688210e-09 0.00000000e+00] [ 1.93418661e-45 1.99688210e-09 0.00000000e+00] [-1.93418661e-45 -1.99688210e-09 0.00000000e+00] [ 1.93418661e-45 1.99688210e-09 0.00000000e+00] [ 1.56488181e-45 1.61560651e-09 1.36124051e-09] [-5.05288756e-31 -1.61560651e-09 1.36124051e-09] [ 1.01057751e-30 1.61560651e-09 -1.36124051e-09] [-1.01057751e-30 -1.61560651e-09 -1.36124051e-09] [ 1.56488181e-45 1.61560651e-09 1.36124051e-09] [-5.05288756e-31 -1.61560651e-09 1.36124051e-09] [ 1.01057751e-30 1.61560651e-09 -1.36124051e-09] [-1.01057751e-30 -1.61560651e-09 -1.36124051e-09] [-2.99180285e-10 -7.23192587e-09 -2.58315430e-31] [ 2.99180285e-10 7.23192587e-09 2.58315430e-31] [ 2.99180285e-10 -7.23192587e-09 -1.29157715e-31] [-2.99180285e-10 7.23192587e-09 1.29157715e-31] [-2.99180285e-10 -7.23192587e-09 -2.58315430e-31] [ 2.99180285e-10 7.23192587e-09 2.58315430e-31] [ 2.99180285e-10 -7.23192587e-09 0.00000000e+00] [-2.99180285e-10 7.23192587e-09 0.00000000e+00] [ 2.07363368e-09 8.75465776e-11 2.58315430e-31] [-2.07363368e-09 -8.75465776e-11 -2.58315430e-31] [-2.07363368e-09 8.75465776e-11 1.29157715e-31] [ 2.07363368e-09 -8.75465776e-11 -1.29157715e-31] [ 2.07363368e-09 8.75465776e-11 0.00000000e+00] [-2.07363368e-09 -8.75465776e-11 0.00000000e+00] [-2.07363368e-09 8.75465776e-11 1.29157715e-31] [ 2.07363368e-09 -8.75465776e-11 -1.29157715e-31] [-4.74168010e-10 7.49463175e-09 -1.29157715e-31] [ 4.74168010e-10 -7.49463175e-09 1.29157715e-31] [ 4.74168010e-10 7.49463175e-09 -1.29157715e-31] [-4.74168010e-10 -7.49463175e-09 0.00000000e+00] [-4.74168010e-10 7.49463175e-09 0.00000000e+00] [ 4.74168010e-10 -7.49463175e-09 0.00000000e+00] [ 4.74168010e-10 7.49463175e-09 -2.58315430e-31] [-4.74168010e-10 -7.49463175e-09 0.00000000e+00]] stress = [ 1.56644620e-10 -3.26892367e-11 5.49159144e-11 0.00000000e+00 0.00000000e+00 7.23682428e-34] energy per atom = -2.6128068117449295 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0