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: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 ==== 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 16:31:16 -369.114264 0.256799 BFGS: 1 16:31:16 -369.170867 0.203697 BFGS: 2 16:31:17 -369.296426 0.205889 BFGS: 3 16:31:17 -369.347990 0.231977 BFGS: 4 16:31:17 -369.513820 0.328165 BFGS: 5 16:31:17 -369.622887 0.337906 BFGS: 6 16:31:18 -369.738301 0.238157 BFGS: 7 16:31:18 -369.776758 0.200078 BFGS: 8 16:31:19 -369.823933 0.201083 BFGS: 9 16:31:19 -369.861214 0.201098 BFGS: 10 16:31:20 -369.878112 0.199767 BFGS: 11 16:31:20 -369.886031 0.197370 BFGS: 12 16:31:20 -369.892229 0.193435 BFGS: 13 16:31:20 -369.898656 0.187153 BFGS: 14 16:31:21 -369.908004 0.175717 BFGS: 15 16:31:21 -369.923671 0.218012 BFGS: 16 16:31:21 -369.940110 0.245732 BFGS: 17 16:31:21 -369.957641 0.249063 BFGS: 18 16:31:21 -369.975361 0.234433 BFGS: 19 16:31:22 -369.992086 0.204867 BFGS: 20 16:31:22 -370.006506 0.161801 BFGS: 21 16:31:23 -370.017227 0.105257 BFGS: 22 16:31:23 -370.022628 0.031862 BFGS: 23 16:31:24 -370.022960 0.009148 BFGS: 24 16:31:24 -370.023016 0.003451 BFGS: 25 16:31:25 -370.023031 0.000872 BFGS: 26 16:31:25 -370.023031 0.000481 BFGS: 27 16:31:26 -370.023032 0.000245 BFGS: 28 16:31:26 -370.023032 0.000109 BFGS: 29 16:31:26 -370.023032 0.000046 BFGS: 30 16:31:27 -370.023032 0.000012 BFGS: 31 16:31:27 -370.023032 0.000003 BFGS: 32 16:31:27 -370.023032 0.000000 BFGS: 33 16:31:27 -370.023032 0.000000 BFGS: 34 16:31:28 -370.023032 0.000000 Minimization converged after 34 steps. Maximum force component: 2.5174699159793067e-09 eV/Angstrom Maximum stress component: 2.2217664481403517e-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 = [[3.85072124e-33 3.85185989e-33 3.85185989e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08192365e-01 1.08192365e-01 1.08192365e-01] [8.91807635e-01 8.91807635e-01 1.08192365e-01] [8.91807635e-01 1.08192365e-01 8.91807635e-01] [1.08192365e-01 8.91807635e-01 8.91807635e-01] [6.08192365e-01 6.08192365e-01 6.08192365e-01] [3.91807635e-01 3.91807635e-01 6.08192365e-01] [3.91807635e-01 6.08192365e-01 3.91807635e-01] [6.08192365e-01 3.91807635e-01 3.91807635e-01] [6.76692264e-02 6.76692264e-02 2.89349165e-01] [9.32330774e-01 9.32330774e-01 2.89349165e-01] [9.32330774e-01 6.76692264e-02 7.10650835e-01] [6.76692264e-02 9.32330774e-01 7.10650835e-01] [2.89349165e-01 6.76692264e-02 6.76692264e-02] [2.89349165e-01 9.32330774e-01 9.32330774e-01] [7.10650835e-01 9.32330774e-01 6.76692264e-02] [7.10650835e-01 6.76692264e-02 9.32330774e-01] [6.76692264e-02 2.89349165e-01 6.76692264e-02] [9.32330774e-01 2.89349165e-01 9.32330774e-01] [6.76692264e-02 7.10650835e-01 9.32330774e-01] [9.32330774e-01 7.10650835e-01 6.76692264e-02] [5.67669226e-01 5.67669226e-01 7.89349165e-01] [4.32330774e-01 4.32330774e-01 7.89349165e-01] [4.32330774e-01 5.67669226e-01 2.10650835e-01] [5.67669226e-01 4.32330774e-01 2.10650835e-01] [7.89349165e-01 5.67669226e-01 5.67669226e-01] [7.89349165e-01 4.32330774e-01 4.32330774e-01] [2.10650835e-01 4.32330774e-01 5.67669226e-01] [2.10650835e-01 5.67669226e-01 4.32330774e-01] [5.67669226e-01 7.89349165e-01 5.67669226e-01] [4.32330774e-01 7.89349165e-01 4.32330774e-01] [5.67669226e-01 2.10650835e-01 4.32330774e-01] [4.32330774e-01 2.10650835e-01 5.67669226e-01] [5.13415257e-01 