element(s):
['Ga']
AFLOW prototype label:
A_hR22_166_ae3h
Parameter names:
['a', 'c/a', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.197756', '1.8395528', '0.096066992', '0.61609773', '0.72021329', '0.020479527', '0.32195045', '0.62490148']
model name:
Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0. 0. ]
[0.82665642 0.17334358 0.26941057]
[0.23324459 0.76675541 0.4869687 ]
[0.89901632 0.10098368 0.42293413]]
spacegroup = 166
cell = [[9.1978, 0, 0], [-4.5989, 7.9655284589285, 0], [0, 0, 16.9198]]
=========================================
Step Time Energy fmax
BFGS: 0 15:52:24 -169.313806 0.1913
BFGS: 1 15:52:24 -169.330085 0.1706
BFGS: 2 15:52:24 -169.397936 0.1722
BFGS: 3 15:52:24 -169.407338 0.1694
BFGS: 4 15:52:24 -169.428106 0.1561
BFGS: 5 15:52:25 -169.433551 0.1505
BFGS: 6 15:52:25 -169.438179 0.1465
BFGS: 7 15:52:25 -169.441575 0.1451
BFGS: 8 15:52:25 -169.445274 0.1439
BFGS: 9 15:52:25 -169.449262 0.1408
BFGS: 10 15:52:25 -169.455898 0.1307
BFGS: 11 15:52:25 -169.465506 0.1104
BFGS: 12 15:52:25 -169.475300 0.1166
BFGS: 13 15:52:25 -169.484825 0.1050
BFGS: 14 15:52:25 -169.492837 0.0755
BFGS: 15 15:52:25 -169.497647 0.0384
BFGS: 16 15:52:25 -169.498715 0.0372
BFGS: 17 15:52:25 -169.500190 0.0239
BFGS: 18 15:52:25 -169.500669 0.0195
BFGS: 19 15:52:26 -169.500902 0.0090
BFGS: 20 15:52:26 -169.500950 0.0079
BFGS: 21 15:52:26 -169.500979 0.0088
BFGS: 22 15:52:26 -169.501008 0.0094
BFGS: 23 15:52:26 -169.501029 0.0095
BFGS: 24 15:52:26 -169.501038 0.0090
BFGS: 25 15:52:26 -169.501042 0.0086
BFGS: 26 15:52:26 -169.501049 0.0081
BFGS: 27 15:52:26 -169.501067 0.0072
BFGS: 28 15:52:27 -169.501112 0.0070
BFGS: 29 15:52:27 -169.501212 0.0081
BFGS: 30 15:52:27 -169.501390 0.0102
BFGS: 31 15:52:27 -169.501627 0.0094
BFGS: 32 15:52:27 -169.501783 0.0059
BFGS: 33 15:52:27 -169.501830 0.0036
BFGS: 34 15:52:27 -169.501841 0.0028
BFGS: 35 15:52:28 -169.501846 0.0017
BFGS: 36 15:52:28 -169.501849 0.0005
BFGS: 37 15:52:28 -169.501849 0.0001
BFGS: 38 15:52:28 -169.501849 0.0000
BFGS: 39 15:52:28 -169.501849 0.0000
BFGS: 40 15:52:28 -169.501849 0.0000
BFGS: 41 15:52:28 -169.501849 0.0000
Minimization converged after 41 steps.
