element(s):
['Ce', 'O']
AFLOW prototype label:
A2B3_mC10_12_i_ai
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.8387', '0.57525553', '0.89707108', '90.2348', '0.33327696', '0.75272303', '0.33353379', '0.3535177']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ce', 'O', 'O']
representative atom coordinates = [[0.66672304 0. 0.24727697]
[0. 0. 0. ]
[0.66646621 0. 0.6464823 ]]
spacegroup = 12
cell = [[6.8387, 0, 0], [0, 3.934, 0], [-0.025140542993783, 0, 6.1347484865394]]
=========================================
Step Time Energy fmax
BFGS: 0 13:40:18 -139.608008 63.4172
BFGS: 1 13:40:18 -156.511519 48.8690
BFGS: 2 13:40:19 -163.405868 41.3810
BFGS: 3 13:40:19 -167.662938 36.2714
BFGS: 4 13:40:19 -171.254536 31.9457
BFGS: 5 13:40:19 -174.752514 27.9284
BFGS: 6 13:40:19 -177.221422 25.2175
BFGS: 7 13:40:19 -179.322290 22.8868
BFGS: 8 13:40:19 -181.091356 21.0750
BFGS: 9 13:40:19 -182.637914 20.1822
BFGS: 10 13:40:19 -184.008632 19.3486
BFGS: 11 13:40:19 -185.245102 18.5467
BFGS: 12 13:40:19 -186.373490 17.7813
BFGS: 13 13:40:19 -187.410738 17.0362
BFGS: 14 13:40:19 -188.368908 16.2767
BFGS: 15 13:40:19 -189.257599 15.5141
BFGS: 16 13:40:19 -190.083486 14.7453
BFGS: 17 13:40:19 -190.851706 13.9685
BFGS: 18 13:40:19 -191.566131 13.1824
BFGS: 19 13:40:19 -192.229786 12.3864
BFGS: 20 13:40:19 -192.845082 11.5806
BFGS: 21 13:40:19 -193.414035 10.7654
BFGS: 22 13:40:19 -193.938456 9.9498
BFGS: 23 13:40:19 -194.420006 9.1144
BFGS: 24 13:40:19 -194.862129 8.2823
BFGS: 25 13:40:19 -195.264625 7.4388
BFGS: 26 13:40:19 -195.631328 6.5964
BFGS: 27 13:40:20 -195.965794 5.7700
BFGS: 28 13:40:20 -196.271449 4.9450
BFGS: 29 13:40:20 -196.554809 4.1314
BFGS: 30 13:40:20 -196.821835 3.3630
BFGS: 31 13:40:20 -197.078814 2.6596
BFGS: 32 13:40:20 -197.332569 2.0966
BFGS: 33 13:40:20 -197.588411 1.9724
BFGS: 34 13:40:20 -197.848826 2.1842
BFGS: 35 13:40:20 -198.114986 2.4263
BFGS: 36 13:40:20 -198.386102 2.9816
BFGS: 37 13:40:20 -198.638718 3.7406
BFGS: 38 13:40:20 -199.421307 4.2917
BFGS: 39 13:40:20 -200.220734 5.0019
BFGS: 40 13:40:20 -201.273426 5.8763
BFGS: 41 13:40:20 -202.756816 7.0310
BFGS: 42 13:40:20 -204.780766 8.5303
BFGS: 43 13:40:20 -207.336977 9.7683
BFGS: 44 13:40:20 -210.069845 10.0842
BFGS: 45 13:40:20 -211.480589 10.3398
BFGS: 46 13:40:20 -212.294930 8.5663
BFGS: 47 13:40:20 -212.915975 8.6325
BFGS: 48 13:40:20 -213.497851 8.6347
BFGS: 49 13:40:20 -214.052506 8.5434
BFGS: 50 13:40:20 -214.589700 8.3816
BFGS: 51 13:40:20 -215.104338 8.1476
BFGS: 52 13:40:20 -215.598388 7.8541
BFGS: 53 13:40:20 -216.064792 7.5063
BFGS: 54 13:40:21 -216.503365 7.1117
BFGS: 55 13:40:21 -216.910207 6.6612
BFGS: 56 13:40:21 -217.284572 6.1672
BFGS: 57 13:40:21 -217.622280 5.6199