8.67476740e-01 7.33165803e-01] [4.86584743e-01 1.32523260e-01 7.33165803e-01] [4.86584743e-01 8.67476740e-01 2.66834197e-01] [5.13415257e-01 1.32523260e-01 2.66834197e-01] [7.33165803e-01 5.13415257e-01 8.67476740e-01] [7.33165803e-01 4.86584743e-01 1.32523260e-01] [2.66834197e-01 4.86584743e-01 8.67476740e-01] [2.66834197e-01 5.13415257e-01 1.32523260e-01] [8.67476740e-01 7.33165803e-01 5.13415257e-01] [1.32523260e-01 7.33165803e-01 4.86584743e-01] [8.67476740e-01 2.66834197e-01 4.86584743e-01] [1.32523260e-01 2.66834197e-01 5.13415257e-01] [8.67476740e-01 5.13415257e-01 7.33165803e-01] [1.32523260e-01 4.86584743e-01 7.33165803e-01] [8.67476740e-01 4.86584743e-01 2.66834197e-01] [1.32523260e-01 5.13415257e-01 2.66834197e-01] [5.13415257e-01 7.33165803e-01 8.67476740e-01] [4.86584743e-01 7.33165803e-01 1.32523260e-01] [4.86584743e-01 2.66834197e-01 8.67476740e-01] [5.13415257e-01 2.66834197e-01 1.32523260e-01] [7.33165803e-01 8.67476740e-01 5.13415257e-01] [7.33165803e-01 1.32523260e-01 4.86584743e-01] [2.66834197e-01 8.67476740e-01 4.86584743e-01] [2.66834197e-01 1.32523260e-01 5.13415257e-01] [1.34152568e-02 3.67476740e-01 2.33165803e-01] [9.86584743e-01 6.32523260e-01 2.33165803e-01] [9.86584743e-01 3.67476740e-01 7.66834197e-01] [1.34152568e-02 6.32523260e-01 7.66834197e-01] [2.33165803e-01 1.34152568e-02 3.67476740e-01] [2.33165803e-01 9.86584743e-01 6.32523260e-01] [7.66834197e-01 9.86584743e-01 3.67476740e-01] [7.66834197e-01 1.34152568e-02 6.32523260e-01] [3.67476740e-01 2.33165803e-01 1.34152568e-02] [6.32523260e-01 2.33165803e-01 9.86584743e-01] [3.67476740e-01 7.66834197e-01 9.86584743e-01] [6.32523260e-01 7.66834197e-01 1.34152568e-02] [3.67476740e-01 1.34152568e-02 2.33165803e-01] [6.32523260e-01 9.86584743e-01 2.33165803e-01] [3.67476740e-01 9.86584743e-01 7.66834197e-01] [6.32523260e-01 1.34152568e-02 7.66834197e-01] [1.34152568e-02 2.33165803e-01 3.67476740e-01] [9.86584743e-01 2.33165803e-01 6.32523260e-01] [9.86584743e-01 7.66834197e-01 3.67476740e-01] [1.34152568e-02 7.66834197e-01 6.32523260e-01] [2.33165803e-01 3.67476740e-01 1.34152568e-02] [2.33165803e-01 6.32523260e-01 9.86584743e-01] [7.66834197e-01 3.67476740e-01 9.86584743e-01] [7.66834197e-01 6.32523260e-01 1.34152568e-02]] cellpar = Cell([[12.38605852364176, -2.350385211598104e-32, 7.801530122816588e-33], [4.061361035051271e-32, 12.38605852364176, -3.1301905250286195e-18], [1.5567480977233586e-33, -3.130190525028427e-18, 12.38605852364176]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.27224965e-32 -2.41422787e-65 8.01344025e-66] [-2.48411688e-09 -2.48411688e-09 -2.48411688e-09] [ 2.48411688e-09 2.48411688e-09 -2.48411688e-09] [ 2.48411688e-09 -2.48411688e-09 2.48411688e-09] [-2.48411688e-09 2.48411688e-09 2.48411688e-09] [-2.48411688e-09 -2.48411688e-09 -2.48411688e-09] [ 2.48411688e-09 2.48411688e-09 -2.48411688e-09] [ 2.48411688e-09 -2.48411688e-09 2.48411688e-09] [-2.48411688e-09 2.48411688e-09 2.48411688e-09] [-1.64898902e-09 -1.64898902e-09 8.70516470e-10] [ 1.64898902e-09 1.64898902e-09 8.70516470e-10] [ 1.64898902e-09 -1.64898902e-09 -8.70516470e-10] [-1.64898902e-09 1.64898902e-09 -8.70516470e-10] [ 8.70516470e-10 -1.64898902e-09 -1.64898902e-09] [ 8.70516470e-10 1.64898902e-09 1.64898902e-09] [-8.70516470e-10 1.64898902e-09 -1.64898902e-09] [-8.70516470e-10 -1.64898902e-09 