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:
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000
==== 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 15:16:58 -101.150976 2.173318
BFGS: 1 15:16:58 -101.738895 1.746708
BFGS: 2 15:16:58 -102.420454 1.274693
BFGS: 3 15:16:58 -102.877790 1.012523
BFGS: 4 15:16:58 -103.209981 0.889932
BFGS: 5 15:16:58 -103.484140 0.828535
BFGS: 6 15:16:58 -103.728427 0.748374
BFGS: 7 15:16:58 -103.941000 0.589906
BFGS: 8 15:16:58 -104.106127 0.663810
BFGS: 9 15:16:58 -104.233162 0.665224
BFGS: 10 15:16:58 -104.385382 0.525068
BFGS: 11 15:16:58 -104.580503 0.261681
BFGS: 12 15:16:58 -104.603256 0.187986
BFGS: 13 15:16:58 -104.611175 0.178277
BFGS: 14 15:16:58 -104.693503 0.127819
BFGS: 15 15:16:58 -104.742180 0.154387
BFGS: 16 15:16:58 -104.760519 0.159376
BFGS: 17 15:16:58 -104.768647 0.140666
BFGS: 18 15:16:58 -104.779825 0.129751
BFGS: 19 15:16:58 -104.781824 0.124140
BFGS: 20 15:16:58 -104.783456 0.106788
BFGS: 21 15:16:58 -104.786049 0.070155
BFGS: 22 15:16:58 -104.789153 0.047319
BFGS: 23 15:16:58 -104.790977 0.021103
BFGS: 24 15:16:58 -104.791356 0.017600
BFGS: 25 15:16:58 -104.791384 0.013332
BFGS: 26 15:16:58 -104.791388 0.012074
BFGS: 27 15:16:58 -104.791400 0.009547
BFGS: 28 15:16:58 -104.791428 0.009914
BFGS: 29 15:16:58 -104.791505 0.014668
BFGS: 30 15:16:58 -104.791699 0.021957
BFGS: 31 15:16:58 -104.792135 0.031312
BFGS: 32 15:16:58 -104.792627 0.036473
BFGS: 33 15:16:58 -104.793169 0.039027
BFGS: 34 15:16:58 -104.793758 0.039713
BFGS: 35 15:16:58 -104.794366 0.038852
BFGS: 36 15:16:58 -104.794962 0.036579
BFGS: 37 15:16:58 -104.795543 0.033035
BFGS: 38 15:16:58 -104.796074 0.028717
BFGS: 39 15:16:58 -104.796523 0.022454
BFGS: 40 15:16:59 -104.796840 0.013328
BFGS: 41 15:16:59 -104.796933 0.003681
BFGS: 42 15:16:59 -104.796941 0.001692
BFGS: 43 15:16:59 -104.796944 0.000109
BFGS: 44 15:16:59 -104.796944 0.000026
BFGS: 45 15:16:59 -104.796944 0.000004
BFGS: 46 15:16:59 -104.796944 0.000000
BFGS: 47 15:16:59 -104.796944 0.000000
BFGS: 48 15:16:59 -104.796944 0.000000
Minimization converged after 48 steps.
Maximum force component: 1.7706502303591307e-10 eV/Angstrom
Maximum stress component: 1.6379883910004284e-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 = [[0. 0. 0.20291784]
[0.66666667 0.33333333 0.53625118]
[0.33333333 0.66666667 0.86958451]
[1. 1. 0.79708216]
[0.66666667 0.33333333 0.13041549]
[0.33333333 0.66666667 0.46374882]
[0.73430595 0.76569405 0.26569405]
[0.23430595 0.9686119 0.26569405]
[0.0313881 0.26569405 0.26569405]
[0.40097261 0.09902739 0.59902739]
[0.90097261 0.30194523 0.59902739]
[0.69805477 0.59902739 0.59902739]
[0.06763928 0.43236072 0.93236072]
[0.56763928 0.63527856 0.93236072]
[0.36472144 0.93236072 0.93236072]
[0.26569405 0.23430595 0.73430595]
[0.76569405 0.0313881 0.73430595]
[0.9686119 0.73430595 0.73430595]
[0.93236072 0.56763928 0.06763928]
[0.43236072 0.36472144 0.06763928]
[0.63527856 0.06763928 0.06763928]
[0.59902739 0.90097261 0.40097261]
[0.09902739 0.69805477 0.40097261]
[0.30194523 0.40097261 0.40097261]]
cellpar = Cell([[9.517777392667103, 1.8459874504921164e-12, 4.949240334765857e-17], [-4.7588886963351476, 8.242637009614008, 4.291846619939577e-17], [2.9167723809053565e-17, 4.800519680477314e-15, 5.8284245248345155]])
forces = [[ 6.01631328e-29 9.81187632e-27 1.19126667e-11]
[ 6.02413432e-29 9.81183117e-27 1.19126667e-11]
[ 6.00327820e-29 9.81174086e-27 1.19126667e-11]
[-6.02413432e-29 -9.81137962e-27 -1.19126667e-11]
[-6.05020447e-29 -9.81146993e-27 -1.19126667e-11]
[-6.06584656e-29 -9.81137962e-27 -1.19126667e-11]
[ 1.29192056e-10 -1.29868009e-10 2.90100178e-11]
[ 4.78729674e-11 1.76817607e-10 2.90100178e-11]
[-1.77065023e-10 -4.69495974e-11 2.90100178e-11]
[ 1.29192056e-10 -1.29868009e-10 2.90100178e-11]
[ 4.78729674e-11 1.76817607e-10 2.90100178e-11]
[-1.77065023e-10 -4.69495974e-11 2.90100178e-11]
[ 1.29192056e-10 -1.29868009e-10 2.90100178e-11]
[ 4.78729674e-11 1.76817607e-10 2.90100178e-11]
[-1.77065023e-10 -4.69495974e-11 2.90100178e-11]
[-1.29192056e-10 1.29868009e-10 -2.90100178e-11]
[-4.78729674e-11 -1.76817607e-10 -2.90100178e-11]
[ 1.77065023e-10 4.69495974e-11 -2.90100178e-11]
[-1.29192056e-10 1.29868009e-10 -2.90100178e-11]
[-4.78729674e-11 -1.76817607e-10 -2.90100178e-11]
[ 1.77065023e-10 4.69495974e-11 -2.90100178e-11]
[-1.29192056e-10 1.29868009e-10 -2.90100178e-11]
[-4.78729674e-11 -1.76817607e-10 -2.90100178e-11]
[ 1.77065023e-10 4.69495974e-11 -2.90100178e-11]]
stress = [-1.63798839e-11 -1.63798839e-11 -9.03097199e-12 8.79471112e-27
-1.52363427e-27 -1.39306579e-27]
energy per atom = -4.366539323855328
===============================================
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.