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:
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_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 16:32:54 -311.811212 0.299603
BFGS: 1 16:32:54 -311.816889 0.297276
BFGS: 2 16:32:54 -311.857193 0.269422
BFGS: 3 16:32:54 -311.875689 0.254536
BFGS: 4 16:32:54 -311.898970 0.260021
BFGS: 5 16:32:54 -311.923253 0.208296
BFGS: 6 16:32:54 -311.947194 0.196002
BFGS: 7 16:32:54 -311.968949 0.166470
BFGS: 8 16:32:54 -311.987770 0.123746
BFGS: 9 16:32:54 -312.004608 0.148855
BFGS: 10 16:32:54 -312.021344 0.198951
BFGS: 11 16:32:54 -312.039169 0.213075
BFGS: 12 16:32:54 -312.057633 0.181647
BFGS: 13 16:32:54 -312.072733 0.078831
BFGS: 14 16:32:54 -312.076351 0.063133
BFGS: 15 16:32:54 -312.077854 0.039008
BFGS: 16 16:32:55 -312.078231 0.024780
BFGS: 17 16:32:55 -312.078552 0.012792
BFGS: 18 16:32:55 -312.078678 0.010448
BFGS: 19 16:32:55 -312.078732 0.006551
BFGS: 20 16:32:55 -312.078757 0.004578
BFGS: 21 16:32:55 -312.078769 0.002745
BFGS: 22 16:32:55 -312.078773 0.001941
BFGS: 23 16:32:55 -312.078774 0.001647
BFGS: 24 16:32:55 -312.078775 0.001040
BFGS: 25 16:32:55 -312.078775 0.000970
BFGS: 26 16:32:55 -312.078775 0.000941
BFGS: 27 16:32:55 -312.078776 0.000944
BFGS: 28 16:32:55 -312.078776 0.000965
BFGS: 29 16:32:55 -312.078776 0.000989
BFGS: 30 16:32:56 -312.078776 0.001004
BFGS: 31 16:32:56 -312.078776 0.000990
BFGS: 32 16:32:56 -312.078777 0.001441
BFGS: 33 16:32:56 -312.078777 0.001901
BFGS: 34 16:32:56 -312.078779 0.001799
BFGS: 35 16:32:56 -312.078779 0.000992
BFGS: 36 16:32:56 -312.078780 0.000551
BFGS: 37 16:32:56 -312.078780 0.000437
BFGS: 38 16:32:57 -312.078780 0.000346
BFGS: 39 16:32:57 -312.078780 0.000259
BFGS: 40 16:32:57 -312.078780 0.000198
BFGS: 41 16:32:57 -312.078780 0.000088
BFGS: 42 16:32:57 -312.078780 0.000024
BFGS: 43 16:32:57 -312.078780 0.000010
BFGS: 44 16:32:57 -312.078780 0.000003
BFGS: 45 16:32:57 -312.078780 0.000001
BFGS: 46 16:32:57 -312.078780 0.000000
BFGS: 47 16:32:57 -312.078780 0.000000
BFGS: 48 16:32:57 -312.078780 0.000000
BFGS: 49 16:32:57 -312.078780 0.000000
BFGS: 50 16:32:57 -312.078780 0.000000
BFGS: 51 16:32:58 -312.078780 0.000000
BFGS: 52 16:32:58 -312.078780 0.000000
BFGS: 53 16:32:58 -312.078780 0.000000
BFGS: 54 16:32:58 -312.078780 0.000000
Minimization converged after 54 steps.
