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 16:34:22 -102.954767 0.9739 BFGS: 1 16:34:22 -103.167799 0.9692 BFGS: 2 16:34:22 -103.548299 0.9042 BFGS: 3 16:34:22 -103.628313 0.8396 BFGS: 4 16:34:22 -103.689444 0.7981 BFGS: 5 16:34:22 -103.784713 0.7383 BFGS: 6 16:34:22 -103.860398 0.6821 BFGS: 7 16:34:22 -103.917235 0.6285 BFGS: 8 16:34:22 -103.961512 0.5762 BFGS: 9 16:34:22 -103.999490 0.5250 BFGS: 10 16:34:22 -104.034992 0.4745 BFGS: 11 16:34:22 -104.069664 0.4232 BFGS: 12 16:34:22 -104.103882 0.3906 BFGS: 13 16:34:22 -104.137302 0.3598 BFGS: 14 16:34:22 -104.169304 0.3262 BFGS: 15 16:34:22 -104.199230 0.2896 BFGS: 16 16:34:22 -104.226691 0.3253 BFGS: 17 16:34:22 -104.251692 0.3512 BFGS: 18 16:34:22 -104.274967 0.3611 BFGS: 19 16:34:22 -104.297890 0.3515 BFGS: 20 16:34:22 -104.321945 0.3225 BFGS: 21 16:34:22 -104.347344 0.2785 BFGS: 22 16:34:22 -104.373639 0.2258 BFGS: 23 16:34:22 -104.400018 0.2080 BFGS: 24 16:34:22 -104.424632 0.1645 BFGS: 25 16:34:22 -104.440920 0.1419 BFGS: 26 16:34:23 -104.447656 0.1553 BFGS: 27 16:34:23 -104.456617 0.1351 BFGS: 28 16:34:23 -104.461175 0.1156 BFGS: 29 16:34:23 -104.467691 0.1134 BFGS: 30 16:34:23 -104.473139 0.1162 BFGS: 31 16:34:23 -104.479036 0.1222 BFGS: 32 16:34:23 -104.483221 0.1213 BFGS: 33 16:34:23 -104.490011 0.1131 BFGS: 34 16:34:23 -104.495513 0.1009 BFGS: 35 16:34:23 -104.499117 0.0893 BFGS: 36 16:34:23 -104.500885 0.0814 BFGS: 37 16:34:23 -104.501933 0.0783 BFGS: 38 16:34:23 -104.502438 0.0781 BFGS: 39 16:34:23 -104.503120 0.0763 BFGS: 40 16:34:23 -104.503562 0.0730 BFGS: 41 16:34:23 -104.504432 0.0637 BFGS: 42 16:34:23 -104.505449 0.0513 BFGS: 43 16:34:23 -104.506885 0.0423 BFGS: 44 16:34:23 -104.508402 0.0410 BFGS: 45 16:34:23 -104.509840 0.0415 BFGS: 46 16:34:23 -104.510741 0.0387 BFGS: 47 16:34:23 -104.511242 0.0328 BFGS: 48 16:34:23 -104.511891 0.0152 BFGS: 49 16:34:23 -104.512035 0.0134 BFGS: 50 16:34:23 -104.512098 0.0096 BFGS: 51 16:34:23 -104.512104 0.0086 BFGS: 52 16:34:23 -104.512110 0.0078 BFGS: 53 16:34:23 -104.512118 0.0077 BFGS: 54 16:34:23 -104.512131 0.0069 BFGS: 55 16:34:23 -104.512146 0.0069 BFGS: 56 16:34:23 -104.512169 0.0067 BFGS: 57 16:34:23 -104.512200 0.0065 BFGS: 58 16:34:23 -104.512231 0.0056 BFGS: 59 16:34:23 -104.512250 0.0036 BFGS: 60 16:34:23 -104.512256 0.0026 BFGS: 61 16:34:24 -104.512260 0.0026 BFGS: 62 16:34:24 -104.512264 0.0022 BFGS: 63 16:34:24 -104.512269 0.0013 BFGS: 64 16:34:24 -104.512272 0.0006 BFGS: 65 16:34:24 -104.512272 0.0003 BFGS: 66 16:34:24 -104.512272 0.0002 BFGS: 67 16:34:24 -104.512272 0.0001 BFGS: 68 16:34:24 -104.512272 0.0000 BFGS: 69 16:34:24 -104.512272 0.0000 BFGS: 70 16:34:24 -104.512272 0.0000 BFGS: 71 16:34:24 -104.512272 0.0000 BFGS: 72 16:34:24 -104.512272 0.0000 BFGS: 73 16:34:24 -104.512272 0.0000 Minimization converged after 73 steps. Maximum force component: 7.49463728761963e-09 eV/Angstrom Maximum