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 15:45:37 -310.749083 0.334855 BFGS: 1 15:45:37 -310.764852 0.331669 BFGS: 2 15:45:37 -310.806001 0.311144 BFGS: 3 15:45:38 -310.813153 0.305070 BFGS: 4 15:45:38 -310.845693 0.277954 BFGS: 5 15:45:38 -310.874533 0.252530 BFGS: 6 15:45:39 -310.901208 0.228576 BFGS: 7 15:45:39 -310.925468 0.205834 BFGS: 8 15:45:39 -310.946944 0.183929 BFGS: 9 15:45:40 -310.965708 0.162469 BFGS: 10 15:45:41 -310.982341 0.149054 BFGS: 11 15:45:42 -310.997688 0.146162 BFGS: 12 15:45:43 -311.012547 0.129428 BFGS: 13 15:45:44 -311.027429 0.109537 BFGS: 14 15:45:45 -311.042415 0.107839 BFGS: 15 15:45:46 -311.056824 0.089807 BFGS: 16 15:45:47 -311.065915 0.089146 BFGS: 17 15:45:48 -311.069800 0.079077 BFGS: 18 15:45:48 -311.072227 0.049284 BFGS: 19 15:45:49 -311.072978 0.022272 BFGS: 20 15:45:49 -311.073500 0.019187 BFGS: 21 15:45:50 -311.073772 0.016565 BFGS: 22 15:45:50 -311.073901 0.014350 BFGS: 23 15:45:50 -311.073968 0.013716 BFGS: 24 15:45:51 -311.074012 0.014339 BFGS: 25 15:45:51 -311.074035 0.015424 BFGS: 26 15:45:51 -311.074052 0.016273 BFGS: 27 15:45:52 -311.074077 0.016960 BFGS: 28 15:45:52 -311.074125 0.017236 BFGS: 29 15:45:52 -311.074205 0.016417 BFGS: 30 15:45:53 -311.074314 0.013999 BFGS: 31 15:45:53 -311.074446 0.016461 BFGS: 32 15:45:53 -311.074608 0.016251 BFGS: 33 15:45:54 -311.074816 0.014547 BFGS: 34 15:45:54 -311.075045 0.015276 BFGS: 35 15:45:54 -311.075211 0.012408 BFGS: 36 15:45:55 -311.075281 0.008089 BFGS: 37 15:45:55 -311.075304 0.004806 BFGS: 38 15:45:56 -311.075315 0.002432 BFGS: 39 15:45:56 -311.075320 0.001382 BFGS: 40 15:45:57 -311.075322 0.001162 BFGS: 41 15:45:57 -311.075323 0.000805 BFGS: 42 15:45:58 -311.075323 0.000413 BFGS: 43 15:45:58 -311.075323 0.000493 BFGS: 44 15:45:58 -311.075323 0.000333 BFGS: 45 15:45:58 -311.075324 0.000140 BFGS: 46 15:45:58 -311.075324 0.000037 BFGS: 47 15:45:58 -311.075324 0.000012 BFGS: 48 15:45:58 -311.075324 0.000006 BFGS: 49 15:45:58 -311.075324 0.000005 BFGS: 50 15:45:58 -311.075324 0.000002 BFGS: 51 15:45:58 -311.075324 0.000001 BFGS: 52 15:45:59 -311.075324 0.000000 BFGS: 53 15:45:59 -311.075324 0.000000 BFGS: 54 15:45:59 -311.075324 0.000000 BFGS: 55 15:46:00 -311.075324 0.000000 BFGS: 56 15:46:00 -311.075324 0.000000 BFGS: 57 15:46:00 -311.075324 0.000000 BFGS: 58 15:46:00 -311.075324 0.000000 BFGS: 59 15:46:00 -311.075324 0.000000 BFGS: 60 15:46:00 -311.075324 0.000000 BFGS: 61 15:46:01 -311.075324 0.000000 BFGS: 62 15:46:01 -311.075324 0.000000 BFGS: 63 15:46:01 -311.075324 0.000000 BFGS: 64 15:46:01 -311.075324 0.000000 Minimization converged after 64 steps. Maximum force component: 7.618474311479885e-09 eV/Angstrom Maximum stress component: 1.842019015657294e-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 = [[2.01417941e-35 2.32866385e-35 3.18448604e-01] [2.65900361e-35 2.98174797e-35 8.18448604e-01] [0.00000000e+00 1.70956510e-35 6.81551396e-01] [0.00000000e+00 3.11968357e-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([[10.331404615803553, 1.2573335644734844e-17, -2.5015936150353153e-37], [-5.1657023079017765, 8.947258854061689, -3.5557429293849713e-37], [-8.371581546051302e-37, 1.7372862020382733e-36, 16.843577638237875]]) forces = [[ 3.87160600e-46 1.17635712e-30 -7.61847431e-09] [-2.75912853e-31 -6.98462040e-31 -7.61847431e-09] [ 2.24975096e-30 -9.55790160e-31 7.61847431e-09] [-3.39585050e-31 -5.88178560e-31 7.61847431e-09] [ 5.94273837e-31 -1.47044640e-31 -7.25797625e-09] [-2.44076755e-31 2.75708700e-31 -7.25797625e-09] [-5.94273837e-31 1.47044640e-31 7.25797625e-09] [ 1.69792525e-31 -2.94089280e-31 7.25797625e-09] [-2.49537255e-25 2.13189921e-09 -1.14527348e-46] [-1.84627887e-09 -1.06594961e-09 1.01968529e-46] [ 1.84627887e-09 -1.06594961e-09 1.25588190e-47] [-1.75232954e-26 -2.13189921e-09 1.14527348e-46] [ 1.84627887e-09 1.06594961e-09 -1.01968529e-46] [-1.84627887e-09 1.06594961e-09 -1.25588190e-47] [-2.02944301e-27 1.83935475e-10 -9.88116231e-48] [-1.59292794e-10 -9.19677375e-11 8.79761561e-48] [ 1.59292794e-10 -9.19677375e-11 1.38408749e-31] [-3.13531257e-26 -1.83935475e-10 2.76817498e-31] [ 1.59292794e-10 9.19677375e-11 -5.53634996e-31] [-1.59292794e-10 9.19677375e-11 -1.08354669e-48] [-1.42508701e-26 -1.57690130e-09 -3.22285045e-09] [ 1.36563658e-09 7.88450648e-10 -3.22285045e-09] [-1.36563658e-09 7.88450648e-10 -3.22285045e-09] [ 1.17648447e-25 1.57690130e-09 -3.22285045e-09] [-1.36563658e-09 -7.88450648e-10 -3.22285045e-09] [ 1.36563658e-09 -7.88450648e-10 -3.22285045e-09] [-1.36563658e-09 -7.88450648e-10 3.22285045e-09] [ 1.42508701e-26 1.57690130e-09 3.22285045e-09] [ 1.36563658e-09 -7.88450648e-10 3.22285045e-09] [ 1.36563658e-09 7.88450648e-10 3.22285045e-09] [-1.42508701e-26 -1.57690130e-09 3.22285045e-09] [-1.36563658e-09 7.88450648e-10 3.22285045e-09] [ 8.04482596e-26 6.42608565e-10 4.49359174e-09] [-5.56515342e-10 -3.21304282e-10 4.49359174e-09] [ 5.56515342e-10 -3.21304282e-10 4.49359174e-09] [-4.38158205e-26 -6.42608565e-10 4.49359174e-09] [ 5.56515342e-10 3.21304282e-10 4.49359174e-09] [-5.56515342e-10 3.21304282e-10 4.49359174e-09] [ 5.56515342e-10 3.21304282e-10 -4.49359174e-09] [-8.04482596e-26 -6.42608565e-10 -4.49359174e-09] [-5.56515342e-10 3.21304282e-10 -4.49359174e-09] [-5.56515342e-10 -3.21304282e-10 -4.49359174e-09] [-2.29493170e-26 6.42608565e-10 -4.49359174e-09] [ 5.56515342e-10 -3.21304282e-10 -4.49359174e-09] [ 2.36651209e-09 -3.19415299e-09 -3.11861470e-09] [ 1.58296159e-09 3.64653608e-09 -3.11861470e-09] [-3.94947368e-09 -4.52383090e-10 -3.11861470e-09] [-2.36651209e-09 3.19415299e-09 -3.11861470e-09] [-1.58296159e-09 -3.64653608e-09 -3.11861470e-09] [ 3.94947368e-09 4.52383090e-10 -3.11861470e-09] [-3.94947368e-09 4.52383090e-10 3.11861470e-09] [ 2.36651209e-09 3.19415299e-09 3.11861470e-09] [ 1.58296159e-09 -3.64653608e-09 3.11861470e-09] [ 3.94947368e-09 -4.52383090e-10 3.11861470e-09] [-2.36651209e-09 -3.19415299e-09 3.11861470e-09] [-1.58296159e-09 3.64653608e-09 3.11861470e-09] [-2.36651209e-09 3.19415299e-09 3.11861470e-09] [-1.58296159e-09 -3.64653608e-09 3.11861470e-09] [ 3.94947368e-09 4.52383090e-10 3.11861470e-09] [ 2.36651209e-09 -3.19415299e-09 3.11861470e-09] [ 1.58296159e-09 3.64653608e-09 3.11861470e-09] [-3.94947368e-09 -4.52383090e-10 3.11861470e-09] [ 3.94947368e-09 -4.52383090e-10 -3.11861470e-09] [-2.36651209e-09 -3.19415299e-09 -3.11861470e-09] [-1.58296159e-09 3.64653608e-09 -3.11861470e-09] [-3.94947368e-09 4.52383090e-10 -3.11861470e-09] [ 2.36651209e-09 3.19415299e-09 -3.11861470e-09] [ 1.58296159e-09 -3.64653608e-09 -3.11861470e-09]] stress = [-1.84201902e-11 -1.84201902e-11 1.57436802e-11 -3.27156916e-34 -1.88884134e-34 -1.64425335e-27] energy per atom = -4.574637110627059 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0