element(s):
['Ag', 'O']
AFLOW prototype label:
AB_mC8_15_a_e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['5.2581', '0.74947224', '1.3952188', '129.9279', '0.70769884']
Parameter values for parameter set 1:
['5.2912', '0.73790445', '1.3286211', '128.0914', '0.67439988']
model name:
Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Ag', 'O']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.70769884 0.25 ]]
spacegroup = 15
cell = [[5.2581, 0, 0], [0, 3.9408, 0], [-4.7085428035197, 0, 5.6257848436838]]
=========================================
Step Time Energy fmax
BFGS: 0 16:10:29 -23.815080 4.9007
BFGS: 1 16:10:29 -24.319565 1.6122
BFGS: 2 16:10:29 -24.359537 1.5286
BFGS: 3 16:10:29 -24.434047 1.3777
BFGS: 4 16:10:29 -24.500968 1.2506
BFGS: 5 16:10:29 -24.561911 1.1440
BFGS: 6 16:10:29 -24.618110 1.0540
BFGS: 7 16:10:29 -24.670484 0.9740
BFGS: 8 16:10:29 -24.719600 0.8994
BFGS: 9 16:10:29 -24.765873 0.8293
BFGS: 10 16:10:29 -24.809664 0.7630
BFGS: 11 16:10:29 -24.851291 0.7001
BFGS: 12 16:10:29 -24.891030 0.6403
BFGS: 13 16:10:29 -24.929122 0.5979
BFGS: 14 16:10:29 -24.965772 0.6339
BFGS: 15 16:10:29 -25.001155 0.6671
BFGS: 16 16:10:29 -25.035420 0.6975
BFGS: 17 16:10:29 -25.068693 0.7251
BFGS: 18 16:10:29 -25.101079 0.7498
BFGS: 19 16:10:29 -25.132665 0.7718
BFGS: 20 16:10:29 -25.163523 0.7910
BFGS: 21 16:10:29 -25.193712 0.8075
BFGS: 22 16:10:29 -25.223279 0.8212
BFGS: 23 16:10:29 -25.252262 0.8323
BFGS: 24 16:10:29 -25.280688 0.8406
BFGS: 25 16:10:29 -25.308578 0.8461
BFGS: 26 16:10:29 -25.335945 0.8488
BFGS: 27 16:10:29 -25.362797 0.8486
BFGS: 28 16:10:29 -25.389134 0.8455
BFGS: 29 16:10:29 -25.414954 0.8393
BFGS: 30 16:10:29 -25.440247 0.8299
BFGS: 31 16:10:29 -25.465001 0.8171
BFGS: 32 16:10:29 -25.489199 0.8007
BFGS: 33 16:10:29 -25.512819 0.7804
BFGS: 34 16:10:29 -25.535839 0.7560
BFGS: 35 16:10:29 -25.558230 0.7268
BFGS: 36 16:10:29 -25.579964 0.6925
BFGS: 37 16:10:29 -25.601013 0.6520
BFGS: 38 16:10:29 -25.621357 0.6045
BFGS: 39 16:10:29 -25.640995 0.5481
BFGS: 40 16:10:29 -25.659983 0.4804
BFGS: 41 16:10:29 -25.678555 0.3970
BFGS: 42 16:10:29 -25.694111 0.3176
BFGS: 43 16:10:29 -25.709084 0.2804
BFGS: 44 16:10:29 -25.724565 0.2956
BFGS: 45 16:10:29 -25.734113 0.2958
BFGS: 46 16:10:29 -25.741664 0.2835
BFGS: 47 16:10:29 -25.747666 0.2629
BFGS: 48 16:10:29 -25.752729 0.2346
BFGS: 49 16:10:29 -25.757807 0.2045
BFGS: 50 16:10:29 -25.768164 0.1937
BFGS: 51 16:10:29 -25.780041 0.1824
BFGS: 52 16:10:29 -25.792372 0.1509
BFGS: 53 16:10:29 -25.802971 0.1041
BFGS: 54 16:10:29 -25.809166 0.0897
BFGS: 55 16:10:29 -25.811402 0.0698
BFGS: 56 16:10:29 -25.811710 0.0585
BFGS: 57 16:10:29 -25.811887 0.0476
BFGS: 58 16:10:29 -25.812015 0.0446
BFGS: 59 16:10:29 -25.812460 0.0377
BFGS: 60 16:10:29 -25.812993 0.0254
BFGS: 61 16:10:29 -25.813455 0.0102
BFGS: 62 16:10:29 -25.813596 0.0058
BFGS: 63 16:10:29 -25.813612 0.0011
BFGS: 64 16:10:29 -25.813613 0.0002
BFGS: 65 16:10:29 -25.813613 0.0000
BFGS: 66 16:10:29 -25.813613 0.0000
BFGS: 67 16:10:29 -25.813613 0.0000
BFGS: 68 16:10:29 -25.813613 0.0000
BFGS: 69 16:10:29 -25.813613 0.0000
BFGS: 70 16:10:29 -25.813613 0.0000
Minimization converged after 70 steps.