stress component: 1.5664444805720577e-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 = [[8.46355933e-37 9.54961625e-04 2.50000000e-01] [4.90773483e-36 9.99045038e-01 7.50000000e-01] [5.00000000e-01 5.00954962e-01 2.50000000e-01] [5.00000000e-01 4.99045038e-01 7.50000000e-01] [9.87782597e-37 2.14084046e-01 2.50000000e-01] [1.05794492e-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] [1.47083731e-36 3.93702373e-01 9.86379567e-01] [1.24896275e-36 6.06297627e-01 4.86379567e-01] [3.68113403e-36 3.93702373e-01 5.13620433e-01] [3.80015283e-37 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, 5.443226453964852e-37, 0.0], [-4.860184202503608e-36, 13.29545595575603, 0.0], [0.0, 0.0, 5.239259363309886]]) forces = [[-1.01471546e-45 2.77584226e-09 -1.29157715e-31] [ 1.01471546e-45 -2.77584226e-09 1.29157715e-31] [-1.01471546e-45 2.77584226e-09 1.29157715e-31] [ 1.01471546e-45 -2.77584226e-09 -1.29157715e-31] [ 7.29966363e-46 -1.99688638e-09 -2.58315430e-31] [-7.29966363e-46 1.99688638e-09 2.58315430e-31] [ 7.29966363e-46 -1.99688638e-09 -1.29157715e-31] [-7.29966363e-46 1.99688638e-09 1.29157715e-31] [ 6.31610945e-32 1.61561075e-09 1.36125300e-09] [ 6.31610945e-32 -1.61561075e-09 1.36125300e-09] [-5.90590188e-46 1.61561075e-09 -1.36125300e-09] [ 5.90590188e-46 -1.61561075e-09 -1.36125300e-09] [-5.90590188e-46 1.61561075e-09 1.36125300e-09] [ 5.90590188e-46 -1.61561075e-09 1.36125300e-09] [-5.90590188e-46 1.61561075e-09 -1.36125300e-09] [ 5.90590188e-46 -1.61561075e-09 -1.36125300e-09] [-2.99176984e-10 -7.23193196e-09 1.29157715e-31] [ 2.99176984e-10 7.23193196e-09 -1.29157715e-31] [ 2.99176984e-10 -7.23193196e-09 0.00000000e+00] [-2.99176984e-10 7.23193196e-09 0.00000000e+00] [-2.99176984e-10 -7.23193196e-09 1.29157715e-31] [ 2.99176984e-10 7.23193196e-09 -1.29157715e-31] [ 2.99176984e-10 -7.23193196e-09 2.58315430e-31] [-2.99176984e-10 7.23193196e-09 -2.58315430e-31] [ 2.07363285e-09 8.75503923e-11 1.29157715e-31] [-2.07363285e-09 -8.75503923e-11 -1.29157715e-31] [-2.07363285e-09 8.75503923e-11 6.45788576e-32] [ 2.07363285e-09 -8.75503923e-11 -6.45788576e-32] [ 2.07363285e-09 8.75503923e-11 1.29157715e-31] [-2.07363285e-09 -8.75503923e-11 -1.29157715e-31] [-2.07363285e-09 8.75503923e-11 1.29157715e-31] [ 2.07363285e-09 -8.75503923e-11 0.00000000e+00] [-4.74160852e-10 7.49463729e-09 1.93736573e-31] [ 4.74160852e-10 -7.49463729e-09 -1.93736573e-31] [ 4.74160852e-10 7.49463729e-09 -6.45788576e-32] [-4.74160852e-10 -7.49463729e-09 0.00000000e+00] [-4.74160852e-10 7.49463729e-09 1.29157715e-31] [ 4.74160852e-10 -7.49463729e-09 -1.29157715e-31] [ 4.74160852e-10 7.49463729e-09 0.00000000e+00] [-4.74160852e-10 -7.49463729e-09 0.00000000e+00]] stress = [ 1.56644448e-10 -3.26895113e-11 5.49157449e-11 0.00000000e+00 0.00000000e+00 7.73733071e-47] energy per atom = -2.6128068117449326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0