element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 17:21:59 -347.875486 3.327812 BFGS: 1 17:21:59 -351.258575 0.509191 BFGS: 2 17:21:59 -351.410056 0.429235 BFGS: 3 17:22:00 -351.611150 0.418975 BFGS: 4 17:22:01 -351.669770 0.398637 BFGS: 5 17:22:02 -351.713016 0.371534 BFGS: 6 17:22:03 -351.732563 0.357266 BFGS: 7 17:22:04 -351.767582 0.331930 BFGS: 8 17:22:06 -351.812666 0.299287 BFGS: 9 17:22:08 -351.855828 0.268762 BFGS: 10 17:22:10 -351.895296 0.239384 BFGS: 11 17:22:11 -351.926534 0.210887 BFGS: 12 17:22:13 -351.946932 0.183330 BFGS: 13 17:22:14 -351.958435 0.168078 BFGS: 14 17:22:15 -351.980780 0.142716 BFGS: 15 17:22:16 -352.006324 0.146420 BFGS: 16 17:22:17 -352.033757 0.186938 BFGS: 17 17:22:19 -352.060462 0.199648 BFGS: 18 17:22:22 -352.083628 0.183543 BFGS: 19 17:22:23 -352.100362 0.135421 BFGS: 20 17:22:26 -352.107012 0.054105 BFGS: 21 17:22:28 -352.107538 0.026751 BFGS: 22 17:22:29 -352.107747 0.002264 BFGS: 23 17:22:30 -352.107751 0.001026 BFGS: 24 17:22:31 -352.107752 0.000155 BFGS: 25 17:22:32 -352.107752 0.000102 BFGS: 26 17:22:33 -352.107752 0.000050 BFGS: 27 17:22:34 -352.107752 0.000015 BFGS: 28 17:22:35 -352.107752 0.000001 BFGS: 29 17:22:35 -352.107752 0.000000 BFGS: 30 17:22:36 -352.107752 0.000000 BFGS: 31 17:22:37 -352.107752 0.000000 BFGS: 32 17:22:38 -352.107752 0.000000 Minimization converged after 32 steps. Maximum force component: 3.859592934603771e-09 eV/Angstrom Maximum stress component: 1.719577357575759e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.17271572e-49 2.17271572e-49] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.06910808e-01 1.06910808e-01 1.06910808e-01] [8.93089192e-01 8.93089192e-01 1.06910808e-01] [8.93089192e-01 1.06910808e-01 8.93089192e-01] [1.06910808e-01 8.93089192e-01 8.93089192e-01] [6.06910808e-01 6.06910808e-01 6.06910808e-01] [3.93089192e-01 3.93089192e-01 6.06910808e-01] [3.93089192e-01 6.06910808e-01 3.93089192e-01] [6.06910808e-01 3.93089192e-01 3.93089192e-01] [6.79618323e-02 6.79618323e-02 2.87936014e-01] [9.32038168e-01 9.32038168e-01 2.87936014e-01] [9.32038168e-01 6.79618323e-02 7.12063986e-01] [6.79618323e-02 9.32038168e-01 7.12063986e-01] [2.87936014e-01 6.79618323e-02 6.79618323e-02] [2.87936014e-01 9.32038168e-01 9.32038168e-01] [7.12063986e-01 9.32038168e-01 6.79618323e-02] [7.12063986e-01 6.79618323e-02 9.32038168e-01] [6.79618323e-02 2.87936014e-01 6.79618323e-02] [9.32038168e-01 2.87936014e-01 9.32038168e-01] [6.79618323e-02 7.12063986e-01 9.32038168e-01] [9.32038168e-01 7.12063986e-01 6.79618323e-02] [5.67961832e-01 5.67961832e-01 7.87936014e-01] [4.32038168e-01 4.32038168e-01 7.87936014e-01] [4.32038168e-01 5.67961832e-01 2.12063986e-01] [5.67961832e-01 4.32038168e-01 2.12063986e-01] [7.87936014e-01 5.67961832e-01 5.67961832e-01] [7.87936014e-01 4.32038168e-01 4.32038168e-01] [2.12063986e-01 4.32038168e-01 5.67961832e-01] [2.12063986e-01 5.67961832e-01 4.32038168e-01] [5.67961832e-01 7.87936014e-01 5.67961832e-01] [4.32038168e-01 7.87936014e-01 4.32038168e-01] [5.67961832e-01 2.12063986e-01 4.32038168e-01] [4.32038168e-01 2.12063986e-01 5.67961832e-01] [5.21917182e-01 8.65219213e-01 7.35630003e-01] [4.78082818e-01 1.34780787e-01 7.35630003e-01] [4.78082818e-01 8.65219213e-01 2.64369997e-01] [5.21917182e-01 