BFGS: 58 13:40:21 -217.922056 5.0197
BFGS: 59 13:40:21 -218.179495 4.3662
BFGS: 60 13:40:21 -218.392809 3.6628
BFGS: 61 13:40:21 -218.559148 2.9008
BFGS: 62 13:40:21 -218.677563 2.0788
BFGS: 63 13:40:21 -218.744430 1.2181
BFGS: 64 13:40:21 -218.762795 0.9108
BFGS: 65 13:40:21 -218.768975 0.8831
BFGS: 66 13:40:21 -218.779411 0.6373
BFGS: 67 13:40:21 -218.782625 0.4017
BFGS: 68 13:40:21 -218.783881 0.3240
BFGS: 69 13:40:21 -218.784777 0.2956
BFGS: 70 13:40:21 -218.786164 0.2386
BFGS: 71 13:40:21 -218.787387 0.2287
BFGS: 72 13:40:21 -218.788255 0.2264
BFGS: 73 13:40:21 -218.788611 0.1669
BFGS: 74 13:40:21 -218.788811 0.1041
BFGS: 75 13:40:21 -218.788905 0.0665
BFGS: 76 13:40:22 -218.788949 0.0414
BFGS: 77 13:40:22 -218.788971 0.0274
BFGS: 78 13:40:22 -218.788992 0.0248
BFGS: 79 13:40:22 -218.789009 0.0142
BFGS: 80 13:40:22 -218.789015 0.0043
BFGS: 81 13:40:22 -218.789016 0.0011
BFGS: 82 13:40:22 -218.789016 0.0004
BFGS: 83 13:40:22 -218.789016 0.0001
BFGS: 84 13:40:22 -218.789016 0.0000
BFGS: 85 13:40:22 -218.789016 0.0000
BFGS: 86 13:40:22 -218.789016 0.0000
BFGS: 87 13:40:22 -218.789016 0.0000
BFGS: 88 13:40:22 -218.789016 0.0000
BFGS: 89 13:40:22 -218.789016 0.0000
Minimization converged after 89 steps.
Maximum force component: 2.468154624632452e-09 eV/Angstrom
Maximum stress component: 2.4769127322673574e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O']
basis = [[7.23293847e-01 4.36823675e-33 2.37922851e-01]
[2.76706153e-01 0.00000000e+00 7.62077149e-01]
[2.23293847e-01 5.00000000e-01 2.37922851e-01]
[7.76706153e-01 5.00000000e-01 7.62077149e-01]
[6.44054287e-17 2.61463004e-48 1.00000000e+00]
[5.00000000e-01 5.00000000e-01 1.00000000e+00]
[5.81382163e-01 0.00000000e+00 5.73028284e-01]
[4.18617837e-01 0.00000000e+00 4.26971716e-01]
[8.13821634e-02 5.00000000e-01 5.73028284e-01]
[9.18617837e-01 5.00000000e-01 4.26971716e-01]]
cellpar = Cell([[6.668546222902438, 2.872679756300876e-17, -0.9161611522893189], [1.5523009241216134e-17, 4.056226002100818, -1.3713161171007958e-17], [-0.7130480447267852, -2.1359054263081993e-17, 6.688927255064942]])
forces = [[ 8.52131409e-10 1.01941667e-26 -2.46815462e-09]
[-8.52131409e-10 -1.01941667e-26 2.46815462e-09]
[ 8.52131409e-10 1.01941667e-26 -2.46815462e-09]
[-8.52131409e-10 -1.01941667e-26 2.46815462e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.37532658e-11 4.02570031e-27 -1.47036824e-09]
[ 1.37532658e-11 -4.02570031e-27 1.47036824e-09]
[-1.37532658e-11 4.02570031e-27 -1.47036824e-09]
[ 1.37532658e-11 -4.02570031e-27 1.47036824e-09]]
stress = [ 1.80539007e-10 1.93683456e-10 2.47691273e-10 4.29558958e-26
6.40598161e-11 -3.69674196e-28]
energy per atom = -21.878901596337883
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0