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 10:53:35 -310.749083 0.334855 BFGS: 1 10:53:35 -310.764852 0.331669 BFGS: 2 10:53:35 -310.806001 0.311144 BFGS: 3 10:53:36 -310.813153 0.305070 BFGS: 4 10:53:36 -310.845693 0.277954 BFGS: 5 10:53:36 -310.874533 0.252530 BFGS: 6 10:53:37 -310.901207 0.228576 BFGS: 7 10:53:37 -310.925468 0.205834 BFGS: 8 10:53:37 -310.946944 0.183929 BFGS: 9 10:53:37 -310.965708 0.162469 BFGS: 10 10:53:38 -310.982341 0.149054 BFGS: 11 10:53:38 -310.997688 0.146162 BFGS: 12 10:53:38 -311.012547 0.129428 BFGS: 13 10:53:39 -311.027429 0.109537 BFGS: 14 10:53:39 -311.042415 0.107839 BFGS: 15 10:53:39 -311.056824 0.089807 BFGS: 16 10:53:39 -311.065915 0.089146 BFGS: 17 10:53:40 -311.069800 0.079077 BFGS: 18 10:53:40 -311.072227 0.049284 BFGS: 19 10:53:40 -311.072978 0.022272 BFGS: 20 10:53:41 -311.073500 0.019187 BFGS: 21 10:53:41 -311.073772 0.016565 BFGS: 22 10:53:42 -311.073901 0.014350 BFGS: 23 10:53:42 -311.073968 0.013716 BFGS: 24 10:53:43 -311.074012 0.014339 BFGS: 25 10:53:43 -311.074035 0.015424 BFGS: 26 10:53:44 -311.074052 0.016273 BFGS: 27 10:53:44 -311.074077 0.016960 BFGS: 28 10:53:44 -311.074125 0.017236 BFGS: 29 10:53:45 -311.074205 0.016417 BFGS: 30 10:53:45 -311.074314 0.013999 BFGS: 31 10:53:46 -311.074446 0.016461 BFGS: 32 10:53:46 -311.074608 0.016251 BFGS: 33 10:53:46 -311.074816 0.014547 BFGS: 34 10:53:47 -311.075045 0.015276 BFGS: 35 10:53:47 -311.075211 0.012408 BFGS: 36 10:53:48 -311.075281 0.008089 BFGS: 37 10:53:48 -311.075304 0.004806 BFGS: 38 10:53:49 -311.075315 0.002432 BFGS: 39 10:53:49 -311.075320 0.001382 BFGS: 40 10:53:50 -311.075322 0.001162 BFGS: 41 10:53:50 -311.075323 0.000805 BFGS: 42 10:53:51 -311.075323 0.000413 BFGS: 43 10:53:51 -311.075323 0.000493 BFGS: 44 10:53:52 -311.075323 0.000333 BFGS: 45 10:53:52 -311.075324 0.000140 BFGS: 46 10:53:53 -311.075324 0.000037 BFGS: 47 10:53:53 -311.075324 0.000012 BFGS: 48 10:53:53 -311.075324 0.000006 BFGS: 49 10:53:54 -311.075324 0.000005 BFGS: 50 10:53:54 -311.075324 0.000002 BFGS: 51 10:53:55 -311.075324 0.000001 BFGS: 52 10:53:55 -311.075324 0.000000 BFGS: 53 10:53:55 -311.075324 0.000000 BFGS: 54 10:53:56 -311.075324 0.000000 BFGS: 55 10:53:56 -311.075324 0.000000 BFGS: 56 10:53:57 -311.075324 0.000000 BFGS: 57 10:53:57 -311.075324 0.000000 BFGS: 58 10:53:58 -311.075324 0.000000 BFGS: 59 10:53:58 -311.075324 0.000000 BFGS: 60 10:53:58 -311.075324 0.000000 BFGS: 61 10:53:59 -311.075324 0.000000 BFGS: 62 10:53:59 -311.075324 0.000000 BFGS: 63 10:54:00 -311.075324 0.000000 BFGS: 64 10:54:00 -311.075324 0.000000 Minimization converged after 64 steps. Maximum force component: 7.618516165153187e-09 eV/Angstrom Maximum stress component: 1.842090735462627e-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 3.32711760e-35 3.18448604e-01] [0.00000000e+00 7.76682376e-35 8.18448604e-01] [0.00000000e+00 0.00000000e+00 6.81551396e-01] [0.00000000e+00 7.80883056e-36 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, -1.4220648644423535e-19, -7.393409836774816e-39], [-5.165702307901774, 8.947258854061683, -1.3881054210231577e-37], [3.5889567817283632e-37, 1.1935743123845261e-36, 16.843577638237882]]) forces = [[ 1.69792525e-31 -2.94089280e-31 -7.61851617e-09] [ 3.39585050e-31 -5.39870099e-46 -7.61851617e-09] [ 1.27344394e-31 -2.20566960e-31 7.61851617e-09] [ 3.39585050e-31 5.39860750e-46 