element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:39:25 -310.577421 0.2766 BFGS: 1 15:39:25 -310.591433 0.2752 BFGS: 2 15:39:25 -310.618695 0.2649 BFGS: 3 15:39:25 -310.624323 0.2597 BFGS: 4 15:39:25 -310.652625 0.2260 BFGS: 5 15:39:25 -310.670241 0.1968 BFGS: 6 15:39:25 -310.687966 0.1704 BFGS: 7 15:39:25 -310.708043 0.1643 BFGS: 8 15:39:25 -310.728702 0.1600 BFGS: 9 15:39:25 -310.748217 0.1400 BFGS: 10 15:39:25 -310.764836 0.1073 BFGS: 11 15:39:25 -310.777087 0.0900 BFGS: 12 15:39:25 -310.783206 0.0921 BFGS: 13 15:39:25 -310.788229 0.0781 BFGS: 14 15:39:25 -310.793679 0.0921 BFGS: 15 15:39:26 -310.798442 0.1022 BFGS: 16 15:39:26 -310.802726 0.0867 BFGS: 17 15:39:26 -310.805198 0.0489 BFGS: 18 15:39:26 -310.805985 0.0196 BFGS: 19 15:39:26 -310.806119 0.0178 BFGS: 20 15:39:26 -310.806146 0.0178 BFGS: 21 15:39:26 -310.806164 0.0174 BFGS: 22 15:39:26 -310.806187 0.0167 BFGS: 23 15:39:26 -310.806220 0.0159 BFGS: 24 15:39:26 -310.806266 0.0151 BFGS: 25 15:39:26 -310.806324 0.0144 BFGS: 26 15:39:26 -310.806392 0.0139 BFGS: 27 15:39:26 -310.806479 0.0135 BFGS: 28 15:39:26 -310.806608 0.0146 BFGS: 29 15:39:27 -310.806816 0.0168 BFGS: 30 15:39:27 -310.807109 0.0187 BFGS: 31 15:39:27 -310.807384 0.0138 BFGS: 32 15:39:27 -310.807522 0.0066 BFGS: 33 15:39:27 -310.807557 0.0033 BFGS: 34 15:39:27 -310.807565 0.0023 BFGS: 35 15:39:27 -310.807569 0.0015 BFGS: 36 15:39:27 -310.807572 0.0014 BFGS: 37 15:39:28 -310.807573 0.0011 BFGS: 38 15:39:28 -310.807574 0.0008 BFGS: 39 15:39:28 -310.807575 0.0003 BFGS: 40 15:39:28 -310.807575 0.0001 BFGS: 41 15:39:28 -310.807575 0.0000 BFGS: 42 15:39:28 -310.807575 0.0000 BFGS: 43 15:39:28 -310.807575 0.0000 BFGS: 44 15:39:28 -310.807575 0.0000 BFGS: 45 15:39:28 -310.807575 0.0000 BFGS: 46 15:39:29 -310.807575 0.0000 BFGS: 47 15:39:29 -310.807575 0.0000 BFGS: 48 15:39:29 -310.807575 0.0000 BFGS: 49 15:39:29 -310.807575 0.0000 BFGS: 50 15:39:29 -310.807575 0.0000 BFGS: 51 15:39:29 -310.807575 0.0000 BFGS: 52 15:39:30 -310.807575 0.0000 Minimization converged after 52 steps. Maximum force component: 5.534092791664726e-09 eV/Angstrom Maximum stress component: 1.6503635739580556e-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'] basis = [[0.00000000e+00 0.00000000e+00 3.17996344e-01] [2.52432418e-35 0.00000000e+00 8.17996344e-01] [0.00000000e+00 1.54829366e-35 6.82003656e-01] [4.82653384e-35 7.84461194e-36 1.82003656e-01] [3.33333333e-01 6.66666667e-01 3.19181740e-01] [6.66666667e-01 3.33333333e-01 8.19181740e-01] [6.66666667e-01 3.33333333e-01 6.80818260e-01] [3.33333333e-01 6.66666667e-01 1.80818260e-01] [5.33594062e-01 6.71881247e-02 2.50000000e-01] [9.32811875e-01 4.66405938e-01 2.50000000e-01] [5.33594062e-01 4.66405938e-01 2.50000000e-01] [4.66405938e-01 9.32811875e-01 7.50000000e-01] [6.71881247e-02 5.33594062e-01 7.50000000e-01] [4.66405938e-01 5.33594062e-01 7.50000000e-01] [7.97054386e-01 5.94108773e-01 2.50000000e-01] [4.05891227e-01 2.02945614e-01 2.50000000e-01] [7.97054386e-01 2.02945614e-01 2.50000000e-01] [2.02945614e-01 4.05891227e-01 