element(s):
['Al', 'Cu']
AFLOW prototype label:
AB_mC20_12_a2i_c2i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.0597', '0.34021576', '0.82160419', '144.9237', '0.30561113', '0.64931574', '0.61701724', '0.73779099', '0.98226788', '0.22468053', '0.66335433', '0.053963391']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu']
representative atom coordinates = [[0. 0. 0. ]
[0.30561113 0. 0.64931574]
[0.61701724 0. 0.73779099]
[0. 0. 0.5 ]
[0.98226788 0. 0.22468053]
[0.66335433 0. 0.05396339]]
spacegroup = 12
cell = [[12.0597, 0, 0], [0, 4.1029, 0], [-8.1088288101848, 0, 5.693970865496]]
=========================================
Step Time Energy fmax
BFGS: 0 12:26:11 -296.122452 12.000227
BFGS: 1 12:26:11 -298.187416 11.549757
BFGS: 2 12:26:11 -299.887158 11.151334
BFGS: 3 12:26:12 -301.444291 10.736414
BFGS: 4 12:26:12 -302.902047 10.297174
BFGS: 5 12:26:12 -304.272988 9.816366
BFGS: 6 12:26:12 -305.573270 9.296615
BFGS: 7 12:26:12 -306.808086 8.734642
BFGS: 8 12:26:12 -307.945794 8.139443
BFGS: 9 12:26:12 -308.981451 7.685803
BFGS: 10 12:26:12 -309.918886 7.281991
BFGS: 11 12:26:13 -310.762143 6.890775
BFGS: 12 12:26:13 -311.516533 6.493573
BFGS: 13 12:26:13 -312.187635 6.096812
BFGS: 14 12:26:13 -312.781881 5.693459
BFGS: 15 12:26:13 -313.305461 5.301173
BFGS: 16 12:26:13 -313.764283 4.899622
BFGS: 17 12:26:13 -314.165474 4.509164
BFGS: 18 12:26:14 -314.514575 4.116191
BFGS: 19 12:26:14 -314.817821 3.735108
BFGS: 20 12:26:14 -315.079866 3.341222
BFGS: 21 12:26:14 -315.306733 2.977152
BFGS: 22 12:26:14 -315.501562 2.585450
BFGS: 23 12:26:14 -315.669459 2.246086
BFGS: 24 12:26:15 -315.812235 1.861001
BFGS: 25 12:26:15 -315.934296 1.535775
BFGS: 26 12:26:15 -316.037447 1.199357
BFGS: 27 12:26:15 -316.125428 1.372110
BFGS: 28 12:26:15 -316.200744 1.532868
BFGS: 29 12:26:16 -316.265818 1.637308
BFGS: 30 12:26:16 -316.323776 1.661451
BFGS: 31 12:26:16 -316.376196 1.610018
BFGS: 32 12:26:16 -316.425912 1.456151
BFGS: 33 12:26:16 -316.475059 1.144314
BFGS: 34 12:26:17 -316.522171 0.770948
BFGS: 35 12:26:17 -316.545678 0.461645
BFGS: 36 12:26:17 -316.554452 0.150932
BFGS: 37 12:26:17 -316.555969 0.075530
BFGS: 38 12:26:17 -316.556141 0.036993
BFGS: 39 12:26:17 -316.556206 0.020746
BFGS: 40 12:26:17 -316.556247 0.014609
BFGS: 41 12:26:18 -316.556264 0.010973
BFGS: 42 12:26:18 -316.556278 0.008184
BFGS: 43 12:26:18 -316.556290 0.005329
BFGS: 44 12:26:18 -316.556295 0.002505
BFGS: 45 12:26:18 -316.556296 0.000837
BFGS: 46 12:26:18 -316.556296 0.000280
BFGS: 47 12:26:18 -316.556296 0.000098
BFGS: 48 12:26:19 -316.556296 0.000118
BFGS: 49 12:26:19 -316.556296 0.000112
BFGS: 50 12:26:19 -316.556296 0.000076
BFGS: 51 12:26:19 -316.556296 0.000035
BFGS: 52 12:26:19 -316.556296 0.000009
BFGS: 53 12:26:19 -316.556296 0.000002
BFGS: 54 12:26:20 -316.556296 0.000001
BFGS: 55 12:26:20 -316.556296 0.000000
BFGS: 56 12:26:20 -316.556296 0.000000
BFGS: 57 12:26:20 -316.556296 0.000000
BFGS: 58 12:26:20 -316.556296 0.000000
BFGS: 59 12:26:20 -316.556296 0.000000
BFGS: 60 12:26:20 -316.556296 0.000000
Minimization converged after 60 steps.
Maximum force component: 4.596525655330676e-09 eV/Angstrom
Maximum stress component: 6.224965933835843e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 1.00471267e-17]
[3.09796924e-01 0.00000000e+00 6.29292783e-01]
[6.90203076e-01 2.15469172e-34 3.70707217e-01]
[8.09796924e-01 5.00000000e-01 6.29292783e-01]
[1.90203076e-01 5.00000000e-01 3.70707217e-01]
[6.21950309e-01 0.00000000e+00 7.42178607e-01]
[3.78049691e-01 3.00602097e-34 2.57821393e-01]
[1.21950309e-01 5.00000000e-01 7.42178607e-01]
[8.78049691e-01 5.00000000e-01 2.57821393e-01]
[1.00000000e+00 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[9.63408618e-01 0.00000000e+00 2.04852752e-01]
[3.65913818e-02 6.32846519e-35 7.95147248e-01]
[4.63408618e-01 5.00000000e-01 2.04852752e-01]
[5.36591382e-01 5.00000000e-01 7.95147248e-01]
[6.50984604e-01 0.00000000e+00 5.49821955e-02]
[3.49015396e-01 0.00000000e+00 9.45017805e-01]
[1.50984604e-01 5.00000000e-01 5.49821955e-02]
[8.49015396e-01 5.00000000e-01 9.45017805e-01]]
cellpar = Cell([[11.17175791635851, -3.0942964105998623e-18, -0.39053214838236944], [-1.00800476427806e-18, 3.994306638840256, -5.979003661775096e-21], [-7.69601332388455, 2.0484923157366284e-18, 5.794107471361553]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.43385138e-09 -3.94176472e-28 -2.47190662e-10]
[-1.43385138e-09 3.94176472e-28 2.47190662e-10]
[ 1.43385138e-09 -3.94176472e-28 -2.47190662e-10]
[-1.43385138e-09 3.94176472e-28 2.47190662e-10]
[-4.59652566e-09 1.32157309e-27 -3.06028620e-09]
[ 4.59652566e-09 -1.32157309e-27 3.06028620e-09]
[-4.59652566e-09 1.32157309e-27 -3.06028620e-09]
[ 4.59652566e-09 -1.32157309e-27 3.06028620e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-7.40805581e-10 2.12610326e-28 -4.67762113e-10]
[ 7.40805581e-10 -2.12610326e-28 4.67762113e-10]
[-7.40805581e-10 2.12610326e-28 -4.67762113e-10]
[ 7.40805581e-10 -2.12610326e-28 4.67762113e-10]
[ 2.21495311e-09 -6.32427094e-28 1.18173050e-09]
[-2.21495311e-09 6.32427094e-28 -1.18173050e-09]
[ 2.21495311e-09 -6.32427094e-28 1.18173050e-09]
[-2.21495311e-09 6.32427094e-28 -1.18173050e-09]]
stress = [-3.71709242e-11 -5.75229137e-11 -6.22496593e-11 -3.53790483e-30
-2.87082297e-11 -6.64028759e-30]
energy per atom = -15.82781480629772
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0