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_Lee_2007_Si__MO_774917820956_001 ==== 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 14:45:39 -311.110733 0.326387 BFGS: 1 14:45:39 -311.135016 0.323535 BFGS: 2 14:45:39 -311.179603 0.311238 BFGS: 3 14:45:39 -311.187470 0.306735 BFGS: 4 14:45:39 -311.227955 0.278065 BFGS: 5 14:45:39 -311.256247 0.249466 BFGS: 6 14:45:39 -311.278185 0.222103 BFGS: 7 14:45:39 -311.298519 0.196408 BFGS: 8 14:45:39 -311.319968 0.171867 BFGS: 9 14:45:39 -311.343043 0.162057 BFGS: 10 14:45:39 -311.367087 0.170171 BFGS: 11 14:45:39 -311.391004 0.164387 BFGS: 12 14:45:39 -311.413542 0.145451 BFGS: 13 14:45:39 -311.433364 0.168171 BFGS: 14 14:45:39 -311.448945 0.161469 BFGS: 15 14:45:39 -311.457402 0.107554 BFGS: 16 14:45:39 -311.459948 0.055859 BFGS: 17 14:45:39 -311.461733 0.023209 BFGS: 18 14:45:39 -311.462076 0.017856 BFGS: 19 14:45:39 -311.462335 0.014992 BFGS: 20 14:45:39 -311.462448 0.007486 BFGS: 21 14:45:39 -311.462486 0.006061 BFGS: 22 14:45:39 -311.462496 0.003841 BFGS: 23 14:45:40 -311.462501 0.002445 BFGS: 24 14:45:40 -311.462502 0.001388 BFGS: 25 14:45:40 -311.462503 0.000547 BFGS: 26 14:45:40 -311.462503 0.000571 BFGS: 27 14:45:40 -311.462503 0.000569 BFGS: 28 14:45:40 -311.462503 0.000556 BFGS: 29 14:45:40 -311.462503 0.000548 BFGS: 30 14:45:40 -311.462503 0.000543 BFGS: 31 14:45:40 -311.462503 0.000533 BFGS: 32 14:45:40 -311.462503 0.000508 BFGS: 33 14:45:40 -311.462503 0.000531 BFGS: 34 14:45:40 -311.462503 0.000560 BFGS: 35 14:45:40 -311.462504 0.000591 BFGS: 36 14:45:40 -311.462504 0.000403 BFGS: 37 14:45:40 -311.462504 0.000249 BFGS: 38 14:45:40 -311.462504 0.000238 BFGS: 39 14:45:40 -311.462504 0.000198 BFGS: 40 14:45:40 -311.462504 0.000140 BFGS: 41 14:45:40 -311.462504 0.000093 BFGS: 42 14:45:40 -311.462504 0.000077 BFGS: 43 14:45:40 -311.462504 0.000037 BFGS: 44 14:45:40 -311.462504 0.000018 BFGS: 45 14:45:40 -311.462504 0.000005 BFGS: 46 14:45:40 -311.462504 0.000001 BFGS: 47 14:45:40 -311.462504 0.000001 BFGS: 48 14:45:40 -311.462504 0.000000 BFGS: 49 14:45:40 -311.462504 0.000000 BFGS: 50 14:45:40 -311.462504 0.000000 BFGS: 51 14:45:40 -311.462504 0.000000 BFGS: 52 14:45:40 -311.462504 0.000000 BFGS: 53 14:45:40 -311.462504 0.000000 BFGS: 54 14:45:40 -311.462504 0.000000 Minimization converged after 54 steps. Maximum force component: 7.395585452018493e-09 eV/Angstrom Maximum stress component: 5.195299122774296e-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 = [[1.61132713e-35 1.24827426e-34 3.18039954e-01] [2.13023071e-34 0.00000000e+00 8.18039954e-01] [4.86307863e-36 0.00000000e+00 6.81960046e-01] [0.00000000e+00 0.00000000e+00 1.81960046e-01] [3.33333333e-01 6.66666667e-01 3.19521574e-01] [6.66666667e-01 3.33333333e-01 8.19521574e-01] [6.66666667e-01 3.33333333e-01 6.80478426e-01] [3.33333333e-01 6.66666667e-01 1.80478426e-01] [5.34895089e-01 6.97901772e-02 2.50000000e-01] [9.30209823e-01 4.65104911e-01 2.50000000e-01] [5.34895089e-01 4.65104911e-01 2.50000000e-01] [4.65104911e-01 9.30209823e-01 7.50000000e-01] [6.97901772e-02 5.34895089e-01 7.50000000e-01] [4.65104911e-01 5.34895089e-01 7.50000000e-01] [7.96955318e-01 