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: EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_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 10:57:33 -312.773010 0.341608 BFGS: 1 10:57:34 -312.817932 0.259645 BFGS: 2 10:57:34 -312.888242 0.243839 BFGS: 3 10:57:35 -312.896608 0.240273 BFGS: 4 10:57:35 -312.912279 0.229225 BFGS: 5 10:57:35 -312.916951 0.224193 BFGS: 6 10:57:36 -312.932319 0.203223 BFGS: 7 10:57:36 -312.949385 0.174710 BFGS: 8 10:57:36 -312.965998 0.150105 BFGS: 9 10:57:36 -312.981382 0.133947 BFGS: 10 10:57:37 -312.993898 0.107924 BFGS: 11 10:57:37 -313.002271 0.078762 BFGS: 12 10:57:37 -313.010208 0.090801 BFGS: 13 10:57:38 -313.019131 0.088849 BFGS: 14 10:57:38 -313.026171 0.110368 BFGS: 15 10:57:38 -313.030850 0.081814 BFGS: 16 10:57:38 -313.032945 0.040637 BFGS: 17 10:57:39 -313.033726 0.029722 BFGS: 18 10:57:39 -313.034120 0.026696 BFGS: 19 10:57:39 -313.034471 0.027564 BFGS: 20 10:57:40 -313.034760 0.027875 BFGS: 21 10:57:40 -313.034918 0.027561 BFGS: 22 10:57:40 -313.034983 0.027094 BFGS: 23 10:57:40 -313.035025 0.026692 BFGS: 24 10:57:41 -313.035076 0.026221 BFGS: 25 10:57:41 -313.035150 0.025557 BFGS: 26 10:57:41 -313.035275 0.024391 BFGS: 27 10:57:42 -313.035498 0.028468 BFGS: 28 10:57:42 -313.035868 0.036086 BFGS: 29 10:57:42 -313.036337 0.034870 BFGS: 30 10:57:42 -313.036729 0.022674 BFGS: 31 10:57:43 -313.036958 0.016418 BFGS: 32 10:57:43 -313.037102 0.016885 BFGS: 33 10:57:43 -313.037214 0.012090 BFGS: 34 10:57:44 -313.037277 0.004817 BFGS: 35 10:57:44 -313.037292 0.001466 BFGS: 36 10:57:44 -313.037293 0.000849 BFGS: 37 10:57:44 -313.037293 0.000409 BFGS: 38 10:57:45 -313.037293 0.000132 BFGS: 39 10:57:45 -313.037293 0.000040 BFGS: 40 10:57:45 -313.037293 0.000017 BFGS: 41 10:57:46 -313.037293 0.000009 BFGS: 42 10:57:46 -313.037293 0.000002 BFGS: 43 10:57:46 -313.037293 0.000000 BFGS: 44 10:57:46 -313.037293 0.000000 BFGS: 45 10:57:47 -313.037293 0.000000 BFGS: 46 10:57:47 -313.037293 0.000000 BFGS: 47 10:57:47 -313.037293 0.000000 BFGS: 48 10:57:48 -313.037293 0.000000 Minimization converged after 48 steps. Maximum force component: 5.193114885164442e-09 eV/Angstrom Maximum stress component: 5.528710109485079e-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 = [[2.99301967e-35 2.13491794e-35 3.17410438e-01] [4.51582010e-35 1.13874517e-35 8.17410438e-01] [0.00000000e+00 0.00000000e+00 6.82589562e-01] [0.00000000e+00 0.00000000e+00 1.82589562e-01] [3.33333333e-01 6.66666667e-01 3.19043979e-01] [6.66666667e-01 3.33333333e-01 8.19043979e-01] [6.66666667e-01 3.33333333e-01 6.80956021e-01] [3.33333333e-01 6.66666667e-01 1.80956021e-01] [5.33451398e-01 6.69027951e-02 2.50000000e-01] [9.33097205e-01 4.66548602e-01 2.50000000e-01] [5.33451398e-01 4.66548602e-01 2.50000000e-01] [4.66548602e-01 9.33097205e-01 7.50000000e-01] [6.69027951e-02 5.33451398e-01 7.50000000e-01] [4.66548602e-01 5.33451398e-01 7.50000000e-01] [7.97956673e-01 5.95913346e-01 2.50000000e-01] [4.04086654e-01 2.02043327e-01 2.50000000e-01] [7.97956673e-01 2.02043327e-01 2.50000000e-01] [2.02043327e-01 