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:
SNAP_ZuoChenLi_2019_Si__MO_869330304805_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 14:46:25 -367.954789 0.187350
BFGS: 1 14:46:25 -367.969616 0.178220
BFGS: 2 14:46:25 -368.007296 0.144869
BFGS: 3 14:46:25 -368.009691 0.140375
BFGS: 4 14:46:25 -368.018072 0.122563
BFGS: 5 14:46:25 -368.019841 0.118590
BFGS: 6 14:46:26 -368.026054 0.101897
BFGS: 7 14:46:26 -368.032720 0.080014
BFGS: 8 14:46:26 -368.040225 0.089720
BFGS: 9 14:46:26 -368.044480 0.073110
BFGS: 10 14:46:26 -368.046947 0.050500
BFGS: 11 14:46:26 -368.048916 0.053816
BFGS: 12 14:46:26 -368.050636 0.046616
BFGS: 13 14:46:26 -368.051661 0.032178
BFGS: 14 14:46:26 -368.052249 0.026567
BFGS: 15 14:46:26 -368.052700 0.024550
BFGS: 16 14:46:26 -368.053041 0.016659
BFGS: 17 14:46:27 -368.053215 0.012196
BFGS: 18 14:46:27 -368.053297 0.009539
BFGS: 19 14:46:27 -368.053350 0.007628
BFGS: 20 14:46:27 -368.053382 0.003957
BFGS: 21 14:46:27 -368.053392 0.002035
BFGS: 22 14:46:27 -368.053394 0.001346
BFGS: 23 14:46:27 -368.053395 0.000891
BFGS: 24 14:46:27 -368.053396 0.000658
BFGS: 25 14:46:27 -368.053397 0.000613
BFGS: 26 14:46:27 -368.053397 0.000443
BFGS: 27 14:46:27 -368.053397 0.000473
BFGS: 28 14:46:28 -368.053397 0.000492
BFGS: 29 14:46:28 -368.053397 0.000488
BFGS: 30 14:46:28 -368.053397 0.000477
BFGS: 31 14:46:28 -368.053397 0.000459
BFGS: 32 14:46:28 -368.053397 0.000426
BFGS: 33 14:46:28 -368.053397 0.000367
BFGS: 34 14:46:28 -368.053397 0.000507
BFGS: 35 14:46:28 -368.053398 0.000616
BFGS: 36 14:46:28 -368.053398 0.000589
BFGS: 37 14:46:28 -368.053398 0.000444
BFGS: 38 14:46:28 -368.053398 0.000298
BFGS: 39 14:46:28 -368.053398 0.000225
BFGS: 40 14:46:29 -368.053398 0.000143
BFGS: 41 14:46:29 -368.053398 0.000069
BFGS: 42 14:46:29 -368.053398 0.000034
BFGS: 43 14:46:29 -368.053398 0.000013
BFGS: 44 14:46:29 -368.053398 0.000003
BFGS: 45 14:46:29 -368.053398 0.000001
BFGS: 46 14:46:29 -368.053398 0.000001
BFGS: 47 14:46:29 -368.053398 0.000001
BFGS: 48 14:46:29 -368.053398 0.000000
BFGS: 49 14:46:29 -368.053398 0.000000
BFGS: 50 14:46:29 -368.053398 0.000000
BFGS: 51 14:46:29 -368.053398 0.000000
BFGS: 52 14:46:30 -368.053398 0.000000
BFGS: 53 14:46:30 -368.053398 0.000000
BFGS: 54 14:46:30 -368.053398 0.000000
Minimization converged after 54 steps.
