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: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== 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 14:47:07 -313.751422 0.381055 BFGS: 1 14:47:07 -313.797737 0.324146 BFGS: 2 14:47:07 -313.849577 0.313101 BFGS: 3 14:47:07 -313.855297 0.309964 BFGS: 4 14:47:07 -313.899607 0.283390 BFGS: 5 14:47:07 -313.934367 0.257186 BFGS: 6 14:47:07 -313.963635 0.231323 BFGS: 7 14:47:07 -313.989819 0.205792 BFGS: 8 14:47:07 -314.014116 0.180561 BFGS: 9 14:47:07 -314.036993 0.158209 BFGS: 10 14:47:07 -314.058501 0.160799 BFGS: 11 14:47:07 -314.078446 0.160899 BFGS: 12 14:47:07 -314.096480 0.155014 BFGS: 13 14:47:07 -314.112158 0.142133 BFGS: 14 14:47:07 -314.124945 0.120448 BFGS: 15 14:47:08 -314.134169 0.085554 BFGS: 16 14:47:08 -314.138004 0.059412 BFGS: 17 14:47:08 -314.141800 0.037414 BFGS: 18 14:47:08 -314.143249 0.022547 BFGS: 19 14:47:08 -314.143778 0.021606 BFGS: 20 14:47:08 -314.144126 0.021312 BFGS: 21 14:47:08 -314.144460 0.018236 BFGS: 22 14:47:08 -314.144730 0.017060 BFGS: 23 14:47:08 -314.144984 0.015496 BFGS: 24 14:47:08 -314.145255 0.014873 BFGS: 25 14:47:08 -314.145551 0.024623 BFGS: 26 14:47:08 -314.145859 0.029442 BFGS: 27 14:47:08 -314.146203 0.027728 BFGS: 28 14:47:08 -314.146586 0.019554 BFGS: 29 14:47:08 -314.146892 0.010096 BFGS: 30 14:47:08 -314.147022 0.005858 BFGS: 31 14:47:08 -314.147052 0.004135 BFGS: 32 14:47:08 -314.147061 0.004485 BFGS: 33 14:47:08 -314.147065 0.004255 BFGS: 34 14:47:08 -314.147066 0.003899 BFGS: 35 14:47:08 -314.147067 0.003674 BFGS: 36 14:47:08 -314.147068 0.003449 BFGS: 37 14:47:08 -314.147070 0.003164 BFGS: 38 14:47:08 -314.147075 0.002878 BFGS: 39 14:47:08 -314.147081 0.002745 BFGS: 40 14:47:08 -314.147090 0.003351 BFGS: 41 14:47:08 -314.147099 0.003507 BFGS: 42 14:47:09 -314.147110 0.003603 BFGS: 43 14:47:09 -314.147127 0.004424 BFGS: 44 14:47:09 -314.147154 0.005572 BFGS: 45 14:47:09 -314.147184 0.005481 BFGS: 46 14:47:09 -314.147203 0.003694 BFGS: 47 14:47:09 -314.147210 0.001688 BFGS: 48 14:47:09 -314.147211 0.000560 BFGS: 49 14:47:09 -314.147212 0.000233 BFGS: 50 14:47:09 -314.147212 0.000106 BFGS: 51 14:47:09 -314.147212 0.000043 BFGS: 52 14:47:09 -314.147212 0.000017 BFGS: 53 14:47:09 -314.147212 0.000006 BFGS: 54 14:47:09 -314.147212 0.000001 BFGS: 55 14:47:09 -314.147212 0.000000 BFGS: 56 14:47:09 -314.147212 0.000000 BFGS: 57 14:47:10 -314.147212 0.000000 BFGS: 58 14:47:10 -314.147212 0.000000 BFGS: 59 14:47:10 -314.147212 0.000000 BFGS: 60 14:47:10 -314.147212 0.000000 Minimization converged after 60 steps. Maximum force component: 1.0034607641346002e-08 eV/Angstrom Maximum stress component: 8.272820902693285e-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 3.18699722e-01] [0.00000000e+00 5.69595100e-35 8.18699722e-01] [0.00000000e+00 2.56562421e-35 6.81300278e-01] [0.00000000e+00 0.00000000e+00 1.81300278e-01] [3.33333333e-01 6.66666667e-01 3.19519610e-01] [6.66666667e-01 3.33333333e-01 8.19519610e-01] [6.66666667e-01 3.33333333e-01 6.80480390e-01] [3.33333333e-01 6.66666667e-01 1.80480390e-01] [5.32008738e-01 6.40174752e-02 2.50000000e-01] [9.35982525e-01 4.67991262e-01 2.50000000e-01] [5.32008738e-01 4.67991262e-01 2.50000000e-01] [4.67991262e-01 