Maximum force component: 7.552437418512083e-09 eV/Angstrom
Maximum stress component: 9.378893490831278e-12 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 3.55490837e-35 3.18412492e-01]
[1.08758775e-35 4.97590191e-35 8.18412492e-01]
[0.00000000e+00 0.00000000e+00 6.81587508e-01]
[0.00000000e+00 2.94573511e-35 1.81587508e-01]
[3.33333333e-01 6.66666667e-01 3.19643428e-01]
[6.66666667e-01 3.33333333e-01 8.19643428e-01]
[6.66666667e-01 3.33333333e-01 6.80356572e-01]
[3.33333333e-01 6.66666667e-01 1.80356572e-01]
[5.34531873e-01 6.90637467e-02 2.50000000e-01]
[9.30936253e-01 4.65468127e-01 2.50000000e-01]
[5.34531873e-01 4.65468127e-01 2.50000000e-01]
[4.65468127e-01 9.30936253e-01 7.50000000e-01]
[6.90637467e-02 5.34531873e-01 7.50000000e-01]
[4.65468127e-01 5.34531873e-01 7.50000000e-01]
[7.97196391e-01 5.94392781e-01 2.50000000e-01]
[4.05607219e-01 2.02803609e-01 2.50000000e-01]
[7.97196391e-01 2.02803609e-01 2.50000000e-01]
[2.02803609e-01 4.05607219e-01 7.50000000e-01]
[5.94392781e-01 7.97196391e-01 7.50000000e-01]
[2.02803609e-01 7.97196391e-01 7.50000000e-01]
[5.42226031e-01 8.44520613e-02 6.34723209e-01]
[9.15547939e-01 4.57773969e-01 6.34723209e-01]
[5.42226031e-01 4.57773969e-01 6.34723209e-01]
[4.57773969e-01 9.15547939e-01 1.34723209e-01]
[8.44520613e-02 5.42226031e-01 1.34723209e-01]
[4.57773969e-01 5.42226031e-01 1.34723209e-01]
[8.44520613e-02 5.42226031e-01 3.65276791e-01]
[4.57773969e-01 9.15547939e-01 3.65276791e-01]
[4.57773969e-01 5.42226031e-01 3.65276791e-01]
[9.15547939e-01 4.57773969e-01 8.65276791e-01]
[5.42226031e-01 8.44520613e-02 8.65276791e-01]
[5.42226031e-01 4.57773969e-01 8.65276791e-01]
[8.76252571e-01 7.52505141e-01 1.38849433e-01]
[2.47494859e-01 1.23747429e-01 1.38849433e-01]
[8.76252571e-01 1.23747429e-01 1.38849433e-01]
[1.23747429e-01 2.47494859e-01 6.38849433e-01]
[7.52505141e-01 8.76252571e-01 6.38849433e-01]
[1.23747429e-01 8.76252571e-01 6.38849433e-01]
[7.52505141e-01 8.76252571e-01 8.61150567e-01]
[1.23747429e-01 2.47494859e-01 8.61150567e-01]
[1.23747429e-01 8.76252571e-01 8.61150567e-01]
[2.47494859e-01 1.23747429e-01 3.61150567e-01]
[8.76252571e-01 7.52505141e-01 3.61150567e-01]
[8.76252571e-01 1.23747429e-01 3.61150567e-01]
[2.80546724e-01 9.50113391e-01 6.44893036e-02]
[4.98866086e-02 3.30433333e-01 6.44893036e-02]
[6.69566667e-01 7.19453276e-01 6.44893036e-02]
[7.19453276e-01 4.98866086e-02 5.64489304e-01]
[9.50113391e-01 6.69566667e-01 5.64489304e-01]
[3.30433333e-01 2.80546724e-01 5.64489304e-01]
[9.50113391e-01 2.80546724e-01 9.35510696e-01]
[3.30433333e-01 4.98866086e-02 9.35510696e-01]
[7.19453276e-01 6.69566667e-01 9.35510696e-01]
[4.98866086e-02 7.19453276e-01 4.35510696e-01]
[6.69566667e-01 9.50113391e-01 4.35510696e-01]
[2.80546724e-01 3.30433333e-01 4.35510696e-01]
[7.19453276e-01 4.98866086e-02 9.35510696e-01]
[9.50113391e-01 6.69566667e-01 9.35510696e-01]
[3.30433333e-01 2.80546724e-01 9.35510696e-01]
[2.80546724e-01 9.50113391e-01 4.35510696e-01]
[4.98866086e-02 3.30433333e-01 4.35510696e-01]
[6.69566667e-01 7.19453276e-01 4.35510696e-01]
[4.98866086e-02 7.19453276e-01 6.44893036e-02]
[6.69566667e-01 9.50113391e-01 6.44893036e-02]
[2.80546724e-01 3.30433333e-01 6.44893036e-02]
[9.50113391e-01 2.80546724e-01 5.64489304e-01]
[3.30433333e-01 4.98866086e-02 5.64489304e-01]
[7.19453276e-01 6.69566667e-01 5.64489304e-01]]
cellpar = Cell([[10.327670662814825, 6.356049070820598e-18, -2.4360096461294234e-37], [-5.163835331407412, 8.944025155916917, -1.7153683589929185e-37], [-4.747006416530206e-37, -3.5111694988411436e-36, 16.888508514801938]])