Maximum force component: 7.948715912472343e-09 eV/Angstrom
Maximum stress component: 3.009741405395648e-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 = [[0.00000000e+00 2.79270210e-35 3.18749277e-01]
[0.00000000e+00 0.00000000e+00 8.18749277e-01]
[1.45555394e-35 0.00000000e+00 6.81250723e-01]
[0.00000000e+00 1.38642536e-35 1.81250723e-01]
[3.33333333e-01 6.66666667e-01 3.19493128e-01]
[6.66666667e-01 3.33333333e-01 8.19493128e-01]
[6.66666667e-01 3.33333333e-01 6.80506872e-01]
[3.33333333e-01 6.66666667e-01 1.80506872e-01]
[5.33771475e-01 6.75429497e-02 2.50000000e-01]
[9.32457050e-01 4.66228525e-01 2.50000000e-01]
[5.33771475e-01 4.66228525e-01 2.50000000e-01]
[4.66228525e-01 9.32457050e-01 7.50000000e-01]
[6.75429497e-02 5.33771475e-01 7.50000000e-01]
[4.66228525e-01 5.33771475e-01 7.50000000e-01]
[7.96547983e-01 5.93095966e-01 2.50000000e-01]
[4.06904034e-01 2.03452017e-01 2.50000000e-01]
[7.96547983e-01 2.03452017e-01 2.50000000e-01]
[2.03452017e-01 4.06904034e-01 7.50000000e-01]
[5.93095966e-01 7.96547983e-01 7.50000000e-01]
[2.03452017e-01 7.96547983e-01 7.50000000e-01]
[5.42191393e-01 8.43827866e-02 6.35000724e-01]
[9.15617213e-01 4.57808607e-01 6.35000724e-01]
[5.42191393e-01 4.57808607e-01 6.35000724e-01]
[4.57808607e-01 9.15617213e-01 1.35000724e-01]
[8.43827866e-02 5.42191393e-01 1.35000724e-01]
[4.57808607e-01 5.42191393e-01 1.35000724e-01]
[8.43827866e-02 5.42191393e-01 3.64999276e-01]
[4.57808607e-01 9.15617213e-01 3.64999276e-01]
[4.57808607e-01 5.42191393e-01 3.64999276e-01]
[9.15617213e-01 4.57808607e-01 8.64999276e-01]
[5.42191393e-01 8.43827866e-02 8.64999276e-01]
[5.42191393e-01 4.57808607e-01 8.64999276e-01]
[8.75833622e-01 7.51667245e-01 1.38724963e-01]
[2.48332755e-01 1.24166378e-01 1.38724963e-01]
[8.75833622e-01 1.24166378e-01 1.38724963e-01]
[1.24166378e-01 2.48332755e-01 6.38724963e-01]
[7.51667245e-01 8.75833622e-01 6.38724963e-01]
[1.24166378e-01 8.75833622e-01 6.38724963e-01]
[7.51667245e-01 8.75833622e-01 8.61275037e-01]
[1.24166378e-01 2.48332755e-01 8.61275037e-01]
[1.24166378e-01 8.75833622e-01 8.61275037e-01]
[2.48332755e-01 1.24166378e-01 3.61275037e-01]
[8.75833622e-01 7.51667245e-01 3.61275037e-01]
[8.75833622e-01 1.24166378e-01 3.61275037e-01]
[2.80375560e-01 9.49269715e-01 6.43470399e-02]
[5.07302855e-02 3.31105845e-01 6.43470399e-02]
[6.68894155e-01 7.19624440e-01 6.43470399e-02]
[7.19624440e-01 5.07302855e-02 5.64347040e-01]
[9.49269715e-01 6.68894155e-01 5.64347040e-01]
[3.31105845e-01 2.80375560e-01 5.64347040e-01]
[9.49269715e-01 2.80375560e-01 9.35652960e-01]
[3.31105845e-01 5.07302855e-02 9.35652960e-01]
[7.19624440e-01 6.68894155e-01 9.35652960e-01]
[5.07302855e-02 7.19624440e-01 4.35652960e-01]
[6.68894155e-01 9.49269715e-01 4.35652960e-01]
[2.80375560e-01 3.31105845e-01 4.35652960e-01]
[7.19624440e-01 5.07302855e-02 9.35652960e-01]
[9.49269715e-01 6.68894155e-01 9.35652960e-01]
[3.31105845e-01 2.80375560e-01 9.35652960e-01]
[2.80375560e-01 9.49269715e-01 4.35652960e-01]
[5.07302855e-02 3.31105845e-01 4.35652960e-01]
[6.68894155e-01 7.19624440e-01 4.35652960e-01]
[5.07302855e-02 7.19624440e-01 6.43470399e-02]
[6.68894155e-01 9.49269715e-01 6.43470399e-02]
[2.80375560e-01 3.31105845e-01 6.43470399e-02]
[9.49269715e-01 2.80375560e-01 5.64347040e-01]
[3.31105845e-01 5.07302855e-02 5.64347040e-01]
[7.19624440e-01 6.68894155e-01 5.64347040e-01]]
cellpar = Cell([[10.447861327745407, -3.2692684589084604e-18, -2.4779975668695174e-38], [-5.223930663872704, 9.048113325044545, 7.855014802872286e-38], [-6.514419684543209e-37, -1.3314729547852715e-36, 17.092439059992856]])
