element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 09:43:41 -493.046674 0.423311 BFGS: 1 09:43:41 -493.171651 0.343197 BFGS: 2 09:43:41 -493.430581 0.241858 BFGS: 3 09:43:41 -493.448862 0.193427 BFGS: 4 09:43:41 -493.484461 0.075662 BFGS: 5 09:43:41 -493.486445 0.074594 BFGS: 6 09:43:41 -493.490981 0.069240 BFGS: 7 09:43:41 -493.493050 0.064602 BFGS: 8 09:43:42 -493.494958 0.059441 BFGS: 9 09:43:42 -493.496404 0.056191 BFGS: 10 09:43:42 -493.497870 0.053982 BFGS: 11 09:43:42 -493.498953 0.053196 BFGS: 12 09:43:42 -493.500081 0.052375 BFGS: 13 09:43:42 -493.501664 0.063480 BFGS: 14 09:43:42 -493.503745 0.064426 BFGS: 15 09:43:42 -493.505527 0.042545 BFGS: 16 09:43:42 -493.506473 0.031781 BFGS: 17 09:43:43 -493.506922 0.029270 BFGS: 18 09:43:43 -493.507247 0.027848 BFGS: 19 09:43:43 -493.507507 0.026878 BFGS: 20 09:43:43 -493.507670 0.026260 BFGS: 21 09:43:43 -493.507807 0.025578 BFGS: 22 09:43:44 -493.508012 0.024476 BFGS: 23 09:43:44 -493.508353 0.030969 BFGS: 24 09:43:44 -493.508804 0.027247 BFGS: 25 09:43:44 -493.509213 0.021654 BFGS: 26 09:43:45 -493.509468 0.014022 BFGS: 27 09:43:45 -493.509601 0.008957 BFGS: 28 09:43:45 -493.509663 0.006513 BFGS: 29 09:43:45 -493.509686 0.005596 BFGS: 30 09:43:45 -493.509694 0.005453 BFGS: 31 09:43:45 -493.509702 0.005570 BFGS: 32 09:43:45 -493.509711 0.005819 BFGS: 33 09:43:45 -493.509720 0.005918 BFGS: 34 09:43:45 -493.509727 0.005815 BFGS: 35 09:43:45 -493.509734 0.005601 BFGS: 36 09:43:45 -493.509741 0.005355 BFGS: 37 09:43:45 -493.509748 0.005181 BFGS: 38 09:43:45 -493.509754 0.005139 BFGS: 39 09:43:46 -493.509762 0.005184 BFGS: 40 09:43:46 -493.509775 0.005276 BFGS: 41 09:43:46 -493.509797 0.007383 BFGS: 42 09:43:46 -493.509828 0.007415 BFGS: 43 09:43:46 -493.509862 0.005077 BFGS: 44 09:43:46 -493.509890 0.004713 BFGS: 45 09:43:46 -493.509916 0.004665 BFGS: 46 09:43:46 -493.509943 0.006243 BFGS: 47 09:43:46 -493.509969 0.004946 BFGS: 48 09:43:46 -493.509987 0.004250 BFGS: 49 09:43:47 -493.510002 0.004252 BFGS: 50 09:43:47 -493.510020 0.004111 BFGS: 51 09:43:47 -493.510040 0.004754 BFGS: 52 09:43:47 -493.510054 0.002878 BFGS: 53 09:43:47 -493.510059 0.002093 BFGS: 54 09:43:47 -493.510061 0.001636 BFGS: 55 09:43:47 -493.510064 0.002037 BFGS: 56 09:43:47 -493.510068 0.002003 BFGS: 57 09:43:47 -493.510073 0.001747 BFGS: 58 09:43:47 -493.510077 0.001610 BFGS: 59 09:43:47 -493.510080 0.001063 BFGS: 60 09:43:47 -493.510081 0.000943 BFGS: 61 09:43:47 -493.510081 0.000423 BFGS: 62 09:43:47 -493.510081 0.000096 BFGS: 63 09:43:47 -493.510081 0.000066 BFGS: 64 09:43:48 -493.510081 