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_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== 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 17:21:52 -325.815837 3.116787 BFGS: 1 17:21:52 -328.996162 0.457259 BFGS: 2 17:21:52 -329.117563 0.407037 BFGS: 3 17:21:53 -329.338106 0.370310 BFGS: 4 17:21:54 -329.375336 0.359560 BFGS: 5 17:21:54 -329.415766 0.343621 BFGS: 6 17:21:55 -329.431415 0.336533 BFGS: 7 17:21:56 -329.475113 0.311639 BFGS: 8 17:21:57 -329.516590 0.283339 BFGS: 9 17:21:58 -329.556431 0.253545 BFGS: 10 17:21:58 -329.590930 0.222807 BFGS: 11 17:21:59 -329.615789 0.191764 BFGS: 12 17:21:59 -329.629677 0.166885 BFGS: 13 17:22:00 -329.641005 0.151678 BFGS: 14 17:22:00 -329.665055 0.125465 BFGS: 15 17:22:00 -329.689978 0.200775 BFGS: 16 17:22:00 -329.714971 0.242346 BFGS: 17 17:22:00 -329.738445 0.248934 BFGS: 18 17:22:00 -329.758571 0.220875 BFGS: 19 17:22:01 -329.773183 0.154589 BFGS: 20 17:22:01 -329.778919 0.056460 BFGS: 21 17:22:01 -329.779503 0.024557 BFGS: 22 17:22:01 -329.779719 0.002138 BFGS: 23 17:22:01 -329.779723 0.000911 BFGS: 24 17:22:01 -329.779724 0.000225 BFGS: 25 17:22:01 -329.779724 0.000185 BFGS: 26 17:22:01 -329.779724 0.000090 BFGS: 27 17:22:02 -329.779724 0.000025 BFGS: 28 17:22:02 -329.779724 0.000002 BFGS: 29 17:22:02 -329.779724 0.000000 BFGS: 30 17:22:02 -329.779724 0.000000 BFGS: 31 17:22:03 -329.779724 0.000000 BFGS: 32 17:22:03 -329.779724 0.000000 Minimization converged after 32 steps. Maximum force component: 3.0038620572418288e-09 eV/Angstrom Maximum stress component: 1.0352482861611739e-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 = [[2.56630154e-34 2.56790659e-34 2.56790659e-34] [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([[12.59672788971467, -8.923203334468635e-33, -9.55765100219062e-33], [4.940878548087506e-32, 12.59672788971467, -3.900838850995874e-19], [9.830730239058293e-33, -3.900838850994301e-19, 12.59672788971467]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.24760588e-09 -1.24760588e-09 -1.24760588e-09] [ 1.24760588e-09 1.24760588e-09 -1.24760588e-09] [ 1.24760588e-09 -1.24760588e-09 1.24760588e-09] [-1.24760588e-09 1.24760588e-09 1.24760588e-09] [-1.24760588e-09 -1.24760588e-09 -1.24760588e-09] [ 1.24760588e-09 1.24760588e-09 -1.24760588e-09] [ 1.24760588e-09 -1.24760588e-09 1.24760588e-09] [-1.24760588e-09 1.24760588e-09 1.24760588e-09] [-7.62362706e-10 -7.62362706e-10 -4.90403435e-10] [ 7.62362706e-10 7.62362706e-10 -4.90403435e-10] [ 7.62362706e-10 -7.62362706e-10 4.90403435e-10] [-7.62362706e-10 7.62362706e-10 4.90403435e-10] [-4.90403435e-10 -7.62362706e-10 -7.62362706e-10] [-4.90403435e-10 7.62362706e-10 7.62362706e-10] [ 4.90403435e-10 7.62362706e-10 -7.62362706e-10] [ 4.90403435e-10 -7.62362706e-10 7.62362706e-10] [-7.62362706e-10 -4.90403435e-10 -7.62362706e-10] [ 7.62362706e-10 -4.90403435e-10 7.62362706e-10] [-7.62362706e-10 4.90403435e-10 7.62362706e-10] [ 7.62362706e-10 4.90403435e-10 -7.62362706e-10] [-7.62362706e-10 -7.62362706e-10 -4.90403435e-10] [ 7.62362706e-10 7.62362706e-10 -4.90403435e-10] [ 7.62362706e-10 -7.62362706e-10 4.90403435e-10] [-7.62362706e-10 7.62362706e-10 4.90403435e-10] [-4.90403435e-10 -7.62362706e-10 -7.62362706e-10] [-4.90403435e-10 7.62362706e-10 7.62362706e-10] [ 4.90403435e-10 7.62362706e-10 -7.62362706e-10] [ 4.90403435e-10 -7.62362706e-10 7.62362706e-10] [-7.62362706e-10 -4.90403435e-10 -7.62362706e-10] [ 7.62362706e-10 -4.90403435e-10 7.62362706e-10] [-7.62362706e-10 4.90403435e-10 7.62362706e-10] [ 7.62362706e-10 4.90403435e-10 -7.62362706e-10] [ 1.28226618e-09 -3.00386206e-09 1.23052121e-09] [-1.28226618e-09 3.00386206e-09 1.23052121e-09] [-1.28226618e-09 -3.00386206e-09 -1.23052121e-09] [ 1.28226618e-09 3.00386206e-09 -1.23052121e-09] [ 1.23052121e-09 1.28226618e-09 -3.00386206e-09] [ 1.23052121e-09 -1.28226618e-09 3.00386206e-09] [-1.23052121e-09 -1.28226618e-09 -3.00386206e-09] [-1.23052121e-09 1.28226618e-09 3.00386206e-09] [-3.00386206e-09 1.23052121e-09 1.28226618e-09] [ 3.00386206e-09 1.23052121e-09 -1.28226618e-09] [-3.00386206e-09 -1.23052121e-09 -1.28226618e-09] [ 3.00386206e-09 -1.23052121e-09 1.28226618e-09] [-3.00386206e-09 1.28226618e-09 1.23052121e-09] [ 3.00386206e-09 -1.28226618e-09 1.23052121e-09] [-3.00386206e-09 -1.28226618e-09 -1.23052121e-09] [ 3.00386206e-09 1.28226618e-09 -1.23052121e-09] [ 1.28226618e-09 1.23052121e-09 -3.00386206e-09] [-1.28226618e-09 1.23052121e-09 3.00386206e-09] [-1.28226618e-09 -1.23052121e-09 -3.00386206e-09] [ 1.28226618e-09 -1.23052121e-09 3.00386206e-09] [ 1.23052121e-09 -3.00386206e-09 1.28226618e-09] [ 1.23052121e-09 3.00386206e-09 -1.28226618e-09] [-1.23052121e-09 -3.00386206e-09 -1.28226618e-09] [-1.23052121e-09 3.00386206e-09 1.28226618e-09] [ 1.28226618e-09 -3.00386206e-09 1.23052121e-09] [-1.28226618e-09 3.00386206e-09 1.23052121e-09] [-1.28226618e-09 -3.00386206e-09 -1.23052121e-09] [ 1.28226618e-09 3.00386206e-09 -1.23052121e-09] [ 1.23052121e-09 1.28226618e-09 -3.00386206e-09] [ 1.23052121e-09 -1.28226618e-09 3.00386206e-09] [-1.23052121e-09 -1.28226618e-09 -3.00386206e-09] [-1.23052121e-09 1.28226618e-09 3.00386206e-09] [-3.00386206e-09 1.23052121e-09 1.28226618e-09] [ 3.00386206e-09 1.23052121e-09 -1.28226618e-09] [-3.00386206e-09 -1.23052121e-09 -1.28226618e-09] [ 3.00386206e-09 -1.23052121e-09 1.28226618e-09] [-3.00386206e-09 1.28226618e-09 1.23052121e-09] [ 3.00386206e-09 -1.28226618e-09 1.23052121e-09] [-3.00386206e-09 -1.28226618e-09 -1.23052121e-09] [ 3.00386206e-09 1.28226618e-09 -1.23052121e-09] [ 1.28226618e-09 1.23052121e-09 -3.00386206e-09] [-1.28226618e-09 1.23052121e-09 3.00386206e-09] [-1.28226618e-09 -1.23052121e-09 -3.00386206e-09] [ 1.28226618e-09 -1.23052121e-09 3.00386206e-09] [ 1.23052121e-09 -3.00386206e-09 1.28226618e-09] [ 1.23052121e-09 3.00386206e-09 -1.28226618e-09] [-1.23052121e-09 -3.00386206e-09 -1.28226618e-09] [-1.23052121e-09 3.00386206e-09 1.28226618e-09]] stress = [ 1.03524829e-11 1.03524829e-11 1.03524829e-11 -3.13635386e-29 7.76792393e-35 -1.24084042e-52] energy per atom = -4.021703948545793 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0