1.34780787e-01 2.64369997e-01] [7.35630003e-01 5.21917182e-01 8.65219213e-01] [7.35630003e-01 4.78082818e-01 1.34780787e-01] [2.64369997e-01 4.78082818e-01 8.65219213e-01] [2.64369997e-01 5.21917182e-01 1.34780787e-01] [8.65219213e-01 7.35630003e-01 5.21917182e-01] [1.34780787e-01 7.35630003e-01 4.78082818e-01] [8.65219213e-01 2.64369997e-01 4.78082818e-01] [1.34780787e-01 2.64369997e-01 5.21917182e-01] [8.65219213e-01 5.21917182e-01 7.35630003e-01] [1.34780787e-01 4.78082818e-01 7.35630003e-01] [8.65219213e-01 4.78082818e-01 2.64369997e-01] [1.34780787e-01 5.21917182e-01 2.64369997e-01] [5.21917182e-01 7.35630003e-01 8.65219213e-01] [4.78082818e-01 7.35630003e-01 1.34780787e-01] [4.78082818e-01 2.64369997e-01 8.65219213e-01] [5.21917182e-01 2.64369997e-01 1.34780787e-01] [7.35630003e-01 8.65219213e-01 5.21917182e-01] [7.35630003e-01 1.34780787e-01 4.78082818e-01] [2.64369997e-01 8.65219213e-01 4.78082818e-01] [2.64369997e-01 1.34780787e-01 5.21917182e-01] [2.19171825e-02 3.65219213e-01 2.35630003e-01] [9.78082818e-01 6.34780787e-01 2.35630003e-01] [9.78082818e-01 3.65219213e-01 7.64369997e-01] [2.19171825e-02 6.34780787e-01 7.64369997e-01] [2.35630003e-01 2.19171825e-02 3.65219213e-01] [2.35630003e-01 9.78082818e-01 6.34780787e-01] [7.64369997e-01 9.78082818e-01 3.65219213e-01] [7.64369997e-01 2.19171825e-02 6.34780787e-01] [3.65219213e-01 2.35630003e-01 2.19171825e-02] [6.34780787e-01 2.35630003e-01 9.78082818e-01] [3.65219213e-01 7.64369997e-01 9.78082818e-01] [6.34780787e-01 7.64369997e-01 2.19171825e-02] [3.65219213e-01 2.19171825e-02 2.35630003e-01] [6.34780787e-01 9.78082818e-01 2.35630003e-01] [3.65219213e-01 9.78082818e-01 7.64369997e-01] [6.34780787e-01 2.19171825e-02 7.64369997e-01] [2.19171825e-02 2.35630003e-01 3.65219213e-01] [9.78082818e-01 2.35630003e-01 6.34780787e-01] [9.78082818e-01 7.64369997e-01 3.65219213e-01] [2.19171825e-02 7.64369997e-01 6.34780787e-01] [2.35630003e-01 3.65219213e-01 2.19171825e-02] [2.35630003e-01 6.34780787e-01 9.78082818e-01] [7.64369997e-01 3.65219213e-01 9.78082818e-01] [7.64369997e-01 6.34780787e-01 2.19171825e-02]] cellpar = Cell([[12.596727889783091, 2.3366476305484582e-32, 8.980565177097598e-33], [5.44818943953775e-32, 12.596727889783091, -1.4229249532099737e-17], [-6.810155092995497e-33, -1.4229249532099503e-17, 12.596727889783091]]) forces = [[-1.03511106e-31 -1.03511106e-31 -1.03511106e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.39029759e-09 -1.39029759e-09 -1.39029759e-09] [ 1.39029759e-09 1.39029759e-09 -1.39029759e-09] [ 1.39029759e-09 -1.39029759e-09 1.39029759e-09] [-1.39029759e-09 1.39029759e-09 1.39029759e-09] [-1.39029759e-09 -1.39029759e-09 -1.39029759e-09] [ 1.39029759e-09 1.39029759e-09 -1.39029759e-09] [ 1.39029759e-09 -1.39029759e-09 1.39029759e-09] [-1.39029759e-09 1.39029759e-09 1.39029759e-09] [-1.58130299e-10 -1.58130299e-10 -4.25926431e-10] [ 1.58130299e-10 1.58130299e-10 -4.25926431e-10] [ 1.58130299e-10 -1.58130299e-10 4.25926431e-10] [-1.58130299e-10 1.58130299e-10 4.25926431e-10] [-4.25926431e-10 -1.58130299e-10 -1.58130299e-10] [-4.25926431e-10 1.58130299e-10 1.58130299e-10] [ 4.25926431e-10 1.58130299e-10 -1.58130299e-10] [ 4.25926431e-10 -1.58130299e-10 1.58130299e-10] [-1.58130299e-10 -4.25926431e-10 -1.58130299e-10] [ 1.58130299e-10 -4.25926431e-10 1.58130299e-10] [-1.58130299e-10 4.25926431e-10 1.58130299e-10] [ 1.58130299e-10 4.25926431e-10 -1.58130299e-10] [-1.58130299e-10 -1.58130299e-10 -4.25926431e-10] [ 1.58130299e-10 1.58130299e-10 -4.25926431e-10] [ 1.58130299e-10 -1.58130299e-10 4.25926431e-10] [-1.58130299e-10 1.58130299e-10 4.25926431e-10] [-4.25926431e-10 -1.58130299e-10 -1.58130299e-10] [-4.25926431e-10 1.58130299e-10 1.58130299e-10] [ 4.25926431e-10 1.58130299e-10 -1.58130299e-10] [ 4.25926431e-10 -1.58130299e-10 1.58130299e-10] [-1.58130299e-10 -4.25926431e-10 -1.58130299e-10] [ 1.58130299e-10 -4.25926431e-10 1.58130299e-10] [-1.58130299e-10 4.25926431e-10 1.58130299e-10] [ 1.58130299e-10 4.25926431e-10 -1.58130299e-10] [ 1.53340340e-09 -3.85959293e-09 7.32866284e-10] [-1.53340340e-09 3.85959293e-09 7.32866284e-10] [-1.53340340e-09 -3.85959293e-09 -7.32866284e-10] [ 1.53340340e-09 3.85959293e-09 -7.32866284e-10] [ 7.32866284e-10 1.53340340e-09 -3.85959293e-09] [ 7.32866284e-10 -1.53340340e-09 3.85959293e-09] [-7.32866284e-10 -1.53340340e-09 -3.85959293e-09] [-7.32866284e-10 1.53340340e-09 3.85959293e-09] [-3.85959293e-09 7.32866284e-10 1.53340340e-09] [ 3.85959293e-09 7.32866284e-10 -1.53340340e-09] [-3.85959293e-09 -7.32866284e-10 -1.53340340e-09] [ 3.85959293e-09 -7.32866284e-10 1.53340340e-09] [-3.85959293e-09 1.53340340e-09 7.32866284e-10] [ 3.85959293e-09 -1.53340340e-09 7.32866284e-10] [-3.85959293e-09 -1.53340340e-09 -7.32866284e-10] [ 3.85959293e-09 1.53340340e-09 -7.32866284e-10] [ 1.53340340e-09 7.32866284e-10 -3.85959293e-09] [-1.53340340e-09 7.32866284e-10 3.85959293e-09] [-1.53340340e-09 -7.32866284e-10 -3.85959293e-09] [ 1.53340340e-09 -7.32866284e-10 3.85959293e-09] [ 7.32866284e-10 -3.85959293e-09 1.53340340e-09] [ 7.32866284e-10 3.85959293e-09 -1.53340340e-09] [-7.32866284e-10 -3.85959293e-09 -1.53340340e-09] [-7.32866284e-10 3.85959293e-09 1.53340340e-09] [ 1.53340340e-09 -3.85959293e-09 7.32866284e-10] [-1.53340340e-09 3.85959293e-09 7.32866284e-10] [-1.53340340e-09 -3.85959293e-09 -7.32866284e-10] [ 1.53340340e-09 3.85959293e-09 -7.32866284e-10] [ 7.32866284e-10 1.53340340e-09 -3.85959293e-09] [ 7.32866284e-10 -1.53340340e-09 3.85959293e-09] [-7.32866284e-10 -1.53340340e-09 -3.85959293e-09] [-7.32866284e-10 1.53340340e-09 3.85959293e-09] [-3.85959293e-09 7.32866284e-10 1.53340340e-09] [ 3.85959293e-09 7.32866284e-10 -1.53340340e-09] [-3.85959293e-09 -7.32866284e-10 -1.53340340e-09] [ 3.85959293e-09 -7.32866284e-10 1.53340340e-09] [-3.85959293e-09 1.53340340e-09 7.32866284e-10] [ 3.85959293e-09 -1.53340340e-09 7.32866284e-10] [-3.85959293e-09 -1.53340340e-09 -7.32866284e-10] [ 3.85959293e-09 1.53340340e-09 -7.32866284e-10] [ 1.53340340e-09 7.32866284e-10 -3.85959293e-09] [-1.53340340e-09 7.32866284e-10 3.85959293e-09] [-1.53340340e-09 -7.32866284e-10 -3.85959293e-09] [ 1.53340340e-09 -7.32866284e-10 3.85959293e-09] [ 7.32866284e-10 -3.85959293e-09 1.53340340e-09] [ 7.32866284e-10 3.85959293e-09 -1.53340340e-09] [-7.32866284e-10 -3.85959293e-09 -1.53340340e-09] [-7.32866284e-10 3.85959293e-09 1.53340340e-09]] stress = [ 1.71957736e-11 1.71957736e-11 1.71957736e-11 -5.77492512e-30 -2.07144638e-34 6.71641147e-52] energy per atom = -4.29399697385538 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0