0.000047 BFGS: 65 09:43:48 -493.510081 0.000044 BFGS: 66 09:43:48 -493.510081 0.000044 BFGS: 67 09:43:48 -493.510081 0.000045 BFGS: 68 09:43:48 -493.510081 0.000046 BFGS: 69 09:43:48 -493.510081 0.000046 BFGS: 70 09:43:48 -493.510081 0.000047 BFGS: 71 09:43:48 -493.510081 0.000047 BFGS: 72 09:43:48 -493.510081 0.000045 BFGS: 73 09:43:48 -493.510081 0.000041 BFGS: 74 09:43:48 -493.510081 0.000047 BFGS: 75 09:43:48 -493.510081 0.000055 BFGS: 76 09:43:48 -493.510081 0.000059 BFGS: 77 09:43:48 -493.510081 0.000042 BFGS: 78 09:43:49 -493.510081 0.000022 BFGS: 79 09:43:49 -493.510081 0.000011 BFGS: 80 09:43:49 -493.510081 0.000004 BFGS: 81 09:43:49 -493.510081 0.000002 BFGS: 82 09:43:49 -493.510081 0.000001 BFGS: 83 09:43:49 -493.510081 0.000001 BFGS: 84 09:43:49 -493.510081 0.000000 BFGS: 85 09:43:49 -493.510081 0.000000 BFGS: 86 09:43:49 -493.510081 0.000000 BFGS: 87 09:43:49 -493.510081 0.000000 Minimization converged after 87 steps. Maximum force component: 3.5489811844521828e-09 eV/Angstrom Maximum stress component: 7.35850955941512e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.90411357e-36 1.45404673e-01 2.50000000e-01] [4.66220033e-36 8.54595327e-01 7.50000000e-01] [5.00000000e-01 6.45404673e-01 2.50000000e-01] [5.00000000e-01 3.54595327e-01 7.50000000e-01] [3.97247801e-01 1.38122874e-16 9.68068906e-37] [6.02752199e-01 1.38122874e-16 5.00000000e-01] [8.97247801e-01 5.00000000e-01 6.00921847e-37] [1.02752199e-01 5.00000000e-01 5.00000000e-01] [6.02752199e-01 1.38122874e-16 0.00000000e+00] [3.97247801e-01 1.38122874e-16 5.00000000e-01] [1.02752199e-01 5.00000000e-01 0.00000000e+00] [8.97247801e-01 5.00000000e-01 5.00000000e-01] [1.82425731e-37 7.48721586e-01 5.57656485e-01] [0.00000000e+00 2.51278414e-01 5.76564851e-02] [1.76474282e-37 7.48721586e-01 9.42343515e-01] [0.00000000e+00 2.51278414e-01 4.42343515e-01] [5.00000000e-01 2.48721586e-01 5.57656485e-01] [5.00000000e-01 7.51278414e-01 5.76564851e-02] [5.00000000e-01 2.48721586e-01 9.42343515e-01] [5.00000000e-01 7.51278414e-01 4.42343515e-01] [0.00000000e+00 5.75026810e-01 6.32180207e-01] [0.00000000e+00 4.24973190e-01 1.32180207e-01] [0.00000000e+00 5.75026810e-01 8.67819793e-01] [6.78015011e-38 4.24973190e-01 3.67819793e-01] [5.00000000e-01 7.50268096e-02 6.32180207e-01] [5.00000000e-01 9.24973190e-01 1.32180207e-01] [5.00000000e-01 7.50268096e-02 8.67819793e-01] [5.00000000e-01 9.24973190e-01 3.67819793e-01] [1.16799445e-01 4.38785649e-02 2.50000000e-01] [8.83200555e-01 9.56121435e-01 7.50000000e-01] [8.83200555e-01 4.38785649e-02 2.50000000e-01] [1.16799445e-01 