1.64898902e-09] [-1.64898902e-09 8.70516470e-10 -1.64898902e-09] [ 1.64898902e-09 8.70516470e-10 1.64898902e-09] [-1.64898902e-09 -8.70516470e-10 1.64898902e-09] [ 1.64898902e-09 -8.70516470e-10 -1.64898902e-09] [-1.64898902e-09 -1.64898902e-09 8.70516470e-10] [ 1.64898902e-09 1.64898902e-09 8.70516470e-10] [ 1.64898902e-09 -1.64898902e-09 -8.70516470e-10] [-1.64898902e-09 1.64898902e-09 -8.70516470e-10] [ 8.70516470e-10 -1.64898902e-09 -1.64898902e-09] [ 8.70516470e-10 1.64898902e-09 1.64898902e-09] [-8.70516470e-10 1.64898902e-09 -1.64898902e-09] [-8.70516470e-10 -1.64898902e-09 1.64898902e-09] [-1.64898902e-09 8.70516470e-10 -1.64898902e-09] [ 1.64898902e-09 8.70516470e-10 1.64898902e-09] [-1.64898902e-09 -8.70516470e-10 1.64898902e-09] [ 1.64898902e-09 -8.70516470e-10 -1.64898902e-09] [-3.14941216e-10 -7.66896416e-10 2.51746992e-09] [ 3.14941216e-10 7.66896416e-10 2.51746992e-09] [ 3.14941216e-10 -7.66896416e-10 -2.51746992e-09] [-3.14941216e-10 7.66896416e-10 -2.51746992e-09] [ 2.51746992e-09 -3.14941216e-10 -7.66896416e-10] [ 2.51746992e-09 3.14941216e-10 7.66896416e-10] [-2.51746992e-09 3.14941216e-10 -7.66896416e-10] [-2.51746992e-09 -3.14941216e-10 7.66896416e-10] [-7.66896416e-10 2.51746992e-09 -3.14941216e-10] [ 7.66896416e-10 2.51746992e-09 3.14941216e-10] [-7.66896416e-10 -2.51746992e-09 3.14941216e-10] [ 7.66896416e-10 -2.51746992e-09 -3.14941216e-10] [-7.66896416e-10 -3.14941216e-10 2.51746992e-09] [ 7.66896416e-10 3.14941216e-10 2.51746992e-09] [-7.66896416e-10 3.14941216e-10 -2.51746992e-09] [ 7.66896416e-10 -3.14941216e-10 -2.51746992e-09] [-3.14941216e-10 2.51746992e-09 -7.66896416e-10] [ 3.14941216e-10 2.51746992e-09 7.66896416e-10] [ 3.14941216e-10 -2.51746992e-09 -7.66896416e-10] [-3.14941216e-10 -2.51746992e-09 7.66896416e-10] [ 2.51746992e-09 -7.66896416e-10 -3.14941216e-10] [ 2.51746992e-09 7.66896416e-10 3.14941216e-10] [-2.51746992e-09 -7.66896416e-10 3.14941216e-10] [-2.51746992e-09 7.66896416e-10 -3.14941216e-10] [-3.14941216e-10 -7.66896416e-10 2.51746992e-09] [ 3.14941216e-10 7.66896416e-10 2.51746992e-09] [ 3.14941216e-10 -7.66896416e-10 -2.51746992e-09] [-3.14941216e-10 7.66896416e-10 -2.51746992e-09] [ 2.51746992e-09 -3.14941216e-10 -7.66896416e-10] [ 2.51746992e-09 3.14941216e-10 7.66896416e-10] [-2.51746992e-09 3.14941216e-10 -7.66896416e-10] [-2.51746992e-09 -3.14941216e-10 7.66896416e-10] [-7.66896416e-10 2.51746992e-09 -3.14941216e-10] [ 7.66896416e-10 2.51746992e-09 3.14941216e-10] [-7.66896416e-10 -2.51746992e-09 3.14941216e-10] [ 7.66896416e-10 -2.51746992e-09 -3.14941216e-10] [-7.66896416e-10 -3.14941216e-10 2.51746992e-09] [ 7.66896416e-10 3.14941216e-10 2.51746992e-09] [-7.66896416e-10 3.14941216e-10 -2.51746992e-09] [ 7.66896416e-10 -3.14941216e-10 -2.51746992e-09] [-3.14941216e-10 2.51746992e-09 -7.66896416e-10] [ 3.14941216e-10 2.51746992e-09 7.66896416e-10] [ 3.14941216e-10 -2.51746992e-09 -7.66896416e-10] [-3.14941216e-10 -2.51746992e-09 7.66896416e-10] [ 2.51746992e-09 -7.66896416e-10 -3.14941216e-10] [ 2.51746992e-09 7.66896416e-10 3.14941216e-10] [-2.51746992e-09 -7.66896416e-10 3.14941216e-10] [-2.51746992e-09 7.66896416e-10 -3.14941216e-10]] stress = [ 2.22176645e-11 2.22176645e-11 2.22176645e-11 -2.70315908e-27 2.84875374e-61 3.26518539e-60] energy per atom = -4.5124759973880595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0