Maximum force component: 2.8854070253929494e-09 eV/Angstrom
Maximum stress component: 7.691731844430083e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[6.66666667e-01 3.33333333e-01 3.33333333e-01]
[3.33333333e-01 6.66666667e-01 6.66666667e-01]
[5.00000000e-01 1.88976744e-32 0.00000000e+00]
[1.00000000e+00 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[1.66666667e-01 3.33333333e-01 3.33333333e-01]
[6.66666667e-01 8.33333333e-01 3.33333333e-01]
[1.66666667e-01 8.33333333e-01 3.33333333e-01]
[8.33333333e-01 6.66666667e-01 6.66666667e-01]
[3.33333333e-01 1.66666667e-01 6.66666667e-01]
[8.33333333e-01 1.66666667e-01 6.66666667e-01]
[8.24514593e-01 1.75485407e-01 2.67989383e-01]
[8.24514593e-01 6.49029186e-01 2.67989383e-01]
[3.50970814e-01 1.75485407e-01 2.67989383e-01]
[1.75485407e-01 8.24514593e-01 7.32010617e-01]
[6.49029186e-01 8.24514593e-01 7.32010617e-01]
[1.75485407e-01 3.50970814e-01 7.32010617e-01]
[4.91181260e-01 5.08818740e-01 6.01322717e-01]
[4.91181260e-01 9.82362519e-01 6.01322717e-01]
[1.76374806e-02 5.08818740e-01 6.01322717e-01]
[8.42152074e-01 1.57847926e-01 6.53439499e-02]
[3.15695853e-01 1.57847926e-01 6.53439499e-02]
[8.42152074e-01 6.84304147e-01 6.53439499e-02]
[1.57847926e-01 8.42152074e-01 9.34656050e-01]
[1.57847926e-01 3.15695853e-01 9.34656050e-01]
[6.84304147e-01 8.42152074e-01 9.34656050e-01]
[5.08818740e-01 4.91181260e-01 3.98677283e-01]
[9.82362519e-01 4.91181260e-01 3.98677283e-01]
[5.08818740e-01 1.76374806e-02 3.98677283e-01]
[2.33235454e-01 7.66764546e-01 4.85101962e-01]
[2.33235454e-01 4.66470908e-01 4.85101962e-01]
[5.33529092e-01 7.66764546e-01 4.85101962e-01]
[7.66764546e-01 2.33235454e-01 5.14898038e-01]
[4.66470908e-01 2.33235454e-01 5.14898038e-01]
[7.66764546e-01 5.33529092e-01 5.14898038e-01]
[8.99902121e-01 1.00097879e-01 8.18435296e-01]
[8.99902121e-01 7.99804242e-01 8.18435296e-01]
[2.00195758e-01 1.00097879e-01 8.18435296e-01]
[4.33431213e-01 5.66568787e-01 8.48231371e-01]
[1.33137575e-01 5.66568787e-01 8.48231371e-01]
[4.33431213e-01 8.66862425e-01 8.48231371e-01]
[5.66568787e-01 4.33431213e-01 1.51768629e-01]
[5.66568787e-01 1.33137575e-01 1.51768629e-01]
[8.66862425e-01 4.33431213e-01 1.51768629e-01]
[1.00097879e-01 8.99902121e-01 1.81564704e-01]
[7.99804242e-01 8.99902121e-01 1.81564704e-01]
[1.00097879e-01 2.00195758e-01 1.81564704e-01]
[8.98289723e-01 1.01710277e-01 4.23030946e-01]
[8.98289723e-01 7.96579446e-01 4.23030946e-01]
[2.03420554e-01 1.01710277e-01 4.23030946e-01]
[1.01710277e-01 8.98289723e-01 5.76969054e-01]
[7.96579446e-01 8.98289723e-01 5.76969054e-01]
[1.01710277e-01 2.03420554e-01 5.76969054e-01]
[5.64956389e-01 4.35043611e-01 7.56364279e-01]
[5.64956389e-01 1.29912779e-01 7.56364279e-01]
[8.70087221e-01 4.35043611e-01 7.56364279e-01]
[7.68376944e-01 2.31623056e-01 9.10302388e-01]
[4.63246112e-01 2.31623056e-01 9.10302388e-01]
[7.68376944e-01 5.36753888e-01 9.10302388e-01]
[2.31623056e-01 7.68376944e-01 8.96976125e-02]
[2.31623056e-01 4.63246112e-01 8.96976125e-02]
[5.36753888e-01 7.68376944e-01 8.96976125e-02]
[4.35043611e-01 5.64956389e-01 2.43635721e-01]
[1.29912779e-01 5.64956389e-01 2.43635721e-01]
[4.35043611e-01 8.70087221e-01 2.43635721e-01]]
cellpar = Cell([[9.255507094225436, 1.492561555370533e-18, 3.6913198713240576e-33], [-4.627753547112718, 8.015504268506323, 5.0699799552453925e-33], [6.811665131109184e-33, 8.051299277282953e-31, 16.995907194730986]])