9.56121435e-01 7.50000000e-01] [6.16799445e-01 5.43878565e-01 2.50000000e-01] [3.83200555e-01 4.56121435e-01 7.50000000e-01] [3.83200555e-01 5.43878565e-01 2.50000000e-01] [6.16799445e-01 4.56121435e-01 7.50000000e-01] [4.29431634e-01 3.69802473e-01 2.50000000e-01] [5.70568366e-01 6.30197527e-01 7.50000000e-01] [5.70568366e-01 3.69802473e-01 2.50000000e-01] [4.29431634e-01 6.30197527e-01 7.50000000e-01] [9.29431634e-01 8.69802473e-01 2.50000000e-01] [7.05683664e-02 1.30197527e-01 7.50000000e-01] [7.05683664e-02 8.69802473e-01 2.50000000e-01] [9.29431634e-01 1.30197527e-01 7.50000000e-01] [6.20674937e-01 2.85229174e-01 4.41757257e-01] [3.79325063e-01 7.14770826e-01 9.41757257e-01] [3.79325063e-01 2.85229174e-01 5.82427428e-02] [6.20674937e-01 7.14770826e-01 5.58242743e-01] [1.20674937e-01 7.85229174e-01 4.41757257e-01] [8.79325063e-01 2.14770826e-01 9.41757257e-01] [8.79325063e-01 7.85229174e-01 5.82427428e-02] [1.20674937e-01 2.14770826e-01 5.58242743e-01] [3.79325063e-01 7.14770826e-01 5.58242743e-01] [6.20674937e-01 2.85229174e-01 5.82427428e-02] [6.20674937e-01 7.14770826e-01 9.41757257e-01] [3.79325063e-01 2.85229174e-01 4.41757257e-01] [8.79325063e-01 2.14770826e-01 5.58242743e-01] [1.20674937e-01 7.85229174e-01 5.82427428e-02] [1.20674937e-01 2.14770826e-01 9.41757257e-01] [8.79325063e-01 7.85229174e-01 4.41757257e-01] [6.75828679e-01 1.23139444e-01 3.71093830e-01] [3.24171321e-01 8.76860556e-01 8.71093830e-01] [3.24171321e-01 1.23139444e-01 1.28906170e-01] [6.75828679e-01 8.76860556e-01 6.28906170e-01] [1.75828679e-01 6.23139444e-01 3.71093830e-01] [8.24171321e-01 3.76860556e-01 8.71093830e-01] [8.24171321e-01 6.23139444e-01 1.28906170e-01] [1.75828679e-01 3.76860556e-01 6.28906170e-01] [3.24171321e-01 8.76860556e-01 6.28906170e-01] [6.75828679e-01 1.23139444e-01 1.28906170e-01] [6.75828679e-01 8.76860556e-01 8.71093830e-01] [3.24171321e-01 1.23139444e-01 3.71093830e-01] [8.24171321e-01 3.76860556e-01 6.28906170e-01] [1.75828679e-01 6.23139444e-01 1.28906170e-01] [1.75828679e-01 3.76860556e-01 8.71093830e-01] [8.24171321e-01 6.23139444e-01 3.71093830e-01] [8.07140016e-01 8.22197058e-02 4.42530609e-01] [1.92859984e-01 9.17780294e-01 9.42530609e-01] [1.92859984e-01 8.22197058e-02 5.74693909e-02] [8.07140016e-01 9.17780294e-01 5.57469391e-01] [3.07140016e-01 5.82219706e-01 4.42530609e-01] [6.92859984e-01 4.17780294e-01 9.42530609e-01] [6.92859984e-01 5.82219706e-01 5.74693909e-02] [3.07140016e-01 4.17780294e-01 5.57469391e-01] [1.92859984e-01 9.17780294e-01 5.57469391e-01] [8.07140016e-01 8.22197058e-02 