5.93910637e-01 2.50000000e-01] [4.06089363e-01 2.03044682e-01 2.50000000e-01] [7.96955318e-01 2.03044682e-01 2.50000000e-01] [2.03044682e-01 4.06089363e-01 7.50000000e-01] [5.93910637e-01 7.96955318e-01 7.50000000e-01] [2.03044682e-01 7.96955318e-01 7.50000000e-01] [5.42058786e-01 8.41175724e-02 6.34225072e-01] [9.15882428e-01 4.57941214e-01 6.34225072e-01] [5.42058786e-01 4.57941214e-01 6.34225072e-01] [4.57941214e-01 9.15882428e-01 1.34225072e-01] [8.41175724e-02 5.42058786e-01 1.34225072e-01] [4.57941214e-01 5.42058786e-01 1.34225072e-01] [8.41175724e-02 5.42058786e-01 3.65774928e-01] [4.57941214e-01 9.15882428e-01 3.65774928e-01] [4.57941214e-01 5.42058786e-01 3.65774928e-01] [9.15882428e-01 4.57941214e-01 8.65774928e-01] [5.42058786e-01 8.41175724e-02 8.65774928e-01] [5.42058786e-01 4.57941214e-01 8.65774928e-01] [8.76813823e-01 7.53627646e-01 1.39279844e-01] [2.46372354e-01 1.23186177e-01 1.39279844e-01] [8.76813823e-01 1.23186177e-01 1.39279844e-01] [1.23186177e-01 2.46372354e-01 6.39279844e-01] [7.53627646e-01 8.76813823e-01 6.39279844e-01] [1.23186177e-01 8.76813823e-01 6.39279844e-01] [7.53627646e-01 8.76813823e-01 8.60720156e-01] [1.23186177e-01 2.46372354e-01 8.60720156e-01] [1.23186177e-01 8.76813823e-01 8.60720156e-01] [2.46372354e-01 1.23186177e-01 3.60720156e-01] [8.76813823e-01 7.53627646e-01 3.60720156e-01] [8.76813823e-01 1.23186177e-01 3.60720156e-01] [2.80813109e-01 9.50465266e-01 6.44442603e-02] [4.95347338e-02 3.30347843e-01 6.44442603e-02] [6.69652157e-01 7.19186891e-01 6.44442603e-02] [7.19186891e-01 4.95347338e-02 5.64444260e-01] [9.50465266e-01 6.69652157e-01 5.64444260e-01] [3.30347843e-01 2.80813109e-01 5.64444260e-01] [9.50465266e-01 2.80813109e-01 9.35555740e-01] [3.30347843e-01 4.95347338e-02 9.35555740e-01] [7.19186891e-01 6.69652157e-01 9.35555740e-01] [4.95347338e-02 7.19186891e-01 4.35555740e-01] [6.69652157e-01 9.50465266e-01 4.35555740e-01] [2.80813109e-01 3.30347843e-01 4.35555740e-01] [7.19186891e-01 4.95347338e-02 9.35555740e-01] [9.50465266e-01 6.69652157e-01 9.35555740e-01] [3.30347843e-01 2.80813109e-01 9.35555740e-01] [2.80813109e-01 9.50465266e-01 4.35555740e-01] [4.95347338e-02 3.30347843e-01 4.35555740e-01] [6.69652157e-01 7.19186891e-01 4.35555740e-01] [4.95347338e-02 7.19186891e-01 6.44442603e-02] [6.69652157e-01 9.50465266e-01 6.44442603e-02] [2.80813109e-01 3.30347843e-01 6.44442603e-02] [9.50465266e-01 2.80813109e-01 5.64444260e-01] [3.30347843e-01 4.95347338e-02 5.64444260e-01] [7.19186891e-01 6.69652157e-01 5.64444260e-01]] cellpar = Cell([[10.321343453538857, 8.631450199802612e-18, -2.8394136855946077e-38], [-5.160671726769428, 8.93854563194886, 1.0211692442924864e-38], [-6.392717017055189e-37, -3.6202357885278576e-37, 16.881144473177713]]) forces = [[ 9.32949456e-31 -2.93802883e-31 -7.50383124e-10] [-1.36761909e-30 1.83626802e-32 -7.50383124e-10] [-1.18739022e-30 8.81408650e-31 7.50383124e-10] [ 1.69627174e-30 -1.76281730e-30 7.50383124e-10] [ 1.18739022e-30 -8.81408650e-31 9.03203193e-10] [-1.10257663e-30 7.34507208e-31 9.03203193e-10] [-8.48135869e-31 2.93802883e-31 -9.03203193e-10] [ 1.01776304e-30 -5.87605767e-31 -9.03203193e-10] [ 3.40414437e-25 -2.47091386e-09 4.16152341e-31] [ 2.13987417e-09 1.23545693e-09 2.77434894e-31] [-2.13987417e-09 1.23545693e-09 4.16152341e-31] [-6.07214912e-25 2.47091386e-09 5.54869788e-31] [-2.13987417e-09 -1.23545693e-09 -1.10973958e-30] [ 2.13987417e-09 -1.23545693e-09 -5.33597313e-48] [-1.06747981e-24 7.39558545e-09 -1.04038085e-31] [-6.40476488e-09 -3.69779273e-09 2.08076170e-31] [ 6.40476488e-09 -3.69779273e-09 -3.46793617e-32] [ 1.06747981e-24 -7.39558545e-09 3.29742554e-48] [ 6.40476488e-09 3.69779273e-09 -1.92682960e-47] [-6.40476488e-09 3.69779273e-09 1.59708705e-47] [-4.22565147e-27 -1.90091731e-10 2.02818230e-10] [ 1.64624269e-10 9.50458657e-11 2.02818230e-10] [-1.64624269e-10 9.50458657e-11 2.02818230e-10] [-4.57994376e-26 1.90091731e-10 2.02818230e-10] [-1.64624269e-10 -9.50458657e-11 2.02818230e-10] [ 1.64624269e-10 -9.50458657e-11 2.02818230e-10] [-1.64624269e-10 -9.50458657e-11 -2.02818230e-10] [ 4.22565147e-27 1.90091731e-10 -2.02818230e-10] [ 1.64624269e-10 -9.50458657e-11 -2.02818230e-10] [ 1.64624269e-10 9.50458657e-11 -2.02818230e-10] [ 4.57994376e-26 -1.90091731e-10 -2.02818230e-10] [-1.64624269e-10 9.50458657e-11 -2.02818230e-10] [ 5.47382794e-26 -3.31907656e-09 3.67256025e-09] [ 2.87440462e-09 1.65953828e-09 3.67256025e-09] [-2.87440462e-09 1.65953828e-09 3.67256025e-09] [-5.47382794e-26 3.31907656e-09 3.67256025e-09] [-2.87440462e-09 -1.65953828e-09 3.67256025e-09] [ 2.87440462e-09 -1.65953828e-09 3.67256025e-09] [-2.87440462e-09 -1.65953828e-09 -3.67256025e-09] [-4.68328586e-25 3.31907656e-09 -3.67256025e-09] [ 2.87440462e-09 -1.65953828e-09 -3.67256025e-09] [ 2.87440462e-09 1.65953828e-09 -3.67256025e-09] [ 5.47382794e-26 -3.31907656e-09 -3.67256025e-09] [-2.87440462e-09 1.65953828e-09 -3.67256025e-09] [-1.82307861e-10 -1.56060693e-09 -9.46030114e-10] [ 1.44267918e-09 6.22420227e-10 -9.46030114e-10] [-1.26037132e-09 9.38186705e-10 -9.46030114e-10] [ 1.82307861e-10 1.56060693e-09 -9.46030114e-10] [-1.44267918e-09 -6.22420227e-10 -9.46030114e-10] [ 1.26037132e-09 -9.38186705e-10 -9.46030114e-10] [-1.26037132e-09 -9.38186705e-10 9.46030114e-10] [-1.82307861e-10 1.56060693e-09 9.46030114e-10] [ 1.44267918e-09 -6.22420227e-10 9.46030114e-10] [ 1.26037132e-09 9.38186705e-10 9.46030114e-10] [ 1.82307861e-10 -1.56060693e-09 9.46030114e-10] [-1.44267918e-09 6.22420227e-10 9.46030114e-10] [ 1.82307861e-10 1.56060693e-09 9.46030114e-10] [-1.44267918e-09 -6.22420227e-10 9.46030114e-10] [ 1.26037132e-09 -9.38186705e-10 9.46030114e-10] [-1.82307861e-10 -1.56060693e-09 9.46030114e-10] [ 1.44267918e-09 6.22420227e-10 9.46030114e-10] [-1.26037132e-09 9.38186705e-10 9.46030114e-10] [ 1.26037132e-09 9.38186705e-10 -9.46030114e-10] [ 1.82307861e-10 -1.56060693e-09 -9.46030114e-10] [-1.44267918e-09 6.22420227e-10 -9.46030114e-10] [-1.26037132e-09 -9.38186705e-10 -9.46030114e-10] [-1.82307861e-10 1.56060693e-09 -9.46030114e-10] [ 1.44267918e-09 -6.22420227e-10 -9.46030114e-10]] stress = [4.59752953e-11 4.59752953e-11 5.19529912e-11 3.63609003e-47 1.41301752e-47 3.25547191e-27] energy per atom = -4.580330941995023 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0