Maximum force component: 3.7974784428129746e-09 eV/Angstrom
Maximum stress component: 2.0199402391932646e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O']
basis = [[5.08445505e-32 1.69793225e-33 0.00000000e+00]
[1.09240045e-15 6.30921498e-33 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.44094581e-16 7.50000000e-01 2.50000000e-01]
[5.00000000e-01 2.50000000e-01 2.50000000e-01]
[1.81996554e-15 2.50000000e-01 7.50000000e-01]
[5.00000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar = Cell([[4.878312249048997, 1.2931967142354968e-17, -0.2378398772662042], [1.3696002451200964e-17, 4.884106694838028, -9.458321623307556e-18], [-4.623667232895252, -2.4027483701952515e-17, 5.460840837756958]])
forces = [[ 3.74787007e-30 7.22415155e-31 -2.24773321e-30]
[-1.92415491e-30 -5.10076165e-48 9.38112904e-32]
[-1.82371516e-30 -4.81610104e-31 2.15392192e-30]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.06488816e-26 3.79747844e-09 -7.35401061e-27]
[ 1.06488816e-26 3.79747844e-09 -7.35401061e-27]
[-1.06466918e-26 -3.79747844e-09 7.35442010e-27]
[-1.06481224e-26 -3.79747844e-09 7.35474798e-27]]
stress = [-2.01994024e-10 -1.86524119e-10 -1.65423446e-10 2.86137954e-26
-1.41959641e-10 2.45570883e-26]
energy per atom = -3.226701615520346
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Ag', 'O']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.67439988 0.25 ]]
spacegroup = 15
cell = [[5.2912, 0, 0], [0, 3.9044, 0], [-4.3369317865007, 0, 5.5328042328678]]
=========================================
Step Time Energy fmax
BFGS: 0 16:10:31 -19.710656 2.7765
BFGS: 1 16:10:31 -19.937470 1.9490
BFGS: 2 16:10:31 -20.091406 1.2108
BFGS: 3 16:10:31 -20.192489 1.1187
BFGS: 4 16:10:31 -20.287069 1.0383
BFGS: 5 16:10:31 -20.381754 1.1353
BFGS: 6 16:10:31 -20.473674 1.1192
BFGS: 7 16:10:31 -20.560089 1.0390
BFGS: 8 16:10:31 -20.638364 0.9125
BFGS: 9 16:10:31 -20.706513 0.7514
BFGS: 10 16:10:31 -20.763400 0.7572
BFGS: 11 16:10:31 -20.807995 0.7893
BFGS: 12 16:10:31 -20.840512 0.7973
BFGS: 13 16:10:31 -20.867441 0.7783
BFGS: 14 16:10:31 -20.894416 0.7331
BFGS: 15 16:10:31 -20.923708 0.6669
BFGS: 16 16:10:31 -20.955149 0.7095
BFGS: 17 16:10:31 -20.987569 0.7458
BFGS: 18 16:10:31 -21.019448 0.7551
BFGS: 19 16:10:31 -21.049177 0.7364
BFGS: 20 16:10:31 -21.075194 0.6865
BFGS: 21 16:10:31 -21.096199 0.5964
BFGS: 22 16:10:31 -21.111127 0.4707
BFGS: 23 16:10:31 -21.125528 0.4318
BFGS: 24 16:10:31 -21.146539 0.5316
BFGS: 25 16:10:31 -21.170019 0.7148
BFGS: 26 16:10:31 -21.195104 0.8832
BFGS: 27 16:10:31 -21.221256 1.0441
BFGS: 28 16:10:31 -21.248191 1.2007
BFGS: 29 16:10:31 -21.275771 1.3543
BFGS: 30 16:10:31 -21.303912 1.5051
BFGS: 31 16:10:31 -21.332549 1.6530
BFGS: 32 16:10:31 -21.361629 1.7976
BFGS: 33 16:10:31 -21.391113 1.9385
