element(s):
['Te', 'Zn']
AFLOW prototype label:
AB_hP6_181_c_d
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.307', '2.2723009']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Te', 'Zn']
representative atom coordinates = [[0.5 0. 0. ]
[0.5 0. 0.5]]
spacegroup = 181
cell = [[4.307, 0, 0], [-2.1535, 3.7299714140996, 0], [0, 0, 9.7868]]
=========================================
Step Time Energy fmax
BFGS: 0 13:12:21 -18.741157 4.794104
BFGS: 1 13:12:21 -19.366403 4.850166
BFGS: 2 13:12:21 -19.999151 4.890272
BFGS: 3 13:12:21 -20.637819 4.903342
BFGS: 4 13:12:21 -21.277848 4.901500
BFGS: 5 13:12:21 -21.917502 4.852102
BFGS: 6 13:12:21 -22.549711 4.761358
BFGS: 7 13:12:21 -23.168907 4.621778
BFGS: 8 13:12:21 -23.769793 4.425958
BFGS: 9 13:12:21 -24.345801 4.174420
BFGS: 10 13:12:21 -24.886030 3.863585
BFGS: 11 13:12:21 -25.377671 3.414177
BFGS: 12 13:12:21 -25.807005 2.844144
BFGS: 13 13:12:21 -26.157029 2.126773
BFGS: 14 13:12:21 -26.406431 1.300730
BFGS: 15 13:12:21 -26.524605 0.359514
BFGS: 16 13:12:21 -26.530490 0.258704
BFGS: 17 13:12:21 -26.531602 0.258570
BFGS: 18 13:12:21 -26.548400 0.374255
BFGS: 19 13:12:21 -26.590892 0.629006
BFGS: 20 13:12:21 -26.652528 0.828525
BFGS: 21 13:12:21 -26.739122 1.089519
BFGS: 22 13:12:21 -26.847396 1.314448
BFGS: 23 13:12:21 -26.984538 1.584622
BFGS: 24 13:12:21 -27.143184 1.814119
BFGS: 25 13:12:21 -27.333321 2.116187
BFGS: 26 13:12:21 -27.546302 2.332915
BFGS: 27 13:12:21 -27.797325 2.602067
BFGS: 28 13:12:21 -28.078352 2.861849
BFGS: 29 13:12:21 -28.393958 3.127330
BFGS: 30 13:12:21 -28.746632 3.398928
BFGS: 31 13:12:21 -29.139125 3.691303
BFGS: 32 13:12:21 -29.569714 3.962269
BFGS: 33 13:12:21 -30.048357 4.253605
BFGS: 34 13:12:21 -30.572307 4.551333
BFGS: 35 13:12:21 -31.144658 4.843744
BFGS: 36 13:12:21 -31.771090 5.142316
BFGS: 37 13:12:21 -32.456163 5.455193
BFGS: 38 13:12:21 -33.196361 5.760334
BFGS: 39 13:12:22 -34.001052 6.064624
BFGS: 40 13:12:22 -34.865815 6.382831
BFGS: 41 13:12:22 -35.781969 6.682279
BFGS: 42 13:12:22 -36.754475 6.975506
BFGS: 43 13:12:22 -37.772748 7.254223
BFGS: 44 13:12:22 -38.823907 7.489512
BFGS: 45 13:12:22 -39.899054 7.683905
BFGS: 46 13:12:22 -40.978144 7.824259
BFGS: 47 13:12:22 -42.001096 7.829893
BFGS: 48 13:12:22 -42.983965 7.755546
BFGS: 49 13:12:22 -43.900834 7.572244
BFGS: 50 13:12:22 -44.743759 7.296139
BFGS: 51 13:12:22 -45.489740 6.905832
BFGS: 52 13:12:22 -46.204789 6.534115
BFGS: 53 13:12:22 -46.727756 5.899930
BFGS: 54 13:12:22 -47.416311 5.714207
BFGS: 55 13:12:22 -47.770447 4.945928
BFGS: 56 13:12:22 -48.169556 4.436707
BFGS: 57 13:12:22 -48.452099 3.770595
BFGS: 58 13:12:22 -48.692562 3.148879
BFGS: 59 13:12:22 -48.877158 2.516946
BFGS: 60 13:12:22 -49.020112 1.919951
BFGS: 61 13:12:22 -49.117181 1.322447
BFGS: 62 13:12:23 -49.178716 0.761228
BFGS: 63 13:12:23 -49.206026 0.217442
BFGS: 64 13:12:23 -49.208510 0.010052
BFGS: 65 13:12:23 -49.208515 0.005666
BFGS: 66 13:12:23 -49.208515 0.000830
BFGS: 67 13:12:23 -49.208515 0.000027
BFGS: 68 13:12:23 -49.208515 0.000001
BFGS: 69 13:12:23 -49.208515 0.000000
BFGS: 70 13:12:23 -49.208515 0.000000
Minimization converged after 70 steps.
Maximum force component: 9.715060089058401e-30 eV/Angstrom
Maximum stress component: 3.006755266045367e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn']
basis = [[5.00000000e-01 1.32001264e-32 0.00000000e+00]
[1.00000000e+00 5.00000000e-01 3.33333333e-01]
[5.00000000e-01 5.00000000e-01 6.66666667e-01]
[5.00000000e-01 2.37255092e-32 5.00000000e-01]
[1.00000000e+00 5.00000000e-01 8.33333333e-01]
[5.00000000e-01 5.00000000e-01 1.66666667e-01]]
cellpar = Cell([[2.6955770285699665, 1.0301496684051036e-16, 7.359690442201436e-36], [-1.3477885142849833, 2.334438184599368, 7.24522164382483e-36], [5.956561230946927e-35, 1.620953749066003e-34, 12.315301753148198]])
forces = [[ 2.53830995e-48 3.06924503e-31 1.61917668e-30]
[-2.65804417e-31 -1.53462252e-31 6.47670673e-30]
[-4.43007361e-32 -1.69301000e-48 -3.23835336e-30]
[ 3.54405889e-31 -3.06924503e-31 6.47670673e-30]
[-4.43007361e-31 -1.53462252e-31 -9.37351501e-30]
[ 2.32578865e-31 -9.59139073e-32 9.71506009e-30]]
stress = [ 3.00675527e-11 3.00675527e-11 8.12161533e-12 -2.14369516e-33
-3.71298894e-33 2.35895533e-27]
energy per atom = -8.201419185693583
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0