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: Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_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 15:46:38 -310.749083 0.334855 BFGS: 1 15:46:38 -310.764852 0.331669 BFGS: 2 15:46:39 -310.806001 0.311144 BFGS: 3 15:46:40 -310.813153 0.305070 BFGS: 4 15:46:41 -310.845693 0.277954 BFGS: 5 15:46:42 -310.874533 0.252530 BFGS: 6 15:46:43 -310.901207 0.228576 BFGS: 7 15:46:44 -310.925468 0.205834 BFGS: 8 15:46:45 -310.946944 0.183929 BFGS: 9 15:46:46 -310.965708 0.162469 BFGS: 10 15:46:47 -310.982341 0.149054 BFGS: 11 15:46:48 -310.997688 0.146162 BFGS: 12 15:46:50 -311.012547 0.129428 BFGS: 13 15:46:51 -311.027429 0.109537 BFGS: 14 15:46:52 -311.042415 0.107839 BFGS: 15 15:46:53 -311.056824 0.089807 BFGS: 16 15:46:54 -311.065915 0.089146 BFGS: 17 15:46:56 -311.069800 0.079077 BFGS: 18 15:46:58 -311.072227 0.049284 BFGS: 19 15:47:00 -311.072978 0.022272 BFGS: 20 15:47:01 -311.073500 0.019187 BFGS: 21 15:47:02 -311.073772 0.016565 BFGS: 22 15:47:04 -311.073901 0.014350 BFGS: 23 15:47:05 -311.073968 0.013716 BFGS: 24 15:47:07 -311.074012 0.014339 BFGS: 25 15:47:08 -311.074035 0.015424 BFGS: 26 15:47:10 -311.074052 0.016273 BFGS: 27 15:47:11 -311.074077 0.016960 BFGS: 28 15:47:12 -311.074125 0.017236 BFGS: 29 15:47:13 -311.074205 0.016417 BFGS: 30 15:47:14 -311.074314 0.013999 BFGS: 31 15:47:16 -311.074446 0.016461 BFGS: 32 15:47:18 -311.074608 0.016251 BFGS: 33 15:47:19 -311.074816 0.014547 BFGS: 34 15:47:20 -311.075045 0.015276 BFGS: 35 15:47:21 -311.075211 0.012408 BFGS: 36 15:47:22 -311.075281 0.008089 BFGS: 37 15:47:23 -311.075304 0.004806 BFGS: 38 15:47:23 -311.075315 0.002432 BFGS: 39 15:47:24 -311.075320 0.001382 BFGS: 40 15:47:25 -311.075322 0.001162 BFGS: 41 15:47:27 -311.075323 0.000805 BFGS: 42 15:47:28 -311.075323 0.000413 BFGS: 43 15:47:29 -311.075323 0.000493 BFGS: 44 15:47:30 -311.075323 0.000333 BFGS: 45 15:47:31 -311.075324 0.000140 BFGS: 46 15:47:32 -311.075324 0.000037 BFGS: 47 15:47:33 -311.075324 0.000012 BFGS: 48 15:47:34 -311.075324 0.000006 BFGS: 49 15:47:35 -311.075324 0.000005 BFGS: 50 15:47:36 -311.075324 0.000002 BFGS: 51 15:47:37 -311.075324 0.000001 BFGS: 52 15:47:37 -311.075324 0.000000 BFGS: 53 15:47:38 -311.075324 0.000000 BFGS: 54 15:47:38 -311.075324 0.000000 BFGS: 55 15:47:39 -311.075324 0.000000 BFGS: 56 15:47:40 -311.075324 0.000000 BFGS: 57 15:47:40 -311.075324 0.000000 BFGS: 58 15:47:41 -311.075324 0.000000 BFGS: 59 15:47:41 -311.075324 0.000000 BFGS: 60 15:47:42 -311.075324 0.000000 BFGS: 61 15:47:42 -311.075324 0.000000 BFGS: 62 15:47:43 -311.075324 0.000000 BFGS: 63 15:47:43 -311.075324 0.000000 BFGS: 64 15:47:44 -311.075324 0.000000 Minimization converged after 64 steps. Maximum force component: 7.618513153673236e-09 eV/Angstrom Maximum stress component: 1.8420162063615933e-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 8.49794882e-36 3.18448604e-01] [2.09453535e-35 0.00000000e+00 8.18448604e-01] [2.14605918e-35 0.00000000e+00 6.81551396e-01] [0.00000000e+00 2.36039443e-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, -2.2995596057186894e-18, 6.74375455985173e-38], [-5.1657023079017765, 8.947258854061689, 2.795871835434167e-37], [1.3068685219907022e-36, -3.3033742078327645e-36, 16.84357763823788]]) forces = [[ 5.09377575e-31 -8.82267840e-31 -7.61851315e-09] [-6.79170100e-31 1.49429929e-45 -7.61851315e-09] [-5.09377575e-31 2.94089280e-31 