5.74693909e-02] [8.07140016e-01 9.17780294e-01 9.42530609e-01] [1.92859984e-01 8.22197058e-02 4.42530609e-01] [6.92859984e-01 4.17780294e-01 5.57469391e-01] [3.07140016e-01 5.82219706e-01 5.74693909e-02] [3.07140016e-01 4.17780294e-01 9.42530609e-01] [6.92859984e-01 5.82219706e-01 4.42530609e-01]] cellpar = Cell([[16.865988031299626, 1.30364733271208e-36, 0.0], [-5.50075838703905e-37, 12.872266147411931, 0.0], [0.0, 0.0, 10.041593055453777]]) forces = [[ 9.08784124e-47 -2.12663605e-09 -4.95088762e-31] [-9.08784124e-47 2.12663605e-09 4.95088762e-31] [ 1.03944676e-31 -2.12663605e-09 -2.47544381e-31] [-1.03944676e-31 2.12663605e-09 2.47544381e-31] [-1.61914824e-09 -1.25151179e-46 0.00000000e+00] [ 1.61914824e-09 6.34651720e-31 0.00000000e+00] [-1.61914824e-09 -1.25151179e-46 -6.18860952e-32] [ 1.61914824e-09 1.58662930e-31 -6.18860952e-32] [ 1.61914824e-09 1.25151179e-46 0.00000000e+00] [-1.61914824e-09 -1.25151179e-46 0.00000000e+00] [ 1.61914824e-09 1.25151179e-46 0.00000000e+00] [-1.61914824e-09 -1.58662930e-31 3.09430476e-32] [ 1.11300209e-46 -2.60452435e-09 -1.50550437e-09] [-1.11300209e-46 2.60452435e-09 -1.50550437e-09] [ 1.11300209e-46 -2.60452435e-09 1.50550437e-09] [-1.11300209e-46 2.60452435e-09 1.50550437e-09] [ 1.11300209e-46 -2.60452435e-09 -1.50550437e-09] [-1.11300209e-46 2.60452435e-09 -1.50550437e-09] [ 1.11300209e-46 -2.60452435e-09 1.50550437e-09] [-1.11300209e-46 2.60452435e-09 1.50550437e-09] [ 5.19723382e-32 3.54898118e-09 -1.93688566e-09] [ 1.51660071e-46 -3.54898118e-09 -1.93688566e-09] [-1.51660071e-46 3.54898118e-09 1.93688566e-09] [ 1.51660071e-46 -3.54898118e-09 1.93688566e-09] [-1.51660071e-46 3.54898118e-09 -1.93688566e-09] [ 1.51660071e-46 -3.54898118e-09 -1.93688566e-09] [-1.51660071e-46 3.54898118e-09 1.93688566e-09] [ 1.51660071e-46 -3.54898118e-09 1.93688566e-09] [-2.02322316e-09 2.02626437e-09 1.23772190e-31] [ 2.02322316e-09 -2.02626437e-09 -1.23772190e-31] [ 2.02322316e-09 2.02626437e-09 1.23772190e-31] [-2.02322316e-09 -2.02626437e-09 -1.23772190e-31] [-2.02322316e-09 2.02626437e-09 0.00000000e+00] [ 2.02322316e-09 -2.02626437e-09 6.18860952e-32] [ 2.02322316e-09 2.02626437e-09 2.47544381e-31] [-2.02322316e-09 -2.02626437e-09 0.00000000e+00] [ 6.23787506e-10 -1.94264042e-09 -9.90177523e-31] [-6.23787506e-10 1.94264042e-09 7.42633143e-31] [-6.23787506e-10 -1.94264042e-09 -4.95088762e-31] [ 6.23787506e-10 1.94264042e-09 4.95088762e-31] [ 6.23787506e-10 -1.94264042e-09 -1.48526629e-30] [-6.23787506e-10 1.94264042e-09 3.71316571e-31] [-6.23787506e-10 -1.94264042e-09 0.00000000e+00] [ 6.23787506e-10 1.94264042e-09 