forces = [[-5.07035257e-32 -8.78210827e-32 4.65534956e-32]
[-4.03101600e-48 -8.78210827e-32 2.79320974e-31]
[-5.07035257e-32 -8.78210827e-32 -9.59923182e-65]
[ 1.67321635e-30 -3.51284331e-31 8.37962921e-31]
[-1.72391987e-30 8.78210827e-31 6.51748938e-31]
[-1.19153285e-30 4.39105413e-32 6.05195443e-31]
[-3.32108094e-30 2.10770598e-30 -8.37962921e-31]
[ 5.07035257e-31 -2.28334815e-30 5.58641947e-31]
[ 1.41969872e-30 -3.51284331e-31 -8.37962921e-31]
[ 1.62251282e-30 -3.51284331e-31 7.44855930e-31]
[-1.72391987e-30 8.78210827e-31 7.44855930e-31]
[-1.21688462e-30 -1.96237243e-49 7.44855930e-31]
[-2.49883578e-09 1.44270351e-09 9.12873794e-10]
[ 1.85400992e-26 -2.88540703e-09 9.12873794e-10]
[ 2.49883578e-09 1.44270351e-09 9.12873794e-10]
[ 2.49883578e-09 -1.44270351e-09 -9.12873794e-10]
[-2.49883578e-09 -1.44270351e-09 -9.12873794e-10]
[ 6.99207653e-25 2.88540703e-09 -9.12873794e-10]
[-2.49883578e-09 1.44270351e-09 9.12873794e-10]
[-4.59958403e-25 -2.88540703e-09 9.12873794e-10]
[ 2.49883578e-09 1.44270351e-09 9.12873794e-10]
[ 2.49883578e-09 -1.44270351e-09 -9.12873794e-10]
[-2.49883578e-09 -1.44270351e-09 -9.12873794e-10]
[ 1.88255054e-25 2.88540703e-09 -9.12873794e-10]
[-2.49883578e-09 1.44270351e-09 9.12873794e-10]
[ 1.85400992e-26 -2.88540703e-09 9.12873794e-10]
[ 2.49883578e-09 1.44270351e-09 9.12873794e-10]
[ 2.49883578e-09 -1.44270351e-09 -9.12873794e-10]
[-2.49883578e-09 -1.44270351e-09 -9.12873794e-10]
[-1.85400992e-26 2.88540703e-09 -9.12873794e-10]
[-7.31990603e-10 4.22614972e-10 1.70955638e-09]
[ 3.22577742e-26 -8.45229943e-10 1.70955638e-09]
[ 7.31990603e-10 4.22614972e-10 1.70955638e-09]
[ 7.31990603e-10 -4.22614972e-10 -1.70955638e-09]
[-7.31990603e-10 -4.22614972e-10 -1.70955638e-09]
[ 7.11398023e-26 8.45229943e-10 -1.70955638e-09]
[-7.31990603e-10 4.22614972e-10 1.70955638e-09]
[ 3.22577742e-26 -8.45229943e-10 1.70955638e-09]
[ 7.31990603e-10 4.22614972e-10 1.70955638e-09]
[ 7.31990603e-10 -4.22614972e-10 -1.70955638e-09]
[-7.31990603e-10 -4.22614972e-10 -1.70955638e-09]
[-3.22577742e-26 8.45229943e-10 -1.70955638e-09]
[-7.31990603e-10 4.22614972e-10 1.70955638e-09]
[-3.97559581e-25 -8.45229943e-10 1.70955638e-09]
[ 7.31990603e-10 4.22614972e-10 1.70955638e-09]
[ 7.31990603e-10 -4.22614972e-10 -1.70955638e-09]
[-7.31990603e-10 -4.22614972e-10 -1.70955638e-09]
[ 7.11398023e-26 8.45229943e-10 -1.70955638e-09]
[-6.45754900e-10 3.72826765e-10 6.37952951e-10]
[ 1.19324030e-25 -7.45653530e-10 6.37952951e-10]
[ 6.45754900e-10 3.72826765e-10 6.37952951e-10]
[ 6.45754900e-10 -3.72826765e-10 -6.37952951e-10]
[-6.45754900e-10 -3.72826765e-10 -6.37952951e-10]
[ 6.01129078e-26 7.45653530e-10 -6.37952951e-10]
[-6.45754900e-10 3.72826765e-10 6.37952951e-10]
[-2.31436321e-25 -7.45653530e-10 6.37952951e-10]
[ 6.45754900e-10 3.72826765e-10 6.37952951e-10]
[ 6.45754900e-10 -3.72826765e-10 -6.37952951e-10]
[-6.45754900e-10 -3.72826765e-10 -6.37952951e-10]
[-5.95117177e-26 7.45653530e-10 -6.37952951e-10]
[-6.45754900e-10 3.72826765e-10 6.37952951e-10]
[ 5.13981932e-26 -7.45653530e-10 6.37952951e-10]
[ 6.45754900e-10 3.72826765e-10 6.37952951e-10]
[ 6.45754900e-10 -3.72826765e-10 -6.37952951e-10]
[-6.45754900e-10 -3.72826765e-10 -6.37952951e-10]
[-1.11210506e-25 7.45653530e-10 -6.37952951e-10]]
stress = [-7.69173184e-11 -7.69173184e-11 -6.34080239e-11 -1.22881192e-41
-5.48178861e-42 1.54863772e-26]
energy per atom = -2.5682098369798605
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0