forces = [[-3.43412889e-31 2.77622073e-46 -3.56252196e-09]
[ 5.15119334e-31 -2.97404286e-31 -3.56252196e-09]
[ 7.72679001e-31 -1.48702143e-31 3.56252196e-09]
[ 1.71706445e-31 -2.97404286e-31 3.56252196e-09]
[-5.15119334e-31 2.97404286e-31 -7.94871591e-09]
[ 1.00877536e-30 -1.37549482e-30 -7.94871591e-09]
[ 7.72679001e-31 -2.97404286e-31 7.94871591e-09]
[-1.03023867e-30 5.94808572e-31 7.94871591e-09]
[-9.93954404e-28 -7.63594068e-11 -5.58342983e-49]
[ 6.61291861e-11 3.81797034e-11 1.22327945e-49]
[-6.61291861e-11 3.81797034e-11 4.36015038e-49]
[ 9.93954404e-28 7.63594068e-11 -1.93123863e-31]
[-6.61291861e-11 -3.81797034e-11 1.58010433e-31]
[ 6.61291861e-11 -3.81797034e-11 2.19458935e-31]
[-3.90588455e-27 -3.30747421e-10 -2.41843814e-48]
[ 2.86435668e-10 1.65373710e-10 5.29858128e-49]
[-2.86435668e-10 1.65373710e-10 1.88858001e-48]
[ 3.90588455e-27 3.30747421e-10 -3.51134296e-32]
[-2.86435668e-10 -1.65373710e-10 3.51134296e-32]
[ 2.86435668e-10 -1.65373710e-10 -7.02268591e-32]
[-2.22448823e-25 -1.21801386e-09 -7.05965806e-10]
[ 1.05483095e-09 6.09006931e-10 -7.05965806e-10]
[-1.05483095e-09 6.09006931e-10 -7.05965806e-10]
[ 3.57484266e-25 1.21801386e-09 -7.05965806e-10]
[-1.05483095e-09 -6.09006931e-10 -7.05965806e-10]
[ 1.05483095e-09 -6.09006931e-10 -7.05965806e-10]
[-1.05483095e-09 -6.09006931e-10 7.05965806e-10]
[ 1.19051247e-25 1.21801386e-09 7.05965806e-10]
[ 1.05483095e-09 -6.09006931e-10 7.05965806e-10]
[ 1.05483095e-09 6.09006931e-10 7.05965806e-10]
[-2.54086690e-25 -1.21801386e-09 7.05965806e-10]
[-1.05483095e-09 6.09006931e-10 7.05965806e-10]
[ 1.91577496e-27 -2.10067586e-11 -3.09414057e-10]
[ 1.81923866e-11 1.05033793e-11 -3.09414057e-10]
[-1.81923866e-11 1.05033793e-11 -3.09414057e-10]
[-1.91577496e-27 2.10067586e-11 -3.09414057e-10]
[-1.81923866e-11 -1.05033793e-11 -3.09414057e-10]
[ 1.81923866e-11 -1.05033793e-11 -3.09414057e-10]
[-1.81923866e-11 -1.05033793e-11 3.09414057e-10]
[ 1.94153837e-28 2.10067586e-11 3.09414057e-10]
[ 1.81923866e-11 -1.05033793e-11 3.09414057e-10]
[ 1.81923866e-11 1.05033793e-11 3.09414057e-10]
[-1.94153837e-28 -2.10067586e-11 3.09414057e-10]
[-1.81923866e-11 1.05033793e-11 3.09414057e-10]
[ 3.57524418e-10 1.03550095e-09 -7.34144184e-10]
[-1.07553234e-09 -2.08125248e-10 -7.34144184e-10]
[ 7.18007922e-10 -8.27375704e-10 -7.34144184e-10]
[-3.57524418e-10 -1.03550095e-09 -7.34144184e-10]
[ 1.07553234e-09 2.08125248e-10 -7.34144184e-10]
[-7.18007922e-10 8.27375704e-10 -7.34144184e-10]
[ 7.18007922e-10 8.27375704e-10 7.34144184e-10]
[ 3.57524418e-10 -1.03550095e-09 7.34144184e-10]
[-1.07553234e-09 2.08125248e-10 7.34144184e-10]
[-7.18007922e-10 -8.27375704e-10 7.34144184e-10]
[-3.57524418e-10 1.03550095e-09 7.34144184e-10]
[ 1.07553234e-09 -2.08125248e-10 7.34144184e-10]
[-3.57524418e-10 -1.03550095e-09 7.34144184e-10]
[ 1.07553234e-09 2.08125248e-10 7.34144184e-10]
[-7.18007922e-10 8.27375704e-10 7.34144184e-10]
[ 3.57524418e-10 1.03550095e-09 7.34144184e-10]
[-1.07553234e-09 -2.08125248e-10 7.34144184e-10]
[ 7.18007922e-10 -8.27375704e-10 7.34144184e-10]
[-7.18007922e-10 -8.27375704e-10 -7.34144184e-10]
[-3.57524418e-10 1.03550095e-09 -7.34144184e-10]
[ 1.07553234e-09 -2.08125248e-10 -7.34144184e-10]
[ 7.18007922e-10 8.27375704e-10 -7.34144184e-10]
[ 3.57524418e-10 -1.03550095e-09 -7.34144184e-10]
[-1.07553234e-09 2.08125248e-10 -7.34144184e-10]]
stress = [-1.74072973e-11 -1.74072973e-11 3.00974141e-11 1.24246571e-47
4.25793746e-48 -8.62502653e-27]
energy per atom = -2.2493051327554916
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0