forces = [[-1.69731159e-31 2.93982991e-31 -7.55243742e-09]
[ 6.36491846e-31 -5.14470234e-31 -7.55243742e-09]
[ 9.22913177e-31 -4.22600549e-31 7.55243742e-09]
[-3.39462318e-31 -1.57038238e-45 7.55243742e-09]
[-6.78924636e-31 8.09593900e-46 -3.89610644e-09]
[-3.39462318e-31 8.09802818e-46 -3.89610644e-09]
[ 5.09193477e-31 -8.81948973e-31 3.89610644e-09]
[-3.39462318e-31 -8.10220655e-46 3.89610644e-09]
[ 3.10176728e-25 3.75356141e-09 -5.55111838e-31]
[-3.25067953e-09 -1.87678070e-09 5.55111838e-31]
[ 3.25067953e-09 -1.87678070e-09 -1.51216666e-47]
[ 1.03413578e-25 -3.75356141e-09 -5.07406915e-31]
[ 3.25067953e-09 1.87678070e-09 -1.49619988e-31]
[-3.25067953e-09 1.87678070e-09 -7.37257910e-32]
[-6.20642377e-26 -2.77833930e-09 6.93889798e-32]
[ 2.40611241e-09 1.38916965e-09 -6.93889798e-32]
[-2.40611241e-09 1.38916965e-09 1.11928688e-47]
[ 6.20642377e-26 2.77833930e-09 -9.11212328e-47]
[-2.40611241e-09 -1.38916965e-09 1.02314102e-46]
[ 2.40611241e-09 -1.38916965e-09 -1.11928688e-47]
[-4.61211409e-26 6.00894950e-10 -1.25114234e-09]
[-5.20390292e-10 -3.00447475e-10 -1.25114234e-09]
[ 5.20390292e-10 -3.00447475e-10 -1.25114234e-09]
[-2.06198665e-26 -6.00894950e-10 -1.25114234e-09]
[ 5.20390292e-10 3.00447475e-10 -1.25114234e-09]
[-5.20390292e-10 3.00447475e-10 -1.25114234e-09]
[ 5.20390292e-10 3.00447475e-10 1.25114234e-09]
[ 4.61211409e-26 -6.00894950e-10 1.25114234e-09]
[-5.20390292e-10 3.00447475e-10 1.25114234e-09]
[-5.20390292e-10 -3.00447475e-10 1.25114234e-09]
[ 5.57764743e-27 6.00894950e-10 1.25114234e-09]
[ 5.20390292e-10 -3.00447475e-10 1.25114234e-09]
[ 3.34177267e-26 1.20734867e-09 1.29823595e-09]
[-1.04559462e-09 -6.03674333e-10 1.29823595e-09]
[ 1.04559462e-09 -6.03674333e-10 1.29823595e-09]
[-3.33328847e-27 -1.20734867e-09 1.29823595e-09]
[ 1.04559462e-09 6.03674333e-10 1.29823595e-09]
[-1.04559462e-09 6.03674333e-10 1.29823595e-09]
[ 1.04559462e-09 6.03674333e-10 -1.29823595e-09]
[-1.36815303e-25 -1.20734867e-09 -1.29823595e-09]
[-1.04559462e-09 6.03674333e-10 -1.29823595e-09]
[-1.04559462e-09 -6.03674333e-10 -1.29823595e-09]
[ 3.33328847e-27 1.20734867e-09 -1.29823595e-09]
[ 1.04559462e-09 -6.03674333e-10 -1.29823595e-09]
[-2.42817563e-10 -3.36986480e-09 -1.60270969e-09]
[ 3.03979730e-09 1.47464622e-09 -1.60270969e-09]
[-2.79697974e-09 1.89521858e-09 -1.60270969e-09]
[ 2.42817563e-10 3.36986480e-09 -1.60270969e-09]
[-3.03979730e-09 -1.47464622e-09 -1.60270969e-09]
[ 2.79697974e-09 -1.89521858e-09 -1.60270969e-09]
[-2.79697974e-09 -1.89521858e-09 1.60270969e-09]
[-2.42817563e-10 3.36986480e-09 1.60270969e-09]
[ 3.03979730e-09 -1.47464622e-09 1.60270969e-09]
[ 2.79697974e-09 1.89521858e-09 1.60270969e-09]
[ 2.42817563e-10 -3.36986480e-09 1.60270969e-09]
[-3.03979730e-09 1.47464622e-09 1.60270969e-09]
[ 2.42817563e-10 3.36986480e-09 1.60270969e-09]
[-3.03979730e-09 -1.47464622e-09 1.60270969e-09]
[ 2.79697974e-09 -1.89521858e-09 1.60270969e-09]
[-2.42817563e-10 -3.36986480e-09 1.60270969e-09]
[ 3.03979730e-09 1.47464622e-09 1.60270969e-09]
[-2.79697974e-09 1.89521858e-09 1.60270969e-09]
[ 2.79697974e-09 1.89521858e-09 -1.60270969e-09]
[ 2.42817563e-10 -3.36986480e-09 -1.60270969e-09]
[-3.03979730e-09 1.47464622e-09 -1.60270969e-09]
[-2.79697974e-09 -1.89521858e-09 -1.60270969e-09]
[-2.42817563e-10 3.36986480e-09 -1.60270969e-09]
[ 3.03979730e-09 -1.47464622e-09 -1.60270969e-09]]
stress = [ 6.47911896e-12 6.47911896e-12 -9.37889349e-12 3.67238518e-48
8.72975726e-49 -3.80477418e-28]
energy per atom = -4.589393828398356
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0