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:
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000
==== 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 09:47:21 -81.228307 1.157091
BFGS: 1 09:47:22 -81.329977 1.097882
BFGS: 2 09:47:22 -81.571639 0.899024
BFGS: 3 09:47:22 -81.689009 0.689732
BFGS: 4 09:47:22 -81.710722 0.585024
BFGS: 5 09:47:22 -81.732066 0.527947
BFGS: 6 09:47:22 -81.769632 0.451598
BFGS: 7 09:47:22 -81.795166 0.393592
BFGS: 8 09:47:22 -81.809929 0.344807
BFGS: 9 09:47:22 -81.821023 0.299739
BFGS: 10 09:47:23 -81.833303 0.255420
BFGS: 11 09:47:23 -81.847308 0.216773
BFGS: 12 09:47:23 -81.862169 0.195052
BFGS: 13 09:47:23 -81.876552 0.185037
BFGS: 14 09:47:23 -81.889206 0.300431
BFGS: 15 09:47:23 -81.900266 0.425385
BFGS: 16 09:47:23 -81.912905 0.573385
BFGS: 17 09:47:23 -81.928440 0.705910
BFGS: 18 09:47:23 -81.945535 0.831990
BFGS: 19 09:47:24 -81.978336 0.980448
BFGS: 20 09:47:24 -82.048323 1.160110
BFGS: 21 09:47:24 -82.180570 1.370050
BFGS: 22 09:47:24 -82.411606 1.675950
BFGS: 23 09:47:24 -82.759819 2.048411
BFGS: 24 09:47:24 -83.178438 2.367248
BFGS: 25 09:47:24 -83.607180 2.588318
BFGS: 26 09:47:24 -83.993880 2.705854
BFGS: 27 09:47:24 -84.284245 2.737138
BFGS: 28 09:47:25 -84.498948 2.725687
BFGS: 29 09:47:25 -84.684043 2.694166
BFGS: 30 09:47:25 -84.859739 2.649962
BFGS: 31 09:47:25 -85.035924 2.595681
BFGS: 32 09:47:25 -85.218516 2.531535
BFGS: 33 09:47:25 -85.409951 2.456788
BFGS: 34 09:47:25 -85.596513 2.376685
BFGS: 35 09:47:25 -85.779738 2.290592
BFGS: 36 09:47:25 -85.960316 2.197624
BFGS: 37 09:47:26 -86.138391 2.096909
BFGS: 38 09:47:26 -86.313759 1.987733
BFGS: 39 09:47:26 -86.485997 1.869634
BFGS: 40 09:47:26 -86.654552 1.742464
BFGS: 41 09:47:26 -86.818808 1.606416
BFGS: 42 09:47:26 -86.978125 1.462039
BFGS: 43 09:47:26 -87.131868 1.362735
BFGS: 44 09:47:26 -87.279408 1.260615
BFGS: 45 09:47:26 -87.420107 1.154210
BFGS: 46 09:47:26 -87.553273 1.044490
BFGS: 47 09:47:27 -87.678081 0.932380
BFGS: 48 09:47:27 -87.793446 0.818565
BFGS: 49 09:47:27 -87.897847 0.703209
BFGS: 50 09:47:27 -87.989080 0.585563
BFGS: 51 09:47:27 -88.060387 0.470207
BFGS: 52 09:47:27 -88.108024 0.361635
BFGS: 53 09:47:27 -88.134787 0.253897
BFGS: 54 09:47:27 -88.142632 0.224685
BFGS: 55 09:47:27 -88.143948 0.195849
BFGS: 56 09:47:27 -88.148007 0.058699
BFGS: 57 09:47:28 -88.148238 0.043739
BFGS: 58 09:47:28 -88.148495 0.011448
BFGS: 59 09:47:28 -88.148526 0.003758
BFGS: 60 09:47:28 -88.148530 0.000430
BFGS: 61 09:47:28 -88.148530 0.000037
BFGS: 62 09:47:28 -88.148530 0.000008
BFGS: 63 09:47:28 -88.148530 0.000000
BFGS: 64 09:47:29 -88.148530 0.000000
Minimization converged after 64 steps.
Maximum force component: 7.134055334326321e-09 eV/Angstrom
Maximum stress component: 5.853839013525296e-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 = [[0.00000000e+00 2.50000000e-01 2.59810600e-33]
[1.53548950e-37 7.50000000e-01 7.50563957e-33]
[0.00000000e+00 7.50000000e-01 5.00000000e-01]
[0.00000000e+00 2.50000000e-01 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 5.00000000e-01]
[5.00000000e-01 7.50000000e-01 5.00000000e-01]
[5.00000000e-01 7.50000000e-01 2.88678445e-33]
[5.00000000e-01 2.50000000e-01 2.30942756e-33]
[2.50000000e-01 1.00000000e+00 0.00000000e+00]
[7.50000000e-01 1.00000000e+00 1.75442532e-36]
[2.50000000e-01 5.00000000e-01 5.00000000e-01]
[7.50000000e-01 5.00000000e-01 5.00000000e-01]
[7.50000000e-01 1.00000000e+00 5.00000000e-01]
[2.50000000e-01 1.00000000e+00 5.00000000e-01]
[7.50000000e-01 5.00000000e-01 5.77356890e-34]
[2.50000000e-01 5.00000000e-01 5.77356890e-34]]
cellpar = Cell([[4.858502242409142, -4.250738686618473e-53, 7.393201803384465e-37], [1.2806445877887286e-53, 8.415172732165285, -3.545819187698228e-17], [-3.253482472494961e-38, -1.8550782250181992e-17, 5.337232419696833]])
forces = [[-4.11713938e-32 -7.13405533e-09 3.00600726e-26]
[ 1.08568055e-62 7.13405533e-09 -3.00600726e-26]
[-5.98856637e-32 -7.13405533e-09 3.00600726e-26]
[ 1.08568055e-62 7.13405533e-09 -3.00600726e-26]
[-5.98856637e-32 -7.13405533e-09 3.00600726e-26]
[ 1.08568055e-62 7.13405533e-09 -3.00600726e-26]
[-5.98856637e-32 -7.13405533e-09 3.00600726e-26]
[ 1.08568055e-62 7.13405533e-09 -3.00600726e-26]
[-2.84173770e-10 2.48625683e-63 -4.32428334e-47]
[ 2.84173770e-10 -2.48625683e-63 4.32428334e-47]
[-2.84173770e-10 2.48625683e-63 -4.32428334e-47]
[ 2.84173770e-10 -2.48625683e-63 4.32428334e-47]
[-2.84173770e-10 2.48625683e-63 -4.32428334e-47]
[ 2.84173770e-10 -2.48625683e-63 4.32428334e-47]
[-2.84173770e-10 2.48625683e-63 -4.32428334e-47]
[ 2.84173770e-10 -2.48625683e-63 4.32428334e-47]]
stress = [ 2.71765635e-010 -1.12503656e-011 -5.85383901e-010 -5.95436084e-102
5.96289820e-048 -4.64943931e-064]
energy per atom = -2.3483259964611713
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_hP1_191_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.