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 15:57:46 -493.046674 0.423311 BFGS: 1 15:57:46 -493.171651 0.343197 BFGS: 2 15:57:46 -493.430581 0.241858 BFGS: 3 15:57:46 -493.448862 0.193427 BFGS: 4 15:57:46 -493.484461 0.075662 BFGS: 5 15:57:46 -493.486445 0.074594 BFGS: 6 15:57:46 -493.490981 0.069240 BFGS: 7 15:57:47 -493.493050 0.064602 BFGS: 8 15:57:47 -493.494958 0.059441 BFGS: 9 15:57:47 -493.496404 0.056191 BFGS: 10 15:57:47 -493.497870 0.053982 BFGS: 11 15:57:48 -493.498953 0.053196 BFGS: 12 15:57:48 -493.500081 0.052375 BFGS: 13 15:57:48 -493.501664 0.063480 BFGS: 14 15:57:48 -493.503745 0.064426 BFGS: 15 15:57:48 -493.505527 0.042545 BFGS: 16 15:57:48 -493.506473 0.031781 BFGS: 17 15:57:49 -493.506922 0.029270 BFGS: 18 15:57:49 -493.507247 0.027848 BFGS: 19 15:57:49 -493.507507 0.026878 BFGS: 20 15:57:49 -493.507670 0.026260 BFGS: 21 15:57:49 -493.507807 0.025578 BFGS: 22 15:57:49 -493.508012 0.024476 BFGS: 23 15:57:49 -493.508353 0.030969 BFGS: 24 15:57:49 -493.508804 0.027247 BFGS: 25 15:57:49 -493.509213 0.021654 BFGS: 26 15:57:50 -493.509468 0.014022 BFGS: 27 15:57:50 -493.509601 0.008957 BFGS: 28 15:57:50 -493.509663 0.006513 BFGS: 29 15:57:50 -493.509686 0.005596 BFGS: 30 15:57:50 -493.509694 0.005453 BFGS: 31 15:57:50 -493.509702 0.005570 BFGS: 32 15:57:50 -493.509711 0.005819 BFGS: 33 15:57:50 -493.509720 0.005918 BFGS: 34 15:57:50 -493.509727 0.005815 BFGS: 35 15:57:51 -493.509734 0.005601 BFGS: 36 15:57:51 -493.509741 0.005355 BFGS: 37 15:57:51 -493.509748 0.005181 BFGS: 38 15:57:51 -493.509754 0.005139 BFGS: 39 15:57:51 -493.509762 0.005184 BFGS: 40 15:57:51 -493.509775 0.005276 BFGS: 41 15:57:51 -493.509797 0.007383 BFGS: 42 15:57:51 -493.509828 0.007415 BFGS: 43 15:57:51 -493.509862 0.005077 BFGS: 44 15:57:52 -493.509890 0.004713 BFGS: 45 15:57:52 -493.509916 0.004665 BFGS: 46 15:57:52 -493.509943 0.006243 BFGS: 47 15:57:52 -493.509969 0.004946 BFGS: 48 15:57:52 -493.509987 0.004250 BFGS: 49 15:57:52 -493.510002 0.004252 BFGS: 50 15:57:52 -493.510020 0.004111 BFGS: 51 15:57:52 -493.510040 0.004754 BFGS: 52 15:57:53 -493.510054 0.002878 BFGS: 53 15:57:53 -493.510059 0.002093 BFGS: 54 15:57:53 -493.510061 0.001636 BFGS: 55 15:57:53 -493.510064 0.002037 BFGS: 56 15:57:53 -493.510068 0.002003 BFGS: 57 15:57:53 -493.510073 0.001747 BFGS: 58 15:57:53 -493.510077 0.001610 BFGS: 59 15:57:53 -493.510080 0.001063 BFGS: 60 15:57:53 -493.510081 0.000943 BFGS: 61 15:57:53 -493.510081 0.000423 BFGS: 62 15:57:53 -493.510081 0.000096 BFGS: 63 15:57:53 -493.510081 0.000066 BFGS: 64 15:57:53 -493.510081 0.000047 BFGS: 65 15:57:53 -493.510081 0.000044 BFGS: 66 15:57:53 -493.510081 0.000044 BFGS: 67 15:57:53 -493.510081 0.000045 BFGS: 68 15:57:53 -493.510081 0.000046 BFGS: 69 15:57:54 -493.510081 0.000046 BFGS: 70 15:57:54 -493.510081 0.000047 BFGS: 71 15:57:54 -493.510081 0.000047 BFGS: 72 15:57:54 -493.510081 0.000045 BFGS: 73 15:57:54 -493.510081 0.000041 BFGS: 74 15:57:54 -493.510081 0.000047 BFGS: 75 15:57:54 -493.510081 0.000055 BFGS: 76 15:57:54 -493.510081 0.000059 BFGS: 77 15:57:54 -493.510081 0.000042 BFGS: 78 15:57:54 -493.510081 0.000022 BFGS: 79 15:57:54 -493.510081 0.000011 BFGS: 80 15:57:54 -493.510081 0.000004 BFGS: 81 15:57:54 -493.510081 0.000002 BFGS: 82 15:57:54 -493.510081 0.000001 BFGS: 83 15:57:54 -493.510081 0.000001 BFGS: 84 15:57:54 -493.510081 0.000000 BFGS: 85 15:57:54 -493.510081 0.000000 BFGS: 86 15:57:54 -493.510081 0.000000 BFGS: 87 15:57:54 -493.510081 0.000000 Minimization converged after 87 steps. Maximum force component: 3.5489870426133607e-09 eV/Angstrom Maximum stress component: 7.358749930826073e-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 = [[0.00000000e+00 1.45404673e-01 2.50000000e-01] [0.00000000e+00 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 9.39258389e-37] [6.02752199e-01 1.38122874e-16 5.00000000e-01] [8.97247801e-01 5.00000000e-01 1.13390184e-36] [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] [0.00000000e+00 7.48721586e-01 5.57656485e-01] [4.22800669e-37 2.51278414e-01 5.76564851e-02] [0.00000000e+00 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] [4.98767542e-37 5.75026810e-01 6.32180207e-01] [1.96606838e-37 4.24973190e-01 1.32180207e-01] [1.17632269e-37 5.75026810e-01 8.67819793e-01] [8.51604950e-39 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([[16.86598803129963, 1.689398579046654e-37, 0.0], [3.6067137292297515e-37, 12.872266147411935, 0.0], [0.0, 0.0, 10.041593055453777]]) forces = [[-5.95866183e-47 -2.12663069e-09 4.95088762e-31] [ 5.95866183e-47 2.12663069e-09 -4.95088762e-31] [-5.95866183e-47 -2.12663069e-09 2.47544381e-31] [ 5.95866183e-47 2.12663069e-09 -2.47544381e-31] [-1.61913494e-09 -3.96657325e-32 -2.47544381e-31] [ 1.61913494e-09 -7.93314650e-32 9.28291428e-32] [-1.61913494e-09 -1.62182273e-47 -2.47544381e-31] [ 1.61913494e-09 1.62182273e-47 1.23772190e-31] [ 1.61913494e-09 1.18997198e-31 0.00000000e+00] [-1.61913494e-09 -1.62182273e-47 1.54715238e-31] [ 1.61913494e-09 1.62182273e-47 0.00000000e+00] [-1.61913494e-09 -1.62182273e-47 1.23772190e-31] [-7.29770108e-47 -2.60453026e-09 -1.50550405e-09] [ 7.29770108e-47 2.60453026e-09 -1.50550405e-09] [-7.29770108e-47 -2.60453026e-09 1.50550405e-09] [-4.15778706e-31 2.60453026e-09 1.50550405e-09] [-7.29770108e-47 -2.60453026e-09 -1.50550405e-09] [ 7.29770108e-47 2.60453026e-09 -1.50550405e-09] [ 2.07889353e-31 -2.60453026e-09 1.50550405e-09] [-4.15778706e-31 2.60453026e-09 1.50550405e-09] [ 9.94399909e-47 3.54898704e-09 -1.93690658e-09] [-9.94399909e-47 -3.54898704e-09 -1.93690658e-09] [ 2.47680674e-32 3.54898704e-09 1.93690658e-09] [-2.59861691e-32 -3.54898704e-09 1.93690658e-09] [ 9.94399909e-47 3.54898704e-09 -1.93690658e-09] [-9.94399909e-47 -3.54898704e-09 -1.93690658e-09] [ 9.94399909e-47 3.54898704e-09 1.93690658e-09] [-9.94399909e-47 -3.54898704e-09 1.93690658e-09] [-2.02323041e-09 2.02625265e-09 2.47544381e-31] [ 2.02323041e-09 -2.02625265e-09 0.00000000e+00] [ 2.02323041e-09 2.02625265e-09 0.00000000e+00] [-2.02323041e-09 -2.02625265e-09 -3.09430476e-31] [-2.02323041e-09 2.02625265e-09 2.47544381e-31] [ 2.02323041e-09 -2.02625265e-09 -1.23772190e-31] [ 2.02323041e-09 2.02625265e-09 0.00000000e+00] [-2.02323041e-09 -2.02625265e-09 -1.23772190e-31] [ 6.23773455e-10 -1.94264617e-09 0.00000000e+00] [-6.23773455e-10 1.94264617e-09 1.23772190e-31] [-6.23773455e-10 -1.94264617e-09 0.00000000e+00] [ 6.23773455e-10 1.94264617e-09 -2.32072857e-31] [ 6.23773455e-10 -1.94264617e-09 2.47544381e-31] [-6.23773455e-10 1.94264617e-09 -1.54715238e-31] [-6.23773455e-10 -1.94264617e-09 0.00000000e+00] [ 6.23773455e-10 1.94264617e-09 -2.16601333e-31] [-1.09906901e-09 -1.95391767e-10 1.48966679e-09] [ 1.09906901e-09 1.95391767e-10 1.48966679e-09] [ 1.09906901e-09 -1.95391767e-10 -1.48966679e-09] [-1.09906901e-09 1.95391767e-10 -1.48966679e-09] [-1.09906901e-09 -1.95391767e-10 1.48966679e-09] [ 1.09906901e-09 1.95391767e-10 1.48966679e-09] [ 1.09906901e-09 -1.95391767e-10 -1.48966679e-09] [-1.09906901e-09 1.95391767e-10 -1.48966679e-09] [ 1.09906901e-09 1.95391767e-10 -1.48966679e-09] [-1.09906901e-09 -1.95391767e-10 -1.48966679e-09] [-1.09906901e-09 1.95391767e-10 1.48966679e-09] [ 1.09906901e-09 -1.95391767e-10 1.48966679e-09] [ 1.09906901e-09 1.95391767e-10 -1.48966679e-09] [-1.09906901e-09 -1.95391767e-10 -1.48966679e-09] [-1.09906901e-09 1.95391767e-10 1.48966679e-09] [ 1.09906901e-09 -1.95391767e-10 1.48966679e-09] [-7.66471448e-10 -2.40430807e-10 7.18101632e-10] [ 7.66471448e-10 2.40430807e-10 7.18101632e-10] [ 7.66471448e-10 -2.40430807e-10 -7.18101632e-10] [-7.66471448e-10 2.40430807e-10 -7.18101632e-10] [-7.66471448e-10 -2.40430807e-10 7.18101632e-10] [ 7.66471448e-10 2.40430807e-10 7.18101632e-10] [ 7.66471448e-10 -2.40430807e-10 -7.18101632e-10] [-7.66471448e-10 2.40430807e-10 -7.18101632e-10] [ 7.66471448e-10 2.40430807e-10 -7.18101632e-10] [-7.66471448e-10 -2.40430807e-10 -7.18101632e-10] [-7.66471448e-10 2.40430807e-10 7.18101632e-10] [ 7.66471448e-10 -2.40430807e-10 7.18101632e-10] [ 7.66471448e-10 2.40430807e-10 -7.18101632e-10] [-7.66471448e-10 -2.40430807e-10 -7.18101632e-10] [-7.66471448e-10 2.40430807e-10 7.18101632e-10] [ 7.66471448e-10 -2.40430807e-10 7.18101632e-10] [-5.09014530e-10 1.24112071e-09 9.23983516e-10] [ 5.09014530e-10 -1.24112071e-09 9.23983516e-10] [ 5.09014530e-10 1.24112071e-09 -9.23983516e-10] [-5.09014530e-10 -1.24112071e-09 -9.23983516e-10] [-5.09014530e-10 1.24112071e-09 9.23983516e-10] [ 5.09014530e-10 -1.24112071e-09 9.23983516e-10] [ 5.09014530e-10 1.24112071e-09 -9.23983516e-10] [-5.09014530e-10 -1.24112071e-09 -9.23983516e-10] [ 5.09014530e-10 -1.24112071e-09 -9.23983516e-10] [-5.09014530e-10 1.24112071e-09 -9.23983516e-10] [-5.09014530e-10 -1.24112071e-09 9.23983516e-10] [ 5.09014530e-10 1.24112071e-09 9.23983516e-10] [ 5.09014530e-10 -1.24112071e-09 -9.23983516e-10] [-5.09014530e-10 1.24112071e-09 -9.23983516e-10] [-5.09014530e-10 -1.24112071e-09 9.23983516e-10] [ 5.09014530e-10 1.24112071e-09 9.23983516e-10]] stress = [ 7.35874993e-12 -2.61909922e-12 -5.80395920e-12 0.00000000e+00 0.00000000e+00 -2.48932687e-49] energy per atom = -2.2009951702559363 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0