element(s):
['Pd', 'Y']
AFLOW prototype label:
AB3_oP16_62_c_cd
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.0476', '1.3833929', '0.92143425', '0.3890287', '0.5592831', '0.022528205', '0.36479478', '0.81842295', '0.93994619', '0.17541261']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Pd', 'Y', 'Y']
representative atom coordinates = [[0.3890287 0.25 0.5592831 ]
[0.0225282 0.25 0.36479478]
[0.81842295 0.93994619 0.17541261]]
spacegroup = 62
cell = [[7.0476, 0, 0], [0, 9.7496, 0], [0, 0, 6.4939]]
=========================================
Step Time Energy fmax
BFGS: 0 16:52:24 -277.122844 36.986682
BFGS: 1 16:52:24 -284.533762 31.647074
BFGS: 2 16:52:24 -288.999576 28.420102
BFGS: 3 16:52:24 -292.577395 25.550214
BFGS: 4 16:52:24 -295.480431 22.802389
BFGS: 5 16:52:24 -298.017563 20.366503
BFGS: 6 16:52:24 -300.304689 18.466838
BFGS: 7 16:52:24 -302.144342 16.185713
BFGS: 8 16:52:24 -303.771599 14.456532
BFGS: 9 16:52:24 -305.115774 12.699435
BFGS: 10 16:52:24 -306.255707 11.178755
BFGS: 11 16:52:24 -307.203910 9.762192
BFGS: 12 16:52:24 -307.991493 8.479331
BFGS: 13 16:52:24 -308.639584 7.317770
BFGS: 14 16:52:24 -309.167706 6.261619
BFGS: 15 16:52:24 -309.593758 5.304523
BFGS: 16 16:52:24 -309.933334 4.439460
BFGS: 17 16:52:24 -310.200493 3.659718
BFGS: 18 16:52:24 -310.408283 2.967688
BFGS: 19 16:52:24 -310.568297 2.354914
BFGS: 20 16:52:24 -310.691121 1.817835
BFGS: 21 16:52:24 -310.786021 1.348267
BFGS: 22 16:52:25 -310.860916 0.942344
BFGS: 23 16:52:25 -310.922368 1.102857
BFGS: 24 16:52:25 -310.975775 1.257179
BFGS: 25 16:52:25 -311.024690 1.365717
BFGS: 26 16:52:25 -311.071682 1.435805
BFGS: 27 16:52:25 -311.117905 1.472078
BFGS: 28 16:52:25 -311.164138 1.475617
BFGS: 29 16:52:25 -311.210495 1.452608
BFGS: 30 16:52:25 -311.257001 1.404019
BFGS: 31 16:52:25 -311.303473 1.404038
BFGS: 32 16:52:25 -311.349682 1.397537
BFGS: 33 16:52:25 -311.394551 1.375581
BFGS: 34 16:52:25 -311.438096 1.329857
BFGS: 35 16:52:25 -311.480045 1.253700
BFGS: 36 16:52:25 -311.519101 1.154485
BFGS: 37 16:52:25 -311.554963 1.017341
BFGS: 38 16:52:25 -311.587131 0.808999
BFGS: 39 16:52:25 -311.613492 0.490005
BFGS: 40 16:52:26 -311.626758 0.476567
BFGS: 41 16:52:26 -311.634740 0.440133
BFGS: 42 16:52:26 -311.639557 0.245969
BFGS: 43 16:52:26 -311.640553 0.140904
BFGS: 44 16:52:26 -311.641280 0.072611
BFGS: 45 16:52:26 -311.641709 0.039267
BFGS: 46 16:52:26 -311.641945 0.029397
BFGS: 47 16:52:26 -311.641995 0.012022
BFGS: 48 16:52:27 -311.642003 0.005012
BFGS: 49 16:52:27 -311.642004 0.001672
BFGS: 50 16:52:27 -311.642004 0.000986
BFGS: 51 16:52:28 -311.642004 0.000703
BFGS: 52 16:52:28 -311.642005 0.000422
BFGS: 53 16:52:28 -311.642005 0.000162
BFGS: 54 16:52:29 -311.642005 0.000033
BFGS: 55 16:52:29 -311.642005 0.000004
BFGS: 56 16:52:30 -311.642005 0.000001
BFGS: 57 16:52:30 -311.642005 0.000000
BFGS: 58 16:52:30 -311.642005 0.000000
BFGS: 59 16:52:30 -311.642005 0.000000
BFGS: 60 16:52:30 -311.642005 0.000000
Minimization converged after 60 steps.
Maximum force component: 8.410846338141858e-09 eV/Angstrom
Maximum stress component: 9.022308062609703e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y']
basis = [[0.38430037 0.25 0.56039214]
[0.11569963 0.75 0.06039214]
[0.61569963 0.75 0.43960786]
[0.88430037 0.25 0.93960786]
[0.02339902 0.25 0.38268607]
[0.47660098 0.75 0.88268607]
[0.97660098 0.75 0.61731393]
[0.52339902 0.25 0.11731393]
[0.81528904 0.94553899 0.14810141]
[0.68471096 0.05446101 0.64810141]
[0.18471096 0.44553899 0.85189859]
[0.31528904 0.55446101 0.35189859]
[0.18471096 0.05446101 0.85189859]
[0.31528904 0.94553899 0.35189859]
[0.81528904 0.55446101 0.14810141]
[0.68471096 0.44553899 0.64810141]]
cellpar = Cell([[7.906768847063913, -2.7039966347546357e-35, 0.0], [-2.767396057299888e-35, 9.57644094349551, 0.0], [0.0, 0.0, 6.575543100996317]])
forces = [[-8.41084634e-09 2.87638359e-44 -3.07081849e-09]
[ 8.41084634e-09 -2.87638359e-44 -3.07081849e-09]
[ 8.41084634e-09 -2.87638359e-44 3.07081849e-09]
[-8.41084634e-09 2.87638359e-44 3.07081849e-09]
[ 7.41158844e-10 -2.53465234e-45 3.49743772e-09]
[-7.41158844e-10 -3.77723994e-30 3.49743772e-09]
[-7.41158844e-10 -3.77723994e-30 -3.49743772e-09]
[ 7.41158844e-10 -2.53465234e-45 -3.49743772e-09]
[-4.06834599e-10 4.57379984e-09 -2.37881454e-09]
[ 4.06834599e-10 -4.57379984e-09 -2.37881454e-09]
[ 4.06834599e-10 4.57379984e-09 2.37881454e-09]
[-4.06834599e-10 -4.57379984e-09 2.37881454e-09]
[ 4.06834599e-10 -4.57379984e-09 2.37881454e-09]
[-4.06834599e-10 4.57379984e-09 2.37881454e-09]
[-4.06834599e-10 -4.57379984e-09 -2.37881454e-09]
[ 4.06834599e-10 4.57379984e-09 -2.37881454e-09]]
stress = [9.02230806e-11 2.86202704e-12 6.00571432e-11 0.00000000e+00
0.00000000e+00 1.30228869e-33]
energy per atom = -19.477625282479067
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0