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: MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002 ==== 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 17:50:38 -310.749083 0.334855 BFGS: 1 17:50:38 -310.764852 0.331669 BFGS: 2 17:50:39 -310.806001 0.311144 BFGS: 3 17:50:39 -310.813153 0.305070 BFGS: 4 17:50:39 -310.845693 0.277954 BFGS: 5 17:50:39 -310.874533 0.252530 BFGS: 6 17:50:39 -310.901208 0.228576 BFGS: 7 17:50:40 -310.925468 0.205834 BFGS: 8 17:50:40 -310.946944 0.183929 BFGS: 9 17:50:40 -310.965708 0.162469 BFGS: 10 17:50:40 -310.982341 0.149054 BFGS: 11 17:50:41 -310.997688 0.146162 BFGS: 12 17:50:41 -311.012547 0.129428 BFGS: 13 17:50:41 -311.027429 0.109537 BFGS: 14 17:50:41 -311.042415 0.107839 BFGS: 15 17:50:42 -311.056824 0.089807 BFGS: 16 17:50:42 -311.065915 0.089146 BFGS: 17 17:50:42 -311.069800 0.079077 BFGS: 18 17:50:42 -311.072227 0.049284 BFGS: 19 17:50:43 -311.072978 0.022272 BFGS: 20 17:50:43 -311.073500 0.019187 BFGS: 21 17:50:43 -311.073772 0.016565 BFGS: 22 17:50:43 -311.073901 0.014350 BFGS: 23 17:50:43 -311.073968 0.013716 BFGS: 24 17:50:44 -311.074012 0.014339 BFGS: 25 17:50:44 -311.074035 0.015424 BFGS: 26 17:50:44 -311.074052 0.016273 BFGS: 27 17:50:44 -311.074077 0.016960 BFGS: 28 17:50:45 -311.074125 0.017236 BFGS: 29 17:50:45 -311.074205 0.016417 BFGS: 30 17:50:45 -311.074314 0.013999 BFGS: 31 17:50:45 -311.074446 0.016461 BFGS: 32 17:50:45 -311.074608 0.016251 BFGS: 33 17:50:45 -311.074816 0.014547 BFGS: 34 17:50:46 -311.075045 0.015276 BFGS: 35 17:50:46 -311.075211 0.012408 BFGS: 36 17:50:46 -311.075281 0.008089 BFGS: 37 17:50:46 -311.075304 0.004806 BFGS: 38 17:50:46 -311.075315 0.002432 BFGS: 39 17:50:46 -311.075320 0.001382 BFGS: 40 17:50:47 -311.075322 0.001162 BFGS: 41 17:50:47 -311.075323 0.000805 BFGS: 42 17:50:47 -311.075323 0.000413 BFGS: 43 17:50:47 -311.075323 0.000493 BFGS: 44 17:50:47 -311.075323 0.000333 BFGS: 45 17:50:47 -311.075324 0.000140 BFGS: 46 17:50:47 -311.075324 0.000037 BFGS: 47 17:50:48 -311.075324 0.000012 BFGS: 48 17:50:48 -311.075324 0.000006 BFGS: 49 17:50:48 -311.075324 0.000005 BFGS: 50 17:50:48 -311.075324 0.000002 BFGS: 51 17:50:48 -311.075324 0.000001 BFGS: 52 17:50:48 -311.075324 0.000000 BFGS: 53 17:50:48 -311.075324 0.000000 BFGS: 54 17:50:49 -311.075324 0.000000 BFGS: 55 17:50:49 -311.075324 0.000000 BFGS: 56 17:50:49 -311.075324 0.000000 BFGS: 57 17:50:49 -311.075324 0.000000 BFGS: 58 17:50:49 -311.075324 0.000000 BFGS: 59 17:50:49 -311.075324 0.000000 BFGS: 60 17:50:50 -311.075324 0.000000 BFGS: 61 17:50:50 -311.075324 0.000000 BFGS: 62 17:50:50 -311.075324 0.000000 BFGS: 63 17:50:50 -311.075324 0.000000 BFGS: 64 17:50:50 -311.075324 0.000000 Minimization converged after 64 steps. Maximum force component: 7.618526572707996e-09 eV/Angstrom Maximum stress component: 1.842101673656179e-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 3.18448604e-01] [0.00000000e+00 0.00000000e+00 8.18448604e-01] [0.00000000e+00 3.96837579e-35 6.81551396e-01] [3.44455360e-35 7.50876827e-35 1.81551396e-01] [3.33333333e-01 6.66666667e-01 3.19926597e-01] [6.66666667e-01 3.33333333e-01 8.19926597e-01] [6.66666667e-01 3.33333333e-01 6.80073403e-01] [3.33333333e-01 6.66666667e-01 1.80073403e-01] [5.34984137e-01 6.99682739e-02 