element(s):
['Si']
AFLOW prototype label:
A_oF16_69_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474']
model name:
SW_LeeHwang_2012LDA_Si__MO_517338295712_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0.27623302 0. ]
[0.22815526 0. 0. ]]
spacegroup = 69
cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]]
=========================================
Step Time Energy fmax
BFGS: 0 09:44:21 -32.312005 7.039754
BFGS: 1 09:44:21 -33.333874 6.618001
BFGS: 2 09:44:21 -34.334749 6.193434
BFGS: 3 09:44:21 -35.302854 5.762912
BFGS: 4 09:44:21 -36.223462 5.326402
BFGS: 5 09:44:21 -37.079870 4.884633
BFGS: 6 09:44:21 -37.855877 4.439281
BFGS: 7 09:44:21 -38.538803 3.993082
BFGS: 8 09:44:21 -39.121969 3.549774
BFGS: 9 09:44:21 -39.605704 3.125035
BFGS: 10 09:44:21 -39.996641 2.728248
BFGS: 11 09:44:22 -40.303364 2.354380
BFGS: 12 09:44:22 -40.540088 2.004348
BFGS: 13 09:44:22 -40.721136 1.677728
BFGS: 14 09:44:22 -40.859167 1.373343
BFGS: 15 09:44:22 -40.964431 1.089687
BFGS: 16 09:44:22 -41.044716 0.825253
BFGS: 17 09:44:22 -41.105655 0.578787
BFGS: 18 09:44:22 -41.151183 0.375733
BFGS: 19 09:44:22 -41.184007 0.415484
BFGS: 20 09:44:22 -41.206043 0.412009
BFGS: 21 09:44:22 -41.215543 0.368324
BFGS: 22 09:44:22 -41.224389 0.281353
BFGS: 23 09:44:22 -41.227440 0.233335
BFGS: 24 09:44:22 -41.230130 0.193991
BFGS: 25 09:44:22 -41.234711 0.133849
BFGS: 26 09:44:22 -41.241333 0.150571
BFGS: 27 09:44:22 -41.246662 0.104918
BFGS: 28 09:44:22 -41.248789 0.028635
BFGS: 29 09:44:22 -41.248960 0.003148
BFGS: 30 09:44:22 -41.248962 0.002134
BFGS: 31 09:44:22 -41.248963 0.002218
BFGS: 32 09:44:22 -41.248963 0.002074
BFGS: 33 09:44:22 -41.248963 0.001871
BFGS: 34 09:44:22 -41.248964 0.001634
BFGS: 35 09:44:22 -41.248965 0.002303
BFGS: 36 09:44:22 -41.248967 0.002591
BFGS: 37 09:44:22 -41.248969 0.001866
BFGS: 38 09:44:22 -41.248969 0.000636
BFGS: 39 09:44:22 -41.248970 0.000087
BFGS: 40 09:44:23 -41.248970 0.000006
BFGS: 41 09:44:23 -41.248970 0.000001
BFGS: 42 09:44:23 -41.248970 0.000000
BFGS: 43 09:44:23 -41.248970 0.000000
Minimization converged after 43 steps.
Maximum force component: 5.2064841700102965e-09 eV/Angstrom
Maximum stress component: 4.812777554401839e-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']
basis = [[3.41482037e-36 2.96351656e-01 0.00000000e+00]
[0.00000000e+00 7.03648344e-01 0.00000000e+00]
[2.89264569e-36 7.96351656e-01 5.00000000e-01]
[0.00000000e+00 2.03648344e-01 5.00000000e-01]
[5.00000000e-01 2.96351656e-01 5.00000000e-01]
[5.00000000e-01 7.03648344e-01 5.00000000e-01]
[5.00000000e-01 7.96351656e-01 0.00000000e+00]
[5.00000000e-01 2.03648344e-01 0.00000000e+00]
[2.11070700e-01 1.00000000e+00 7.34619397e-38]
[7.88929300e-01 1.00000000e+00 0.00000000e+00]
[2.11070700e-01 5.00000000e-01 5.00000000e-01]
[7.88929300e-01 5.00000000e-01 5.00000000e-01]
[7.11070700e-01 1.00000000e+00 5.00000000e-01]
[2.88929300e-01 1.00000000e+00 5.00000000e-01]
[7.11070700e-01 5.00000000e-01 0.00000000e+00]
[2.88929300e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.7276747216585315, 1.2217726697197256e-53, -2.970880766614053e-37], [-3.3888761309436027e-53, 9.825071953180204, 1.2481242309451273e-16], [-5.53588801637724e-37, 6.499506451389384e-17, 4.89900664181912]])
forces = [[-2.18139905e-63 6.32434090e-10 8.03409738e-27]
[ 4.41244010e-33 -6.32434090e-10 -8.03409832e-27]
[-2.18139916e-63 6.32434090e-10 8.03409832e-27]
[ 8.82488021e-33 -6.32434090e-10 -8.03409832e-27]
[-2.18139873e-63 6.32434090e-10 8.03409455e-27]
[ 2.18139916e-63 -6.32434090e-10 -8.03409832e-27]
[-2.18139873e-63 6.32434090e-10 8.03409455e-27]
[ 2.18139935e-63 -6.32434090e-10 -8.03409997e-27]
[-5.20648417e-09 -1.11059730e-62 2.70054506e-46]
[ 5.20648417e-09 -5.00703764e-50 -3.77405744e-33]
[-5.20648417e-09 -1.11059730e-62 2.70054506e-46]
[ 5.20648417e-09 1.11059730e-62 -2.70054506e-46]
[-5.20648417e-09 -1.11059730e-62 2.70054506e-46]
[ 5.20648417e-09 1.11059730e-62 -2.70054506e-46]
[-5.20648417e-09 -1.11059730e-62 2.70054506e-46]
[ 5.20648417e-09 2.50351882e-50 1.88702872e-33]]
stress = [-1.23523512e-10 -6.64515989e-11 -4.81277755e-10 -7.57572227e-88
-2.19636285e-34 2.48376274e-64]
energy per atom = -2.578060597738198
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0