element(s):
['Si']
AFLOW prototype label:
A_hP40_191_hjmno
Parameter names:
['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964']
model name:
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.33333333 0.66666667 0.61228571]
[0.75779551 0. 0. ]
[0.86747065 0.7349413 0.5 ]
[0.38051764 0. 0.81323099]
[0.79060657 0.58121314 0.68780964]]
spacegroup = 191
cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]]
=========================================
Step Time Energy fmax
BFGS: 0 10:52:31 -181.327340 0.332430
BFGS: 1 10:52:32 -181.335393 0.327313
BFGS: 2 10:52:32 -181.374679 0.280923
BFGS: 3 10:52:33 -181.384266 0.267426
BFGS: 4 10:52:33 -181.412246 0.232174
BFGS: 5 10:52:34 -181.436799 0.199353
BFGS: 6 10:52:34 -181.457312 0.167709
BFGS: 7 10:52:35 -181.473371 0.136099
BFGS: 8 10:52:35 -181.486422 0.130469
BFGS: 9 10:52:36 -181.498997 0.146902
BFGS: 10 10:52:36 -181.513554 0.117084
BFGS: 11 10:52:36 -181.523593 0.098999
BFGS: 12 10:52:37 -181.528227 0.067878
BFGS: 13 10:52:37 -181.530568 0.058780
BFGS: 14 10:52:37 -181.531832 0.049062
BFGS: 15 10:52:38 -181.532418 0.052999
BFGS: 16 10:52:38 -181.532727 0.054160
BFGS: 17 10:52:39 -181.533019 0.052925
BFGS: 18 10:52:39 -181.533332 0.049121
BFGS: 19 10:52:40 -181.533578 0.044524
BFGS: 20 10:52:40 -181.533757 0.041281
BFGS: 21 10:52:40 -181.533955 0.039057
BFGS: 22 10:52:41 -181.534301 0.036837
BFGS: 23 10:52:41 -181.534937 0.042825
BFGS: 24 10:52:41 -181.536005 0.053948
BFGS: 25 10:52:42 -181.537446 0.065845
BFGS: 26 10:52:42 -181.538774 0.070534
BFGS: 27 10:52:42 -181.539444 0.042185
BFGS: 28 10:52:43 -181.539613 0.013427
BFGS: 29 10:52:43 -181.539638 0.002723
BFGS: 30 10:52:43 -181.539642 0.001038
BFGS: 31 10:52:44 -181.539642 0.000915
BFGS: 32 10:52:44 -181.539643 0.000603
BFGS: 33 10:52:44 -181.539643 0.000388
BFGS: 34 10:52:45 -181.539643 0.000253
BFGS: 35 10:52:45 -181.539643 0.000130
BFGS: 36 10:52:45 -181.539643 0.000058
BFGS: 37 10:52:45 -181.539643 0.000023
BFGS: 38 10:52:46 -181.539643 0.000004
BFGS: 39 10:52:46 -181.539643 0.000001
BFGS: 40 10:52:46 -181.539643 0.000000
BFGS: 41 10:52:47 -181.539643 0.000000
BFGS: 42 10:52:47 -181.539643 0.000000
Minimization converged after 42 steps.
Maximum force component: 7.52392347874951e-09 eV/Angstrom
Maximum stress component: 3.332378692764995e-10 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']
basis = [[3.33333330e-01 6.66666670e-01 6.12441625e-01]
[6.66666663e-01 3.33333337e-01 6.12441625e-01]
[6.66666663e-01 3.33333337e-01 3.87558375e-01]
[3.33333330e-01 6.66666670e-01 3.87558375e-01]
[7.57486782e-01 3.33333361e-09 0.00000000e+00]
[9.99999997e-01 7.57486789e-01 0.00000000e+00]
[2.42513211e-01 2.42513218e-01 4.44397356e-36]
[2.42513211e-01 3.33333361e-09 6.27050442e-36]
[9.99999997e-01 2.42513218e-01 4.46121744e-36]
[7.57486782e-01 7.57486789e-01 0.00000000e+00]
[8.67616009e-01 7.35232028e-01 5.00000000e-01]
[2.64767972e-01 1.32383991e-01 5.00000000e-01]
[8.67616009e-01 1.32383991e-01 5.00000000e-01]
[1.32383984e-01 2.64767978e-01 5.00000000e-01]
[7.35232022e-01 8.67616016e-01 5.00000000e-01]
[1.32383984e-01 8.67616016e-01 5.00000000e-01]
[3.79983056e-01 3.33333361e-09 8.13358313e-01]
[9.99999997e-01 3.79983063e-01 8.13358313e-01]
[6.20016937e-01 6.20016944e-01 8.13358313e-01]
[6.20016937e-01 3.33333361e-09 8.13358313e-01]
