element(s):
['Si']
AFLOW prototype label:
A_hR8_148_cf
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827']
model name:
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0. 0.28578699]
[0.73333873 0.76862656 0.24665043]]
spacegroup = 148
cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]]
=========================================
Step Time Energy fmax
BFGS: 0 16:14:29 -94.485570 1.305631
BFGS: 1 16:14:29 -94.756183 1.267855
BFGS: 2 16:14:29 -95.336913 1.185939
BFGS: 3 16:14:29 -95.877742 1.159621
BFGS: 4 16:14:29 -96.493919 1.683406
BFGS: 5 16:14:29 -97.225918 2.314954
BFGS: 6 16:14:29 -98.105876 2.879396
BFGS: 7 16:14:29 -99.098020 3.195661
BFGS: 8 16:14:30 -100.108119 3.102564
BFGS: 9 16:14:30 -101.007167 2.498655
BFGS: 10 16:14:30 -101.665783 1.392317
BFGS: 11 16:14:30 -101.924049 0.512686
BFGS: 12 16:14:31 -101.933453 0.486756
BFGS: 13 16:14:31 -101.949557 0.435163
BFGS: 14 16:14:31 -101.956053 0.411720
BFGS: 15 16:14:31 -101.971672 0.356277
BFGS: 16 16:14:31 -101.986586 0.303183
BFGS: 17 16:14:31 -102.000871 0.252179
BFGS: 18 16:14:31 -102.013855 0.203106
BFGS: 19 16:14:31 -102.024750 0.155838
BFGS: 20 16:14:32 -102.032912 0.120381
BFGS: 21 16:14:32 -102.037983 0.138020
BFGS: 22 16:14:32 -102.040063 0.146256
BFGS: 23 16:14:32 -102.041357 0.143950
BFGS: 24 16:14:32 -102.045760 0.123129
BFGS: 25 16:14:33 -102.050688 0.099199
BFGS: 26 16:14:33 -102.056802 0.104794
BFGS: 27 16:14:33 -102.061631 0.086622
BFGS: 28 16:14:33 -102.064982 0.059399
BFGS: 29 16:14:33 -102.066589 0.034908
BFGS: 30 16:14:34 -102.067053 0.015624
BFGS: 31 16:14:34 -102.067128 0.004500
BFGS: 32 16:14:34 -102.067136 0.000873
BFGS: 33 16:14:34 -102.067136 0.000354
BFGS: 34 16:14:34 -102.067136 0.000068
BFGS: 35 16:14:34 -102.067136 0.000011
BFGS: 36 16:14:34 -102.067136 0.000001
BFGS: 37 16:14:34 -102.067136 0.000000
BFGS: 38 16:14:35 -102.067136 0.000000
BFGS: 39 16:14:35 -102.067136 0.000000
Minimization converged after 39 steps.
Maximum force component: 1.1395097995824244e-09 eV/Angstrom
Maximum stress component: 2.3579207828516414e-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']
basis = [[4.73298215e-32 9.57938605e-32 1.94281343e-01]
[6.66666667e-01 3.33333333e-01 5.27614676e-01]
[3.33333333e-01 6.66666667e-01 8.60948009e-01]
[1.00000000e+00 1.00000000e+00 8.05718657e-01]
[6.66666667e-01 3.33333333e-01 1.39051991e-01]
[3.33333333e-01 6.66666667e-01 4.72385324e-01]
[7.31427114e-01 7.68572886e-01 2.68572886e-01]
[2.31427114e-01 9.62854228e-01 2.68572886e-01]
[3.71457716e-02 2.68572886e-01 2.68572886e-01]
[3.98093781e-01 1.01906219e-01 6.01906219e-01]
[8.98093781e-01 2.96187562e-01 6.01906219e-01]
[7.03812438e-01 6.01906219e-01 6.01906219e-01]
[6.47604475e-02 4.35239552e-01 9.35239552e-01]
[5.64760448e-01 6.29520895e-01 9.35239552e-01]
[3.70479105e-01 9.35239552e-01 9.35239552e-01]
[2.68572886e-01 2.31427114e-01 7.31427114e-01]
[7.68572886e-01 3.71457716e-02 7.31427114e-01]
[9.62854228e-01 7.31427114e-01 7.31427114e-01]
[9.35239552e-01 5.64760448e-01 6.47604475e-02]
[4.35239552e-01 3.70479105e-01 6.47604475e-02]
[6.29520895e-01 6.47604475e-02 6.47604475e-02]
[6.01906219e-01 8.98093781e-01 3.98093781e-01]
[1.01906219e-01 7.03812438e-01 3.98093781e-01]
[2.96187562e-01 3.98093781e-01 3.98093781e-01]]
cellpar = Cell([[9.508940415638353, -3.159450151932349e-15, 4.801923996640123e-17], [-4.754470207819174, 8.234983963015369, 4.6364671388252e-17], [2.833018054719568e-17, 4.7978797791205335e-15, 5.823013003504554]])
forces = [[ 5.38651318e-28 9.11527759e-26 1.10629262e-10]
[ 5.38234583e-28 9.11527759e-26 1.10629262e-10]
[ 5.38442951e-28 9.11527759e-26 1.10629262e-10]
[-5.37844301e-28 -9.11530910e-26 -1.10629262e-10]
[-5.38234583e-28 -9.11531368e-26 -1.10629262e-10]
[-5.37817848e-28 -9.11531368e-26 -1.10629262e-10]
[-1.05593153e-09 4.50092539e-10 -3.27686091e-10]
[ 1.38174192e-10 -1.13950980e-09 -3.27686091e-10]
[ 9.17757338e-10 6.89417260e-10 -3.27686091e-10]
[-1.05593153e-09 4.50092539e-10 -3.27686091e-10]
[ 1.38174192e-10 -1.13950980e-09 -3.27686091e-10]
[ 9.17757338e-10 6.89417260e-10 -3.27686091e-10]
[-1.05593153e-09 4.50092539e-10 -3.27686091e-10]
[ 1.38174192e-10 -1.13950980e-09 -3.27686091e-10]
[ 9.17757338e-10 6.89417260e-10 -3.27686091e-10]
[ 1.05593153e-09 -4.50092539e-10 3.27686091e-10]
[-1.38174192e-10 1.13950980e-09 3.27686091e-10]
[-9.17757338e-10 -6.89417260e-10 3.27686091e-10]
[ 1.05593153e-09 -4.50092539e-10 3.27686091e-10]
[-1.38174192e-10 1.13950980e-09 3.27686091e-10]
[-9.17757338e-10 -6.89417260e-10 3.27686091e-10]
[ 1.05593153e-09 -4.50092539e-10 3.27686091e-10]
[-1.38174192e-10 1.13950980e-09 3.27686091e-10]
[-9.17757338e-10 -6.89417260e-10 3.27686091e-10]]
stress = [ 8.45068706e-12 8.45068706e-12 2.35792078e-11 5.29505169e-27
4.15591303e-27 -2.51939450e-27]
energy per atom = -4.252797354040342
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.