7.61851315e-09] [ 7.64066362e-31 -1.47044640e-31 7.61851315e-09] [-5.63136067e-46 1.42344018e-45 -7.25798036e-09] [-3.39585050e-31 1.42351576e-45 -7.25798036e-09] [ 8.48962625e-32 4.41133920e-31 7.25798036e-09] [ 5.65263016e-46 2.94089280e-31 7.25798036e-09] [ 3.31161685e-25 2.13189418e-09 6.92043745e-32] [-1.84627452e-09 -1.06594709e-09 -6.92043745e-32] [ 1.84627452e-09 -1.06594709e-09 2.07613123e-31] [-3.31161685e-25 -2.13189418e-09 -6.27164644e-32] [ 1.84627452e-09 1.06594709e-09 4.75780075e-32] [-1.84627452e-09 1.06594709e-09 -6.92043745e-32] [-1.78306682e-26 1.83949753e-10 3.46021872e-32] [-1.59305159e-10 -9.19748764e-11 -3.46021872e-32] [ 1.59305159e-10 -9.19748764e-11 -4.32527341e-32] [ 5.12132370e-26 -1.83949753e-10 -1.03806562e-31] [ 1.59305159e-10 9.19748764e-11 1.38408749e-31] [-1.59305159e-10 9.19748764e-11 3.46021872e-32] [ 3.41633832e-26 -1.57690480e-09 -3.22287611e-09] [ 1.36563961e-09 7.88452398e-10 -3.22287611e-09] [-1.36563961e-09 7.88452398e-10 -3.22287611e-09] [ 4.09559622e-25 1.57690480e-09 -3.22287611e-09] [-1.36563961e-09 -7.88452398e-10 -3.22287611e-09] [ 1.36563961e-09 -7.88452398e-10 -3.22287611e-09] [-1.36563961e-09 -7.88452398e-10 3.22287611e-09] [-3.41633832e-26 1.57690480e-09 3.22287611e-09] [ 1.36563961e-09 -7.88452398e-10 3.22287611e-09] [ 1.36563961e-09 7.88452398e-10 3.22287611e-09] [-5.43089896e-25 -1.57690480e-09 3.22287611e-09] [-1.36563961e-09 7.88452398e-10 3.22287611e-09] [ 6.34511998e-26 6.42593141e-10 4.49358906e-09] [-5.56501984e-10 -3.21296571e-10 4.49358906e-09] [ 5.56501984e-10 -3.21296571e-10 4.49358906e-09] [-6.34511998e-26 -6.42593141e-10 4.49358906e-09] [ 5.56501984e-10 3.21296571e-10 4.49358906e-09] [-5.56501984e-10 3.21296571e-10 4.49358906e-09] [ 5.56501984e-10 3.21296571e-10 -4.49358906e-09] [-6.34511998e-26 -6.42593141e-10 -4.49358906e-09] [-5.56501984e-10 3.21296571e-10 -4.49358906e-09] [-5.56501984e-10 -3.21296571e-10 -4.49358906e-09] [-3.31393770e-27 6.42593141e-10 -4.49358906e-09] [ 5.56501984e-10 -3.21296571e-10 -4.49358906e-09] [ 2.36651909e-09 -3.19415925e-09 -3.11860347e-09] [ 1.58296351e-09 3.64654527e-09 -3.11860347e-09] [-3.94948259e-09 -4.52386023e-10 -3.11860347e-09] [-2.36651909e-09 3.19415925e-09 -3.11860347e-09] [-1.58296351e-09 -3.64654527e-09 -3.11860347e-09] [ 3.94948259e-09 4.52386023e-10 -3.11860347e-09] [-3.94948259e-09 4.52386023e-10 3.11860347e-09] [ 2.36651909e-09 3.19415925e-09 3.11860347e-09] [ 1.58296351e-09 -3.64654527e-09 3.11860347e-09] [ 3.94948259e-09 -4.52386023e-10 3.11860347e-09] [-2.36651909e-09 -3.19415925e-09 3.11860347e-09] [-1.58296351e-09 3.64654527e-09 3.11860347e-09] [-2.36651909e-09 3.19415925e-09 3.11860347e-09] [-1.58296351e-09 -3.64654527e-09 3.11860347e-09] [ 3.94948259e-09 4.52386023e-10 3.11860347e-09] [ 2.36651909e-09 -3.19415925e-09 3.11860347e-09] [ 1.58296351e-09 3.64654527e-09 3.11860347e-09] [-3.94948259e-09 -4.52386023e-10 3.11860347e-09] [ 3.94948259e-09 -4.52386023e-10 -3.11860347e-09] [-2.36651909e-09 -3.19415925e-09 -3.11860347e-09] [-1.58296351e-09 3.64654527e-09 -3.11860347e-09] [-3.94948259e-09 4.52386023e-10 -3.11860347e-09] [ 2.36651909e-09 3.19415925e-09 -3.11860347e-09] [ 1.58296351e-09 -3.64654527e-09 -3.11860347e-09]] stress = [-1.84201621e-11 -1.84201621e-11 1.57439371e-11 -3.54419993e-34 1.41663100e-34 -5.42748463e-27] energy per atom = -4.574637110627062 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0