[9.99999997e-01 6.20016944e-01 8.13358313e-01]
[3.79983056e-01 3.79983063e-01 8.13358313e-01]
[9.99999997e-01 3.79983063e-01 1.86641687e-01]
[3.79983056e-01 3.33333361e-09 1.86641687e-01]
[6.20016937e-01 6.20016944e-01 1.86641687e-01]
[9.99999997e-01 6.20016944e-01 1.86641687e-01]
[6.20016937e-01 3.33333361e-09 1.86641687e-01]
[3.79983056e-01 3.79983063e-01 1.86641687e-01]
[7.91540695e-01 5.83081400e-01 6.87274734e-01]
[4.16918600e-01 2.08459305e-01 6.87274734e-01]
[7.91540695e-01 2.08459305e-01 6.87274734e-01]
[2.08459298e-01 4.16918607e-01 6.87274734e-01]
[5.83081393e-01 7.91540702e-01 6.87274734e-01]
[2.08459298e-01 7.91540702e-01 6.87274734e-01]
[5.83081393e-01 7.91540702e-01 3.12725266e-01]
[2.08459298e-01 4.16918607e-01 3.12725266e-01]
[2.08459298e-01 7.91540702e-01 3.12725266e-01]
[4.16918600e-01 2.08459305e-01 3.12725266e-01]
[7.91540695e-01 5.83081400e-01 3.12725266e-01]
[7.91540695e-01 2.08459305e-01 3.12725266e-01]]
cellpar = Cell([[10.073400010846425, -4.733915592579029e-18, -1.0745213252125576e-37], [-5.036700005423213, 8.723820311875441, -4.189220370401131e-39], [1.5832815026194154e-37, -9.903663927848797e-37, 10.344331916750583]])
forces = [[ 3.31104644e-31 -5.73490066e-31 7.05072121e-09]
[-4.55268885e-31 7.88548840e-31 7.05072121e-09]
[-9.93313931e-31 6.75502886e-46 -7.05072121e-09]
[ 1.03470201e-30 6.74549836e-46 -7.05072121e-09]
[ 1.06650248e-09 -5.00907758e-28 -1.13762946e-47]
[-5.33251239e-10 9.23618240e-10 -4.43525910e-49]
[-5.33251239e-10 -9.23618240e-10 1.18198205e-47]
[-1.06650248e-09 5.01194503e-28 1.13762946e-47]
[ 5.33251239e-10 -9.23618240e-10 4.43525910e-49]
[ 5.33251239e-10 9.23618240e-10 -1.18198205e-47]
[-2.88768013e-25 -2.51932412e-09 1.67251701e-47]
[ 2.18179869e-09 1.25966206e-09 4.25012450e-32]
[-2.18179869e-09 1.25966206e-09 1.49104828e-47]
[ 8.19728597e-26 2.51932412e-09 1.27503735e-31]
[-2.18179869e-09 -1.25966206e-09 8.50024900e-32]
[ 2.18179869e-09 -1.25966206e-09 -1.49104828e-47]
[ 1.19833552e-09 -5.63721902e-28 2.70082617e-10]
[-5.99167762e-10 1.03778901e-09 2.70082617e-10]
[-5.99167762e-10 -1.03778901e-09 2.70082617e-10]
[-1.19833552e-09 5.63435157e-28 2.70082617e-10]
[ 5.99167762e-10 -1.03778901e-09 2.70082617e-10]
[ 5.99167762e-10 1.03778901e-09 2.70082617e-10]
[-5.99167762e-10 1.03778901e-09 -2.70082617e-10]
[ 1.19833552e-09 -5.62861667e-28 -2.70082617e-10]
[-5.99167762e-10 -1.03778901e-09 -2.70082617e-10]
[ 5.99167762e-10 -1.03778901e-09 -2.70082617e-10]
[-1.19833552e-09 5.63435157e-28 -2.70082617e-10]
[ 5.99167762e-10 1.03778901e-09 -2.70082617e-10]
[ 8.67423585e-26 4.02114712e-09 -7.52392348e-09]
[-3.48241556e-09 -2.01057356e-09 -7.52392348e-09]
[ 3.48241556e-09 -2.01057356e-09 -7.52392348e-09]
[-5.00332665e-25 -4.02114712e-09 -7.52392348e-09]
[ 3.48241556e-09 2.01057356e-09 -7.52392348e-09]
[-3.48241556e-09 2.01057356e-09 -7.52392348e-09]
[ 3.48241556e-09 2.01057356e-09 7.52392348e-09]
[-6.07524933e-25 -4.02114712e-09 7.52392348e-09]
[-3.48241556e-09 2.01057356e-09 7.52392348e-09]
[-3.48241556e-09 -2.01057356e-09 7.52392348e-09]
[ 5.00332665e-25 4.02114712e-09 7.52392348e-09]
[ 3.48241556e-09 -2.01057356e-09 7.52392348e-09]]
stress = [ 1.28030988e-10 1.28030988e-10 3.33237869e-10 5.46350434e-34
-1.86991227e-47 -1.10797602e-26]
energy per atom = -4.538491072276221
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0