4.04086654e-01 7.50000000e-01] [5.95913346e-01 7.97956673e-01 7.50000000e-01] [2.02043327e-01 7.97956673e-01 7.50000000e-01] [5.42890999e-01 8.57819990e-02 6.35847068e-01] [9.14218001e-01 4.57109001e-01 6.35847068e-01] [5.42890999e-01 4.57109001e-01 6.35847068e-01] [4.57109001e-01 9.14218001e-01 1.35847068e-01] [8.57819990e-02 5.42890999e-01 1.35847068e-01] [4.57109001e-01 5.42890999e-01 1.35847068e-01] [8.57819990e-02 5.42890999e-01 3.64152932e-01] [4.57109001e-01 9.14218001e-01 3.64152932e-01] [4.57109001e-01 5.42890999e-01 3.64152932e-01] [9.14218001e-01 4.57109001e-01 8.64152932e-01] [5.42890999e-01 8.57819990e-02 8.64152932e-01] [5.42890999e-01 4.57109001e-01 8.64152932e-01] [8.77123398e-01 7.54246797e-01 1.39482759e-01] [2.45753203e-01 1.22876602e-01 1.39482759e-01] [8.77123398e-01 1.22876602e-01 1.39482759e-01] [1.22876602e-01 2.45753203e-01 6.39482759e-01] [7.54246797e-01 8.77123398e-01 6.39482759e-01] [1.22876602e-01 8.77123398e-01 6.39482759e-01] [7.54246797e-01 8.77123398e-01 8.60517241e-01] [1.22876602e-01 2.45753203e-01 8.60517241e-01] [1.22876602e-01 8.77123398e-01 8.60517241e-01] [2.45753203e-01 1.22876602e-01 3.60517241e-01] [8.77123398e-01 7.54246797e-01 3.60517241e-01] [8.77123398e-01 1.22876602e-01 3.60517241e-01] [2.79806781e-01 9.50595089e-01 6.50073696e-02] [4.94049105e-02 3.29211691e-01 6.50073696e-02] [6.70788309e-01 7.20193219e-01 6.50073696e-02] [7.20193219e-01 4.94049105e-02 5.65007370e-01] [9.50595089e-01 6.70788309e-01 5.65007370e-01] [3.29211691e-01 2.79806781e-01 5.65007370e-01] [9.50595089e-01 2.79806781e-01 9.34992630e-01] [3.29211691e-01 4.94049105e-02 9.34992630e-01] [7.20193219e-01 6.70788309e-01 9.34992630e-01] [4.94049105e-02 7.20193219e-01 4.34992630e-01] [6.70788309e-01 9.50595089e-01 4.34992630e-01] [2.79806781e-01 3.29211691e-01 4.34992630e-01] [7.20193219e-01 4.94049105e-02 9.34992630e-01] [9.50595089e-01 6.70788309e-01 9.34992630e-01] [3.29211691e-01 2.79806781e-01 9.34992630e-01] [2.79806781e-01 9.50595089e-01 4.34992630e-01] [4.94049105e-02 3.29211691e-01 4.34992630e-01] [6.70788309e-01 7.20193219e-01 4.34992630e-01] [4.94049105e-02 7.20193219e-01 6.50073696e-02] [6.70788309e-01 9.50595089e-01 6.50073696e-02] [2.79806781e-01 3.29211691e-01 6.50073696e-02] [9.50595089e-01 2.79806781e-01 5.65007370e-01] [3.29211691e-01 4.94049105e-02 5.65007370e-01] [7.20193219e-01 6.70788309e-01 5.65007370e-01]] cellpar = Cell([[10.336699231713242, 5.0588639582644286e-18, -5.973031848010841e-38], [-5.168349615856621, 8.951844125942749, -4.5911227967991045e-38], [8.017161073127638e-37, 2.332448356498396e-36, 16.987150629380622]]) forces = [[ 1.69879540e-31 -2.94239994e-31 -2.15809693e-09] [-6.79518159e-31 -2.96653572e-46 -2.15809693e-09] [-1.69879540e-31 2.94239994e-31 2.15809693e-09] [ 6.79518159e-31 2.96653572e-46 2.15809693e-09] [ 1.27409655e-30 -1.32407997e-30 5.19311489e-09] [-4.24698850e-31 -4.41359991e-31 5.19311489e-09] [-8.49397699e-32 7.35599985e-31 -5.19311489e-09] [ 1.23162666e-30 3.67799993e-31 -5.19311489e-09] [-1.09362923e-24 4.59309801e-09 -3.88800753e-47] [-3.97773956e-09 -2.29654901e-09 4.24252910e-47] [ 3.97773956e-09 -2.29654901e-09 -3.54521573e-48] [ 5.59234410e-25 -4.59309801e-09 9.59671154e-32] [ 3.97773956e-09 2.29654901e-09 8.72428322e-33] [-3.97773956e-09 2.29654901e-09 4.36214161e-32] [-3.49969441e-25 -3.90193748e-09 -4.18765594e-31] [ 3.37917698e-09 1.95096874e-09 -4.18765594e-31] [-3.37917698e-09 1.95096874e-09 -3.48971329e-31] [ 8.27720283e-26 3.90193748e-09 -3.30294765e-47] [-3.37917698e-09 -1.95096874e-09 3.60412150e-47] [ 3.37917698e-09 -1.95096874e-09 -3.01173850e-48] [ 3.31687954e-25 2.32190783e-09 -1.93495795e-09] [-2.01083117e-09 -1.16095391e-09 -1.93495795e-09] [ 2.01083117e-09 -1.16095391e-09 -1.93495795e-09] [-5.38483107e-25 -2.32190783e-09 -1.93495795e-09] [ 2.01083117e-09 1.16095391e-09 -1.93495795e-09] [-2.01083117e-09 1.16095391e-09 -1.93495795e-09] [ 2.01083117e-09 1.16095391e-09 1.93495795e-09] [-5.38483107e-25 -2.32190783e-09 1.93495795e-09] [-2.01083117e-09 1.16095391e-09 1.93495795e-09] [-2.01083117e-09 -1.16095391e-09 1.93495795e-09] [ 3.31687954e-25 2.32190783e-09 1.93495795e-09] [ 2.01083117e-09 -1.16095391e-09 1.93495795e-09] [-5.82721016e-27 6.09059934e-10 -3.56022188e-09] [-5.27461375e-10 -3.04529967e-10 -3.56022188e-09] [ 5.27461375e-10 -3.04529967e-10 -3.56022188e-09] [ 5.82721016e-27 -6.09059934e-10 -3.56022188e-09] [ 5.27461375e-10 3.04529967e-10 -3.56022188e-09] [-5.27461375e-10 3.04529967e-10 -3.56022188e-09] [ 5.27461375e-10 3.04529967e-10 3.56022188e-09] [ 5.82721016e-27 -6.09059934e-10 3.56022188e-09] [-5.27461375e-10 3.04529967e-10 3.56022188e-09] [-5.27461375e-10 -3.04529967e-10 3.56022188e-09] [ 6.09721430e-26 6.09059934e-10 3.56022188e-09] [ 5.27461375e-10 -3.04529967e-10 3.56022188e-09] [-3.87649410e-10 -1.90735603e-09 5.01939945e-09] [ 1.84564348e-09 6.17963779e-10 5.01939945e-09] [-1.45799407e-09 1.28939225e-09 5.01939945e-09] [ 3.87649410e-10 1.90735603e-09 5.01939945e-09] [-1.84564348e-09 -6.17963779e-10 5.01939945e-09] [ 1.45799407e-09 -1.28939225e-09 5.01939945e-09] [-1.45799407e-09 -1.28939225e-09 -5.01939945e-09] [-3.87649410e-10 1.90735603e-09 -5.01939945e-09] [ 1.84564348e-09 -6.17963779e-10 -5.01939945e-09] [ 1.45799407e-09 1.28939225e-09 -5.01939945e-09] [ 3.87649410e-10 -1.90735603e-09 -5.01939945e-09] [-1.84564348e-09 6.17963779e-10 -5.01939945e-09] [ 3.87649410e-10 1.90735603e-09 -5.01939945e-09] [-1.84564348e-09 -6.17963779e-10 -5.01939945e-09] [ 1.45799407e-09 -1.28939225e-09 -5.01939945e-09] [-3.87649410e-10 -1.90735603e-09 -5.01939945e-09] [ 1.84564348e-09 6.17963779e-10 -5.01939945e-09] [-1.45799407e-09 1.28939225e-09 -5.01939945e-09] [ 1.45799407e-09 1.28939225e-09 5.01939945e-09] [ 3.87649410e-10 -1.90735603e-09 5.01939945e-09] [-1.84564348e-09 6.17963779e-10 5.01939945e-09] [-1.45799407e-09 -1.28939225e-09 5.01939945e-09] [-3.87649410e-10 1.90735603e-09 5.01939945e-09] [ 1.84564348e-09 -6.17963779e-10 5.01939945e-09]] stress = [ 2.75469616e-11 2.75469616e-11 -5.52871011e-11 4.32300899e-34 9.35958901e-35 -9.40271616e-27] energy per atom = -4.603489608170088 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0