element(s):
['Si']
AFLOW prototype label:
A_cP46_223_cik
Parameter names:
['a', 'x2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.227', '0.68367841', '0.30783925', '0.1171895']
model name:
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si']
representative atom coordinates = [[0.25 0. 0.5 ]
[0.68367841 0.68367841 0.68367841]
[0. 0.30783925 0.1171895 ]]
spacegroup = 223
cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]]
=========================================
Step Time Energy fmax
BFGS: 0 16:39:15 -156.587643 1.583403
BFGS: 1 16:39:15 -156.763276 1.566619
BFGS: 2 16:39:15 -157.085160 1.529943
BFGS: 3 16:39:15 -157.350799 1.493572
BFGS: 4 16:39:15 -157.579544 1.457684
BFGS: 5 16:39:15 -157.783806 1.422340
BFGS: 6 16:39:15 -157.971693 1.387538
BFGS: 7 16:39:15 -158.148547 1.353244
BFGS: 8 16:39:15 -158.317900 1.319410
BFGS: 9 16:39:15 -158.482083 1.285982
BFGS: 10 16:39:15 -158.642638 1.252910
BFGS: 11 16:39:15 -158.800572 1.220148
BFGS: 12 16:39:15 -158.956535 1.187651
BFGS: 13 16:39:15 -159.110933 1.155384
BFGS: 14 16:39:16 -159.263999 1.123311
BFGS: 15 16:39:16 -159.415848 1.091404
BFGS: 16 16:39:16 -159.566508 1.059634
BFGS: 17 16:39:16 -159.715941 1.027979
BFGS: 18 16:39:16 -159.864065 0.996416
BFGS: 19 16:39:16 -160.010758 0.964924
BFGS: 20 16:39:16 -160.155874 0.933486
BFGS: 21 16:39:16 -160.299241 0.902083
BFGS: 22 16:39:16 -160.440672 0.870701
BFGS: 23 16:39:16 -160.579968 0.839322
BFGS: 24 16:39:16 -160.716916 0.807934
BFGS: 25 16:39:16 -160.851299 0.776522
BFGS: 26 16:39:16 -160.982892 0.745074
BFGS: 27 16:39:16 -161.111468 0.713576
BFGS: 28 16:39:16 -161.236797 0.682017
BFGS: 29 16:39:16 -161.358649 0.650386
BFGS: 30 16:39:16 -161.476792 0.618673
BFGS: 31 16:39:16 -161.590997 0.586865
BFGS: 32 16:39:17 -161.701038 0.554955
BFGS: 33 16:39:17 -161.806689 0.522933
BFGS: 34 16:39:17 -161.907727 0.490790
BFGS: 35 16:39:17 -162.003934 0.463653
BFGS: 36 16:39:17 -162.095092 0.440921
BFGS: 37 16:39:17 -162.180988 0.416946
BFGS: 38 16:39:17 -162.261409 0.391747
BFGS: 39 16:39:17 -162.336145 0.365334
BFGS: 40 16:39:17 -162.404988 0.337709
BFGS: 41 16:39:17 -162.467727 0.308864
BFGS: 42 16:39:17 -162.524153 0.278778
BFGS: 43 16:39:17 -162.574049 0.247415
BFGS: 44 16:39:17 -162.617197 0.214712
BFGS: 45 16:39:17 -162.653365 0.180573
BFGS: 46 16:39:17 -162.682306 0.144837
BFGS: 47 16:39:17 -162.703742 0.107226
BFGS: 48 16:39:17 -162.717340 0.067170
BFGS: 49 16:39:17 -162.722617 0.023061
BFGS: 50 16:39:17 -162.722785 0.017382
BFGS: 51 16:39:17 -162.723115 0.008131
BFGS: 52 16:39:17 -162.723231 0.003286
BFGS: 53 16:39:17 -162.723253 0.000776
BFGS: 54 16:39:17 -162.723254 0.000310
BFGS: 55 16:39:17 -162.723254 0.000204
BFGS: 56 16:39:17 -162.723254 0.000098
BFGS: 57 16:39:17 -162.723254 0.000038
BFGS: 58 16:39:17 -162.723254 0.000027
BFGS: 59 16:39:17 -162.723254 0.000012
BFGS: 60 16:39:17 -162.723254 0.000003
BFGS: 61 16:39:17 -162.723254 0.000000
BFGS: 62 16:39:17 -162.723254 0.000000
BFGS: 63 16:39:17 -162.723254 0.000000
Minimization converged after 63 steps.