7.50000000e-01] [5.94108773e-01 7.97054386e-01 7.50000000e-01] [2.02945614e-01 7.97054386e-01 7.50000000e-01] [5.42559326e-01 8.51186526e-02 6.35512399e-01] [9.14881347e-01 4.57440674e-01 6.35512399e-01] [5.42559326e-01 4.57440674e-01 6.35512399e-01] [4.57440674e-01 9.14881347e-01 1.35512399e-01] [8.51186526e-02 5.42559326e-01 1.35512399e-01] [4.57440674e-01 5.42559326e-01 1.35512399e-01] [8.51186526e-02 5.42559326e-01 3.64487601e-01] [4.57440674e-01 9.14881347e-01 3.64487601e-01] [4.57440674e-01 5.42559326e-01 3.64487601e-01] [9.14881347e-01 4.57440674e-01 8.64487601e-01] [5.42559326e-01 8.51186526e-02 8.64487601e-01] [5.42559326e-01 4.57440674e-01 8.64487601e-01] [8.76341529e-01 7.52683059e-01 1.39079706e-01] [2.47316941e-01 1.23658471e-01 1.39079706e-01] [8.76341529e-01 1.23658471e-01 1.39079706e-01] [1.23658471e-01 2.47316941e-01 6.39079706e-01] [7.52683059e-01 8.76341529e-01 6.39079706e-01] [1.23658471e-01 8.76341529e-01 6.39079706e-01] [7.52683059e-01 8.76341529e-01 8.60920294e-01] [1.23658471e-01 2.47316941e-01 8.60920294e-01] [1.23658471e-01 8.76341529e-01 8.60920294e-01] [2.47316941e-01 1.23658471e-01 3.60920294e-01] [8.76341529e-01 7.52683059e-01 3.60920294e-01] [8.76341529e-01 1.23658471e-01 3.60920294e-01] [2.80230850e-01 9.49893881e-01 6.44848753e-02] [5.01061189e-02 3.30336969e-01 6.44848753e-02] [6.69663031e-01 7.19769150e-01 6.44848753e-02] [7.19769150e-01 5.01061189e-02 5.64484875e-01] [9.49893881e-01 6.69663031e-01 5.64484875e-01] [3.30336969e-01 2.80230850e-01 5.64484875e-01] [9.49893881e-01 2.80230850e-01 9.35515125e-01] [3.30336969e-01 5.01061189e-02 9.35515125e-01] [7.19769150e-01 6.69663031e-01 9.35515125e-01] [5.01061189e-02 7.19769150e-01 4.35515125e-01] [6.69663031e-01 9.49893881e-01 4.35515125e-01] [2.80230850e-01 3.30336969e-01 4.35515125e-01] [7.19769150e-01 5.01061189e-02 9.35515125e-01] [9.49893881e-01 6.69663031e-01 9.35515125e-01] [3.30336969e-01 2.80230850e-01 9.35515125e-01] [2.80230850e-01 9.49893881e-01 4.35515125e-01] [5.01061189e-02 3.30336969e-01 4.35515125e-01] [6.69663031e-01 7.19769150e-01 4.35515125e-01] [5.01061189e-02 7.19769150e-01 6.44848753e-02] [6.69663031e-01 9.49893881e-01 6.44848753e-02] [2.80230850e-01 3.30336969e-01 6.44848753e-02] [9.49893881e-01 2.80230850e-01 5.64484875e-01] [3.30336969e-01 5.01061189e-02 5.64484875e-01] [7.19769150e-01 6.69663031e-01 5.64484875e-01]] cellpar = Cell([[10.326204294332422, -1.8560535600309518e-18, -2.4386009666039587e-37], [-5.163102147166211, 8.942755243559825, -9.475317727268552e-37], [7.463658160068929e-37, 3.169093731576336e-36, 16.95489372184682]]) forces = [[ 1.10309589e-30 -7.34853125e-31 5.53409279e-09] [-8.48535299e-31 8.81823750e-31 5.53409279e-09] [ 8.48535299e-32 7.34853125e-31 -5.53409279e-09] [ 5.93974709e-31 -4.40911875e-31 -5.53409279e-09] [ 4.56087723e-31 9.18566406e-32 -4.18553544e-09] [-3.39414119e-31 2.93941250e-31 -4.18553544e-09] [-4.24267649e-31 7.82408152e-46 4.18553544e-09] [-7.21255004e-31 -2.20455937e-31 4.18553544e-09] [ 1.44560340e-25 1.07615454e-09 -1.39323467e-31] [-9.31977168e-10 -5.38077269e-10 