9.35982525e-01 7.50000000e-01] [6.40174752e-02 5.32008738e-01 7.50000000e-01] [4.67991262e-01 5.32008738e-01 7.50000000e-01] [7.95892217e-01 5.91784435e-01 2.50000000e-01] [4.08215565e-01 2.04107783e-01 2.50000000e-01] [7.95892217e-01 2.04107783e-01 2.50000000e-01] [2.04107783e-01 4.08215565e-01 7.50000000e-01] [5.91784435e-01 7.95892217e-01 7.50000000e-01] [2.04107783e-01 7.95892217e-01 7.50000000e-01] [5.42465556e-01 8.49311121e-02 6.34931860e-01] [9.15068888e-01 4.57534444e-01 6.34931860e-01] [5.42465556e-01 4.57534444e-01 6.34931860e-01] [4.57534444e-01 9.15068888e-01 1.34931860e-01] [8.49311121e-02 5.42465556e-01 1.34931860e-01] [4.57534444e-01 5.42465556e-01 1.34931860e-01] [8.49311121e-02 5.42465556e-01 3.65068140e-01] [4.57534444e-01 9.15068888e-01 3.65068140e-01] [4.57534444e-01 5.42465556e-01 3.65068140e-01] [9.15068888e-01 4.57534444e-01 8.65068140e-01] [5.42465556e-01 8.49311121e-02 8.65068140e-01] [5.42465556e-01 4.57534444e-01 8.65068140e-01] [8.75553571e-01 7.51107143e-01 1.39390770e-01] [2.48892857e-01 1.24446429e-01 1.39390770e-01] [8.75553571e-01 1.24446429e-01 1.39390770e-01] [1.24446429e-01 2.48892857e-01 6.39390770e-01] [7.51107143e-01 8.75553571e-01 6.39390770e-01] [1.24446429e-01 8.75553571e-01 6.39390770e-01] [7.51107143e-01 8.75553571e-01 8.60609230e-01] [1.24446429e-01 2.48892857e-01 8.60609230e-01] [1.24446429e-01 8.75553571e-01 8.60609230e-01] [2.48892857e-01 1.24446429e-01 3.60609230e-01] [8.75553571e-01 7.51107143e-01 3.60609230e-01] [8.75553571e-01 1.24446429e-01 3.60609230e-01] [2.79161190e-01 9.49576875e-01 6.46057813e-02] [5.04231247e-02 3.29584315e-01 6.46057813e-02] [6.70415685e-01 7.20838810e-01 6.46057813e-02] [7.20838810e-01 5.04231247e-02 5.64605781e-01] [9.49576875e-01 6.70415685e-01 5.64605781e-01] [3.29584315e-01 2.79161190e-01 5.64605781e-01] [9.49576875e-01 2.79161190e-01 9.35394219e-01] [3.29584315e-01 5.04231247e-02 9.35394219e-01] [7.20838810e-01 6.70415685e-01 9.35394219e-01] [5.04231247e-02 7.20838810e-01 4.35394219e-01] [6.70415685e-01 9.49576875e-01 4.35394219e-01] [2.79161190e-01 3.29584315e-01 4.35394219e-01] [7.20838810e-01 5.04231247e-02 9.35394219e-01] [9.49576875e-01 6.70415685e-01 9.35394219e-01] [3.29584315e-01 2.79161190e-01 9.35394219e-01] [2.79161190e-01 9.49576875e-01 4.35394219e-01] [5.04231247e-02 3.29584315e-01 4.35394219e-01] [6.70415685e-01 7.20838810e-01 4.35394219e-01] [5.04231247e-02 7.20838810e-01 6.46057813e-02] [6.70415685e-01 9.49576875e-01 6.46057813e-02] [2.79161190e-01 3.29584315e-01 6.46057813e-02] [9.49576875e-01 2.79161190e-01 5.64605781e-01] [3.29584315e-01 5.04231247e-02 5.64605781e-01] [7.20838810e-01 6.70415685e-01 5.64605781e-01]] cellpar = Cell([[10.313889308055836, -9.667172283144867e-19, 3.654532170731692e-38], [-5.156944654027918, 8.932090152597052, -2.1759510930021186e-37], [-1.0495066182005448e-36, 3.204569705691624e-37, 16.896943669559402]]) forces = [[-9.74651840e-31 5.13783719e-31 -7.84004290e-09] [ 5.08514003e-31 2.93590697e-31 -7.84004290e-09] [-5.93266337e-31 -1.46795348e-31 7.84004290e-09] [-5.50890170e-31 3.66988371e-31 7.84004290e-09] [ 6.13862320e-46 -2.93590697e-31 -1.00346076e-08] [ 6.78018671e-31 -5.87181394e-31 -1.00346076e-08] [ 5.08514003e-31 -2.93590697e-31 1.00346076e-08] [-1.01702801e-30 1.90405480e-46 1.00346076e-08] [-5.51520740e-25 -3.02634896e-09 6.75339449e-47] [ 2.62089508e-09 1.51317448e-09 -2.44803250e-47] [-2.62089508e-09 1.51317448e-09 -4.30536199e-47] [ 5.51520740e-25 3.02634896e-09 -6.75339449e-47] [-2.62089508e-09 -1.51317448e-09 2.44803250e-47] [ 2.62089508e-09 -1.51317448e-09 4.30536199e-47] [-1.85176941e-25 3.43088317e-09 -7.65612551e-47] [-2.97123198e-09 -1.71544158e-09 -6.94236369e-32] [ 2.97123198e-09 -1.71544158e-09 4.88086277e-47] [-6.42003671e-25 -3.43088317e-09 7.65612551e-47] [ 2.97123198e-09 1.71544158e-09 5.20677277e-32] [-2.97123198e-09 1.71544158e-09 1.04135455e-31] [-2.60041308e-25 -2.88566998e-09 7.47578741e-10] [ 2.49906351e-09 1.44283499e-09 7.47578741e-10] [-2.49906351e-09 1.44283499e-09 7.47578741e-10] [ 2.00228671e-25 2.88566998e-09 7.47578741e-10] [-2.49906351e-09 -1.44283499e-09 7.47578741e-10] [ 2.49906351e-09 -1.44283499e-09 7.47578741e-10] [-2.49906351e-09 -1.44283499e-09 -7.47578741e-10] [-6.56648230e-27 2.88566998e-09 -7.47578741e-10] [ 2.49906351e-09 -1.44283499e-09 -7.47578741e-10] [ 2.49906351e-09 1.44283499e-09 -7.47578741e-10] [ 2.73174272e-25 -2.88566998e-09 -7.47578741e-10] [-2.49906351e-09 1.44283499e-09 -7.47578741e-10] [-4.34821078e-25 -2.95544462e-09 1.48695830e-09] [ 2.55949012e-09 1.47772231e-09 1.48695830e-09] [-2.55949012e-09 1.47772231e-09 1.48695830e-09] [-3.65002292e-25 2.95544462e-09 1.48695830e-09] [-2.55949012e-09 -1.47772231e-09 1.48695830e-09] [ 2.55949012e-09 -1.47772231e-09 1.48695830e-09] [-2.55949012e-09 -1.47772231e-09 -1.48695830e-09] [-9.83945020e-26 2.95544462e-09 -1.48695830e-09] [ 2.55949012e-09 -1.47772231e-09 -1.48695830e-09] [ 2.55949012e-09 1.47772231e-09 -1.48695830e-09] [ 7.78592598e-25 -2.95544462e-09 -1.48695830e-09] [-2.55949012e-09 1.47772231e-09 -1.48695830e-09] [ 7.71496410e-10 1.99575568e-09 -2.39856859e-09] [-2.11412332e-09 -3.29742349e-10 -2.39856859e-09] [ 1.34262691e-09 -1.66601333e-09 -2.39856859e-09] [-7.71496410e-10 -1.99575568e-09 -2.39856859e-09] [ 2.11412332e-09 3.29742349e-10 -2.39856859e-09] [-1.34262691e-09 1.66601333e-09 -2.39856859e-09] [ 1.34262691e-09 1.66601333e-09 2.39856859e-09] [ 7.71496410e-10 -1.99575568e-09 2.39856859e-09] [-2.11412332e-09 3.29742349e-10 2.39856859e-09] [-1.34262691e-09 -1.66601333e-09 2.39856859e-09] [-7.71496410e-10 1.99575568e-09 2.39856859e-09] [ 2.11412332e-09 -3.29742349e-10 2.39856859e-09] [-7.71496410e-10 -1.99575568e-09 2.39856859e-09] [ 2.11412332e-09 3.29742349e-10 2.39856859e-09] [-1.34262691e-09 1.66601333e-09 2.39856859e-09] [ 7.71496410e-10 1.99575568e-09 2.39856859e-09] [-2.11412332e-09 -3.29742349e-10 2.39856859e-09] [ 1.34262691e-09 -1.66601333e-09 2.39856859e-09] [-1.34262691e-09 -1.66601333e-09 -2.39856859e-09] [-7.71496410e-10 1.99575568e-09 -2.39856859e-09] [ 2.11412332e-09 -3.29742349e-10 -2.39856859e-09] [ 1.34262691e-09 1.66601333e-09 -2.39856859e-09] [ 7.71496410e-10 -1.99575568e-09 -2.39856859e-09] [-2.11412332e-09 3.29742349e-10 -2.39856859e-09]] stress = [-4.04156162e-11 -4.04156162e-11 8.27282090e-11 -4.35569973e-34 3.13757282e-47 1.48202435e-26] energy per atom = -4.619811937788254 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0