Maximum force component: 5.308917376675367e-09 eV/Angstrom
Maximum stress component: 2.8168882743774346e-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']
basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[5.00000000e-01 7.50000000e-01 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]
[6.83873752e-01 6.83873752e-01 6.83873752e-01]
[3.16126248e-01 3.16126248e-01 6.83873752e-01]
[3.16126248e-01 6.83873752e-01 3.16126248e-01]
[6.83873752e-01 3.16126248e-01 3.16126248e-01]
[1.83873752e-01 1.83873752e-01 8.16126248e-01]
[8.16126248e-01 8.16126248e-01 8.16126248e-01]
[1.83873752e-01 8.16126248e-01 1.83873752e-01]
[8.16126248e-01 1.83873752e-01 1.83873752e-01]
[3.16126248e-01 3.16126248e-01 3.16126248e-01]
[6.83873752e-01 6.83873752e-01 3.16126248e-01]
[6.83873752e-01 3.16126248e-01 6.83873752e-01]
[3.16126248e-01 6.83873752e-01 6.83873752e-01]
[8.16126248e-01 8.16126248e-01 1.83873752e-01]
[1.83873752e-01 1.83873752e-01 1.83873752e-01]
[8.16126248e-01 1.83873752e-01 8.16126248e-01]
[1.83873752e-01 8.16126248e-01 8.16126248e-01]
[1.45439339e-36 3.06436364e-01 1.18148533e-01]
[0.00000000e+00 6.93563636e-01 1.18148533e-01]
[0.00000000e+00 3.06436364e-01 8.81851467e-01]
[0.00000000e+00 6.93563636e-01 8.81851467e-01]
[1.18148533e-01 0.00000000e+00 3.06436364e-01]
[1.18148533e-01 0.00000000e+00 6.93563636e-01]
[8.81851467e-01 7.94955365e-35 3.06436364e-01]
[8.81851467e-01 0.00000000e+00 6.93563636e-01]
[3.06436364e-01 1.18148533e-01 0.00000000e+00]
[6.93563636e-01 1.18148533e-01 0.00000000e+00]
[3.06436364e-01 8.81851467e-01 3.17982146e-34]
[6.93563636e-01 8.81851467e-01 0.00000000e+00]
[8.06436364e-01 5.00000000e-01 3.81851467e-01]
[1.93563636e-01 5.00000000e-01 3.81851467e-01]
[8.06436364e-01 5.00000000e-01 6.18148533e-01]
[1.93563636e-01 5.00000000e-01 6.18148533e-01]
[5.00000000e-01 6.18148533e-01 1.93563636e-01]
[5.00000000e-01 6.18148533e-01 8.06436364e-01]
[5.00000000e-01 3.81851467e-01 1.93563636e-01]
[5.00000000e-01 3.81851467e-01 8.06436364e-01]
[6.18148533e-01 8.06436364e-01 5.00000000e-01]
[6.18148533e-01 1.93563636e-01 5.00000000e-01]
[3.81851467e-01 8.06436364e-01 5.00000000e-01]
[3.81851467e-01 1.93563636e-01 5.00000000e-01]]
cellpar = Cell([[9.690757646689235, -2.061327163794842e-31, 4.1158374395276224e-32], [-1.3696722705554551e-31, 9.690757646689235, -1.600275791992945e-17], [-1.880142075470603e-32, -1.6002757919929445e-17, 9.690757646689235]])