0.00000000e+00] [-1.09906346e-09 -1.95385624e-10 1.48967642e-09] [ 1.09906346e-09 1.95385624e-10 1.48967642e-09] [ 1.09906346e-09 -1.95385624e-10 -1.48967642e-09] [-1.09906346e-09 1.95385624e-10 -1.48967642e-09] [-1.09906346e-09 -1.95385624e-10 1.48967642e-09] [ 1.09906346e-09 1.95385624e-10 1.48967642e-09] [ 1.09906346e-09 -1.95385624e-10 -1.48967642e-09] [-1.09906346e-09 1.95385624e-10 -1.48967642e-09] [ 1.09906346e-09 1.95385624e-10 -1.48967642e-09] [-1.09906346e-09 -1.95385624e-10 -1.48967642e-09] [-1.09906346e-09 1.95385624e-10 1.48967642e-09] [ 1.09906346e-09 -1.95385624e-10 1.48967642e-09] [ 1.09906346e-09 1.95385624e-10 -1.48967642e-09] [-1.09906346e-09 -1.95385624e-10 -1.48967642e-09] [-1.09906346e-09 1.95385624e-10 1.48967642e-09] [ 1.09906346e-09 -1.95385624e-10 1.48967642e-09] [-7.66464798e-10 -2.40441756e-10 7.18111978e-10] [ 7.66464798e-10 2.40441756e-10 7.18111978e-10] [ 7.66464798e-10 -2.40441756e-10 -7.18111978e-10] [-7.66464798e-10 2.40441756e-10 -7.18111978e-10] [-7.66464798e-10 -2.40441756e-10 7.18111978e-10] [ 7.66464798e-10 2.40441756e-10 7.18111978e-10] [ 7.66464798e-10 -2.40441756e-10 -7.18111978e-10] [-7.66464798e-10 2.40441756e-10 -7.18111978e-10] [ 7.66464798e-10 2.40441756e-10 -7.18111978e-10] [-7.66464798e-10 -2.40441756e-10 -7.18111978e-10] [-7.66464798e-10 2.40441756e-10 7.18111978e-10] [ 7.66464798e-10 -2.40441756e-10 7.18111978e-10] [ 7.66464798e-10 2.40441756e-10 -7.18111978e-10] [-7.66464798e-10 -2.40441756e-10 -7.18111978e-10] [-7.66464798e-10 2.40441756e-10 7.18111978e-10] [ 7.66464798e-10 -2.40441756e-10 7.18111978e-10] [-5.09013311e-10 1.24111436e-09 9.23978721e-10] [ 5.09013311e-10 -1.24111436e-09 9.23978721e-10] [ 5.09013311e-10 1.24111436e-09 -9.23978721e-10] [-5.09013311e-10 -1.24111436e-09 -9.23978721e-10] [-5.09013311e-10 1.24111436e-09 9.23978721e-10] [ 5.09013311e-10 -1.24111436e-09 9.23978721e-10] [ 5.09013311e-10 1.24111436e-09 -9.23978721e-10] [-5.09013311e-10 -1.24111436e-09 -9.23978721e-10] [ 5.09013311e-10 -1.24111436e-09 -9.23978721e-10] [-5.09013311e-10 1.24111436e-09 -9.23978721e-10] [-5.09013311e-10 -1.24111436e-09 9.23978721e-10] [ 5.09013311e-10 1.24111436e-09 9.23978721e-10] [ 5.09013311e-10 -1.24111436e-09 -9.23978721e-10] [-5.09013311e-10 1.24111436e-09 -9.23978721e-10] [-5.09013311e-10 -1.24111436e-09 9.23978721e-10] [ 5.09013311e-10 1.24111436e-09 9.23978721e-10]] stress = [ 7.35850956e-12 -2.61951584e-12 -5.80421342e-12 0.00000000e+00 0.00000000e+00 3.79658332e-49] energy per atom = -2.2009951702559376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0