2.50000000e-01] [9.30031726e-01 4.65015863e-01 2.50000000e-01] [5.34984137e-01 4.65015863e-01 2.50000000e-01] [4.65015863e-01 9.30031726e-01 7.50000000e-01] [6.99682739e-02 5.34984137e-01 7.50000000e-01] [4.65015863e-01 5.34984137e-01 7.50000000e-01] [7.96937368e-01 5.93874737e-01 2.50000000e-01] [4.06125263e-01 2.03062632e-01 2.50000000e-01] [7.96937368e-01 2.03062632e-01 2.50000000e-01] [2.03062632e-01 4.06125263e-01 7.50000000e-01] [5.93874737e-01 7.96937368e-01 7.50000000e-01] [2.03062632e-01 7.96937368e-01 7.50000000e-01] [5.42138486e-01 8.42769716e-02 6.34335061e-01] [9.15723028e-01 4.57861514e-01 6.34335061e-01] [5.42138486e-01 4.57861514e-01 6.34335061e-01] [4.57861514e-01 9.15723028e-01 1.34335061e-01] [8.42769716e-02 5.42138486e-01 1.34335061e-01] [4.57861514e-01 5.42138486e-01 1.34335061e-01] [8.42769716e-02 5.42138486e-01 3.65664939e-01] [4.57861514e-01 9.15723028e-01 3.65664939e-01] [4.57861514e-01 5.42138486e-01 3.65664939e-01] [9.15723028e-01 4.57861514e-01 8.65664939e-01] [5.42138486e-01 8.42769716e-02 8.65664939e-01] [5.42138486e-01 4.57861514e-01 8.65664939e-01] [8.76341036e-01 7.52682071e-01 1.38645116e-01] [2.47317929e-01 1.23658964e-01 1.38645116e-01] [8.76341036e-01 1.23658964e-01 1.38645116e-01] [1.23658964e-01 2.47317929e-01 6.38645116e-01] [7.52682071e-01 8.76341036e-01 6.38645116e-01] [1.23658964e-01 8.76341036e-01 6.38645116e-01] [7.52682071e-01 8.76341036e-01 8.61354884e-01] [1.23658964e-01 2.47317929e-01 8.61354884e-01] [1.23658964e-01 8.76341036e-01 8.61354884e-01] [2.47317929e-01 1.23658964e-01 3.61354884e-01] [8.76341036e-01 7.52682071e-01 3.61354884e-01] [8.76341036e-01 1.23658964e-01 3.61354884e-01] [2.80859427e-01 9.50563870e-01 6.43563767e-02] [4.94361296e-02 3.30295556e-01 6.43563767e-02] [6.69704444e-01 7.19140573e-01 6.43563767e-02] [7.19140573e-01 4.94361296e-02 5.64356377e-01] [9.50563870e-01 6.69704444e-01 5.64356377e-01] [3.30295556e-01 2.80859427e-01 5.64356377e-01] [9.50563870e-01 2.80859427e-01 9.35643623e-01] [3.30295556e-01 4.94361296e-02 9.35643623e-01] [7.19140573e-01 6.69704444e-01 9.35643623e-01] [4.94361296e-02 7.19140573e-01 4.35643623e-01] [6.69704444e-01 9.50563870e-01 4.35643623e-01] [2.80859427e-01 3.30295556e-01 4.35643623e-01] [7.19140573e-01 4.94361296e-02 9.35643623e-01] [9.50563870e-01 6.69704444e-01 9.35643623e-01] [3.30295556e-01 2.80859427e-01 9.35643623e-01] [2.80859427e-01 9.50563870e-01 4.35643623e-01] [4.94361296e-02 3.30295556e-01 4.35643623e-01] [6.69704444e-01 7.19140573e-01 4.35643623e-01] [4.94361296e-02 7.19140573e-01 6.43563767e-02] [6.69704444e-01 9.50563870e-01 6.43563767e-02] [2.80859427e-01 3.30295556e-01 6.43563767e-02] [9.50563870e-01 2.80859427e-01 5.64356377e-01] [3.30295556e-01 4.94361296e-02 5.64356377e-01] [7.19140573e-01 6.69704444e-01 5.64356377e-01]] cellpar = Cell([[10.331404615803548, 1.3930391975785257e-17, 5.717818446854732e-38], [-5.165702307901774, 8.947258854061683, -1.0824173393348486e-36], [7.626005421246805e-37, 3.075255474549751e-36, 16.843577638237875]]) forces = [[-1.01875515e-30 5.88178560e-31 -7.61852657e-09] [ 1.52813272e-30 -2.94089280e-31 -7.61852657e-09] [ 1.35834020e-30 -1.17635712e-30 7.61852657e-09] [-1.86771777e-30 8.82267840e-31 7.61852657e-09] [ 3.39585050e-31 -1.32468678e-45 -7.25799111e-09] [-8.48962625e-32 -1.47044640e-31 -7.25799111e-09] [-1.69792525e-31 2.94089280e-31 7.25799111e-09] [ 3.39585050e-31 -5.88178560e-31 7.25799111e-09] [-3.00726161e-25 2.13191599e-09 -2.76817498e-31] [-1.84629341e-09 -1.06595800e-09 5.53634996e-31] [ 1.84629341e-09 -1.06595800e-09 -1.38408749e-31] [ 5.07521315e-25 -2.13191599e-09 2.51101855e-46] [ 1.84629341e-09 1.06595800e-09 -5.53634996e-31] [-1.84629341e-09 1.06595800e-09 -1.35769064e-46] [ 2.03879571e-26 1.83941209e-10 2.76817498e-31] [-1.59297760e-10 -9.19706044e-11 4.15226247e-31] [ 1.59297760e-10 -9.19706044e-11 -1.38408749e-31] [-2.03879571e-26 -1.83941209e-10 2.76817498e-31] [ 1.59297760e-10 9.19706044e-11 -5.53634996e-31] [-1.59297760e-10 9.19706044e-11 -1.17141228e-47] [-1.27389860e-25 -1.57690575e-09 -3.22286218e-09] [ 1.36564044e-09 7.88452877e-10 -3.22286218e-09] [-1.36564044e-09 7.88452877e-10 -3.22286218e-09] [ 2.60920135e-25 1.57690575e-09 -3.22286218e-09] [-1.36564044e-09 -7.88452877e-10 -3.22286218e-09] [ 1.36564044e-09 -7.88452877e-10 -3.22286218e-09] [-1.36564044e-09 -7.88452877e-10 3.22286218e-09] [ 2.39922835e-26 1.57690575e-09 3.22286218e-09] [ 1.36564044e-09 -7.88452877e-10 3.22286218e-09] [ 1.36564044e-09 7.88452877e-10 3.22286218e-09] [-2.60920135e-25 -1.57690575e-09 3.22286218e-09] [-1.36564044e-09 7.88452877e-10 3.22286218e-09] [ 5.98110176e-27 6.42583113e-10 4.49361731e-09] [-5.56493300e-10 -3.21291556e-10 4.49361731e-09] [ 5.56493300e-10 -3.21291556e-10 4.49361731e-09] [-5.76798900e-26 -6.42583113e-10 4.49361731e-09] [ 5.56493300e-10 3.21291556e-10 4.49361731e-09] [-5.56493300e-10 3.21291556e-10 4.49361731e-09] [ 5.56493300e-10 3.21291556e-10 -4.49361731e-09] [-5.76798900e-26 -6.42583113e-10 -4.49361731e-09] [-5.56493300e-10 3.21291556e-10 -4.49361731e-09] [-5.56493300e-10 -3.21291556e-10 -4.49361731e-09] [ 5.98110176e-27 6.42583113e-10 -4.49361731e-09] [ 5.56493300e-10 -3.21291556e-10 -4.49361731e-09] [ 2.36653104e-09 -3.19419217e-09 -3.11862901e-09] [ 1.58298604e-09 3.64657208e-09 -3.11862901e-09] [-3.94951708e-09 -4.52379915e-10 -3.11862901e-09] [-2.36653104e-09 3.19419217e-09 -3.11862901e-09] [-1.58298604e-09 -3.64657208e-09 -3.11862901e-09] [ 3.94951708e-09 4.52379915e-10 -3.11862901e-09] [-3.94951708e-09 4.52379915e-10 3.11862901e-09] [ 2.36653104e-09 3.19419217e-09 3.11862901e-09] [ 1.58298604e-09 -3.64657208e-09 3.11862901e-09] [ 3.94951708e-09 -4.52379915e-10 3.11862901e-09] [-2.36653104e-09 -3.19419217e-09 3.11862901e-09] [-1.58298604e-09 3.64657208e-09 3.11862901e-09] [-2.36653104e-09 3.19419217e-09 3.11862901e-09] [-1.58298604e-09 -3.64657208e-09 3.11862901e-09] [ 3.94951708e-09 4.52379915e-10 3.11862901e-09] [ 2.36653104e-09 -3.19419217e-09 3.11862901e-09] [ 1.58298604e-09 3.64657208e-09 3.11862901e-09] [-3.94951708e-09 -4.52379915e-10 3.11862901e-09] [ 3.94951708e-09 -4.52379915e-10 -3.11862901e-09] [-2.36653104e-09 -3.19419217e-09 -3.11862901e-09] [-1.58298604e-09 3.64657208e-09 -3.11862901e-09] [-3.94951708e-09 4.52379915e-10 -3.11862901e-09] [ 2.36653104e-09 3.19419217e-09 -3.11862901e-09] [ 1.58298604e-09 -3.64657208e-09 -3.11862901e-09]] stress = [-1.84210167e-11 -1.84210167e-11 1.57432963e-11 -4.63472298e-34 -4.72210334e-35 -4.27745129e-27] energy per atom = -4.574637110627058 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0