forces = [[-7.96318734e-32 -1.59263747e-31 3.18527494e-31]
[ 7.96318734e-32 5.25997921e-49 -3.18527494e-31]
[ 1.59263747e-31 -5.57423114e-31 -7.96318734e-32]
[-1.59263747e-31 2.38895620e-31 7.96318734e-32]
[ 2.38895620e-31 3.18527494e-31 7.96318734e-32]
[-2.38895620e-31 -3.18527494e-31 -4.77791241e-31]
[ 5.30891738e-09 5.30891738e-09 5.30891738e-09]
[-5.30891738e-09 -5.30891738e-09 5.30891738e-09]
[-5.30891738e-09 5.30891738e-09 -5.30891738e-09]
[ 5.30891738e-09 -5.30891738e-09 -5.30891738e-09]
[ 5.30891738e-09 5.30891738e-09 -5.30891738e-09]
[-5.30891738e-09 -5.30891738e-09 -5.30891738e-09]
[ 5.30891738e-09 -5.30891738e-09 5.30891738e-09]
[-5.30891738e-09 5.30891738e-09 5.30891738e-09]
[-5.30891738e-09 -5.30891738e-09 -5.30891738e-09]
[ 5.30891738e-09 5.30891738e-09 -5.30891738e-09]
[ 5.30891738e-09 -5.30891738e-09 5.30891738e-09]
[-5.30891738e-09 5.30891738e-09 5.30891738e-09]
[-5.30891738e-09 -5.30891738e-09 5.30891738e-09]
[ 5.30891738e-09 5.30891738e-09 5.30891738e-09]
[-5.30891738e-09 5.30891738e-09 -5.30891738e-09]
[ 5.30891738e-09 -5.30891738e-09 -5.30891738e-09]
[ 1.59263747e-31 -2.63210771e-09 4.42583721e-11]
[ 1.59263747e-31 2.63210771e-09 4.42583721e-11]
[ 3.72875504e-41 -2.63210771e-09 -4.42583721e-11]
[-3.71158156e-41 2.63210771e-09 -4.42583721e-11]
[ 4.42583721e-11 4.34667003e-27 -2.63210771e-09]
[ 4.42583721e-11 -4.34643113e-27 2.63210771e-09]
[-4.42583721e-11 4.34651077e-27 -2.63210771e-09]
[-4.42583721e-11 -4.34651077e-27 2.63210771e-09]
[-2.63210771e-09 4.42583721e-11 -7.30060897e-29]
[ 2.63210771e-09 4.42583721e-11 -7.30060897e-29]
[-2.63210771e-09 -4.42583721e-11 7.30857216e-29]
[ 2.63210771e-09 -4.42583721e-11 7.30857216e-29]
[-2.63210771e-09 7.28468260e-29 -4.42583721e-11]
[ 2.63210771e-09 7.30060897e-29 -4.42583721e-11]
[-2.63210771e-09 -7.29264578e-29 4.42583721e-11]
[ 2.63210771e-09 -7.31653535e-29 4.42583721e-11]
[-5.73219484e-42 4.42583721e-11 2.63210771e-09]
[ 1.99079684e-31 4.42583721e-11 -2.63210771e-09]
[-7.96318734e-32 -4.42583721e-11 2.63210771e-09]
[ 3.98159367e-32 -4.42583721e-11 -2.63210771e-09]
[ 4.42583721e-11 -2.63210771e-09 4.34667003e-27]
[ 4.42583721e-11 2.63210771e-09 -4.34647095e-27]
[-4.42583721e-11 -2.63210771e-09 4.34651077e-27]
[-4.42583721e-11 2.63210771e-09 -4.34667003e-27]]
stress = [ 2.81688827e-11 2.81688827e-11 2.81688827e-11 -6.09373450e-28
1.75002290e-34 -4.99718517e-51]
energy per atom = -3.5374620513198964
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0