6.26955600e-31] [ 9.31977168e-10 -5.38077269e-10 -1.39323467e-31] [-1.44560340e-25 -1.07615454e-09 1.28697047e-46] [ 9.31977168e-10 5.38077269e-10 -8.63577764e-47] [-9.31977168e-10 5.38077269e-10 -4.23392705e-47] [ 4.69559600e-26 -1.93277781e-10 1.39323467e-31] [ 1.67383469e-10 9.66388907e-11 -6.96617334e-32] [-1.67383469e-10 9.66388907e-11 -7.60414976e-48] [ 3.09268842e-27 1.93277781e-10 -1.39323467e-31] [-1.67383469e-10 -9.66388907e-11 6.96617334e-32] [ 1.67383469e-10 -9.66388907e-11 7.60414976e-48] [ 7.28652690e-27 -2.50541883e-10 -1.33132087e-09] [ 2.16975636e-10 1.25270942e-10 -1.33132087e-09] [-2.16975636e-10 1.25270942e-10 -1.33132087e-09] [-7.28652690e-27 2.50541883e-10 -1.33132087e-09] [-2.16975636e-10 -1.25270942e-10 -1.33132087e-09] [ 2.16975636e-10 -1.25270942e-10 -1.33132087e-09] [-2.16975636e-10 -1.25270942e-10 1.33132087e-09] [-4.06522925e-26 2.50541883e-10 1.33132087e-09] [ 2.16975636e-10 -1.25270942e-10 1.33132087e-09] [ 2.16975636e-10 1.25270942e-10 1.33132087e-09] [ 7.28652690e-27 -2.50541883e-10 1.33132087e-09] [-2.16975636e-10 1.25270942e-10 1.33132087e-09] [-6.98798028e-26 3.97172205e-10 2.21307162e-09] [-3.43961219e-10 -1.98586102e-10 2.21307162e-09] [ 3.43961219e-10 -1.98586102e-10 2.21307162e-09] [-4.36809986e-27 -3.97172205e-10 2.21307162e-09] [ 3.43961219e-10 1.98586102e-10 2.21307162e-09] [-3.43961219e-10 1.98586102e-10 2.21307162e-09] [ 3.43961219e-10 1.98586102e-10 -2.21307162e-09] [-3.02174940e-26 -3.97172205e-10 -2.21307162e-09] [-3.43961219e-10 1.98586102e-10 -2.21307162e-09] [-3.43961219e-10 -1.98586102e-10 -2.21307162e-09] [-3.14827160e-27 3.97172205e-10 -2.21307162e-09] [ 3.43961219e-10 -1.98586102e-10 -2.21307162e-09] [ 4.03715041e-10 5.71301791e-10 -9.19608317e-10] [-6.96619385e-10 6.39765855e-11 -9.19608317e-10] [ 2.92904344e-10 -6.35278377e-10 -9.19608317e-10] [-4.03715041e-10 -5.71301791e-10 -9.19608317e-10] [ 6.96619385e-10 -6.39765855e-11 -9.19608317e-10] [-2.92904344e-10 6.35278377e-10 -9.19608317e-10] [ 2.92904344e-10 6.35278377e-10 9.19608317e-10] [ 4.03715041e-10 -5.71301791e-10 9.19608317e-10] [-6.96619385e-10 -6.39765855e-11 9.19608317e-10] [-2.92904344e-10 -6.35278377e-10 9.19608317e-10] [-4.03715041e-10 5.71301791e-10 9.19608317e-10] [ 6.96619385e-10 6.39765855e-11 9.19608317e-10] [-4.03715041e-10 -5.71301791e-10 9.19608317e-10] [ 6.96619385e-10 -6.39765855e-11 9.19608317e-10] [-2.92904344e-10 6.35278377e-10 9.19608317e-10] [ 4.03715041e-10 5.71301791e-10 9.19608317e-10] [-6.96619385e-10 6.39765855e-11 9.19608317e-10] [ 2.92904344e-10 -6.35278377e-10 9.19608317e-10] [-2.92904344e-10 -6.35278377e-10 -9.19608317e-10] [-4.03715041e-10 5.71301791e-10 -9.19608317e-10] [ 6.96619385e-10 6.39765855e-11 -9.19608317e-10] [ 2.92904344e-10 6.35278377e-10 -9.19608317e-10] [ 4.03715041e-10 -5.71301791e-10 -9.19608317e-10] [-6.96619385e-10 -6.39765855e-11 -9.19608317e-10]] stress = [ 1.65036357e-11 1.65036357e-11 5.77656129e-12 -2.70977223e-35 -4.69346319e-35 -3.51773635e-27] energy per atom = -4.5706996293677244 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0