7.61851617e-09] [-1.54649289e-46 -5.14314967e-46 -7.25795117e-09] [-4.24481312e-31 1.47044640e-31 -7.25795117e-09] [-8.48962625e-31 2.94089280e-31 7.25795117e-09] [ 8.48962625e-32 -1.47044640e-31 7.25795117e-09] [-5.18427834e-25 2.13190857e-09 -3.39559217e-47] [-1.84628698e-09 -1.06595429e-09 1.82992097e-47] [ 1.84628698e-09 -1.06595429e-09 1.56567120e-47] [ 5.18427834e-25 -2.13190857e-09 5.53634996e-31] [ 1.84628698e-09 1.06595429e-09 -2.76817498e-31] [-1.84628698e-09 1.06595429e-09 2.76817498e-31] [ 3.71696783e-26 1.83935790e-10 -2.92963281e-48] [-1.59293067e-10 -9.19678950e-11 1.57881048e-48] [ 1.59293067e-10 -9.19678950e-11 1.35082233e-48] [-3.78710957e-27 -1.83935790e-10 2.92963281e-48] [ 1.59293067e-10 9.19678950e-11 -1.57881048e-48] [-1.59293067e-10 9.19678950e-11 -1.35082233e-48] [-4.22697913e-26 -1.57689223e-09 -3.22283550e-09] [ 1.36562873e-09 7.88446115e-10 -3.22283550e-09] [-1.36562873e-09 7.88446115e-10 -3.22283550e-09] [-2.24790759e-25 1.57689223e-09 -3.22283550e-09] [-1.36562873e-09 -7.88446115e-10 -3.22283550e-09] [ 1.36562873e-09 -7.88446115e-10 -3.22283550e-09] [-1.36562873e-09 -7.88446115e-10 3.22283550e-09] [-1.64525362e-25 1.57689223e-09 3.22283550e-09] [ 1.36562873e-09 -7.88446115e-10 3.22283550e-09] [ 1.36562873e-09 7.88446115e-10 3.22283550e-09] [ 1.64525362e-25 -1.57689223e-09 3.22283550e-09] [-1.36562873e-09 7.88446115e-10 3.22283550e-09] [ 5.17294424e-26 6.42572436e-10 4.49360295e-09] [-5.56484053e-10 -3.21286218e-10 4.49360295e-09] [ 5.56484053e-10 -3.21286218e-10 4.49360295e-09] [ 1.33499621e-25 -6.42572436e-10 4.49360295e-09] [ 5.56484053e-10 3.21286218e-10 4.49360295e-09] [-5.56484053e-10 3.21286218e-10 4.49360295e-09] [ 5.56484053e-10 3.21286218e-10 -4.49360295e-09] [-3.06541047e-29 -6.42572436e-10 -4.49360295e-09] [-5.56484053e-10 3.21286218e-10 -4.49360295e-09] [-5.56484053e-10 -3.21286218e-10 -4.49360295e-09] [ 3.06541047e-29 6.42572436e-10 -4.49360295e-09] [ 5.56484053e-10 -3.21286218e-10 -4.49360295e-09] [ 2.36652356e-09 -3.19416424e-09 -3.11863222e-09] [ 1.58296559e-09 3.64655164e-09 -3.11863222e-09] [-3.94948916e-09 -4.52387407e-10 -3.11863222e-09] [-2.36652356e-09 3.19416424e-09 -3.11863222e-09] [-1.58296559e-09 -3.64655164e-09 -3.11863222e-09] [ 3.94948916e-09 4.52387407e-10 -3.11863222e-09] [-3.94948916e-09 4.52387407e-10 3.11863222e-09] [ 2.36652356e-09 3.19416424e-09 3.11863222e-09] [ 1.58296559e-09 -3.64655164e-09 3.11863222e-09] [ 3.94948916e-09 -4.52387407e-10 3.11863222e-09] [-2.36652356e-09 -3.19416424e-09 3.11863222e-09] [-1.58296559e-09 3.64655164e-09 3.11863222e-09] [-2.36652356e-09 3.19416424e-09 3.11863222e-09] [-1.58296559e-09 -3.64655164e-09 3.11863222e-09] [ 3.94948916e-09 4.52387407e-10 3.11863222e-09] [ 2.36652356e-09 -3.19416424e-09 3.11863222e-09] [ 1.58296559e-09 3.64655164e-09 3.11863222e-09] [-3.94948916e-09 -4.52387407e-10 3.11863222e-09] [ 3.94948916e-09 -4.52387407e-10 -3.11863222e-09] [-2.36652356e-09 -3.19416424e-09 -3.11863222e-09] [-1.58296559e-09 3.64655164e-09 -3.11863222e-09] [-3.94948916e-09 4.52387407e-10 -3.11863222e-09] [ 2.36652356e-09 3.19416424e-09 -3.11863222e-09] [ 1.58296559e-09 -3.64655164e-09 -3.11863222e-09]] stress = [-1.84209074e-11 -1.84209074e-11 1.57435053e-11 -1.52673228e-33 -3.77768267e-34 -1.84259901e-27] energy per atom = -4.574637110627063 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0