BFGS: 34 16:10:31 -21.420978 2.0751
BFGS: 35 16:10:31 -21.451224 2.2067
BFGS: 36 16:10:31 -21.481880 2.3325
BFGS: 37 16:10:31 -21.513005 2.4518
BFGS: 38 16:10:31 -21.544703 2.5637
BFGS: 39 16:10:31 -21.577128 2.6672
BFGS: 40 16:10:31 -21.610492 2.7613
BFGS: 41 16:10:31 -21.645078 2.8449
BFGS: 42 16:10:31 -21.681246 2.9168
BFGS: 43 16:10:31 -21.719448 2.9758
BFGS: 44 16:10:31 -21.760235 3.0206
BFGS: 45 16:10:31 -21.804269 3.0499
BFGS: 46 16:10:31 -21.852335 3.0621
BFGS: 47 16:10:31 -21.905354 3.0559
BFGS: 48 16:10:31 -21.964410 3.0298
BFGS: 49 16:10:31 -22.030780 2.9819
BFGS: 50 16:10:31 -22.105987 2.9106
BFGS: 51 16:10:31 -22.191877 2.8137
BFGS: 52 16:10:31 -22.290744 2.6884
BFGS: 53 16:10:31 -22.405538 2.5312
BFGS: 54 16:10:31 -22.540228 2.3369
BFGS: 55 16:10:32 -22.700516 2.0968
BFGS: 56 16:10:32 -22.895462 1.7951
BFGS: 57 16:10:32 -23.142185 1.5093
BFGS: 58 16:10:32 -23.396709 1.2686
BFGS: 59 16:10:32 -23.614401 0.9694
BFGS: 60 16:10:32 -23.741724 0.7056
BFGS: 61 16:10:32 -23.809956 0.5143
BFGS: 62 16:10:32 -23.852986 0.3203
BFGS: 63 16:10:32 -23.871015 0.1891
BFGS: 64 16:10:32 -23.876167 0.1783
BFGS: 65 16:10:32 -23.879048 0.0443
BFGS: 66 16:10:32 -23.879625 0.0330
BFGS: 67 16:10:32 -23.879817 0.0279
BFGS: 68 16:10:32 -23.879877 0.0188
BFGS: 69 16:10:32 -23.879886 0.0161
BFGS: 70 16:10:32 -23.879914 0.0155
BFGS: 71 16:10:32 -23.879948 0.0153
BFGS: 72 16:10:32 -23.879985 0.0095
BFGS: 73 16:10:32 -23.879998 0.0028
BFGS: 74 16:10:32 -23.880000 0.0006
BFGS: 75 16:10:32 -23.880000 0.0000
BFGS: 76 16:10:32 -23.880000 0.0000
BFGS: 77 16:10:32 -23.880000 0.0000
BFGS: 78 16:10:32 -23.880000 0.0000
BFGS: 79 16:10:32 -23.880000 0.0000
BFGS: 80 16:10:32 -23.880000 0.0000
Minimization converged after 80 steps.
Maximum force component: 2.1336304974995795e-10 eV/Angstrom
Maximum stress component: 2.779918986889465e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O']
basis = [[0.00000000e+00 0.00000000e+00 2.30630111e-32]
[1.00000000e+00 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.00000000e+00 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 1.00000000e+00 2.50000000e-01]
[1.00000000e+00 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 7.33990646e-12 7.50000000e-01]]
cellpar = Cell([[5.55491994595265, 1.7388418156513636e-19, 0.41478867077981607], [-2.131809329386018e-18, 3.2160630817318685, 2.0512878463858005e-17], [-4.094346474064461, 3.025816423756976e-17, 4.9607029697832195]])
forces = [[ 1.76711903e-30 -3.96410380e-32 6.77214572e-31]
[-1.09551479e-30 -7.92820761e-32 -8.18026416e-32]
[ 4.03733733e-31 7.92820761e-32 -4.89163079e-31]
[ 8.93647928e-31 7.92820761e-32 3.26384181e-31]
[-1.41430478e-28 2.13363050e-10 1.36088447e-27]
[-1.41156600e-28 2.13363050e-10 1.36090492e-27]
[ 1.41286455e-28 -2.13363050e-10 -1.36141454e-27]
[ 1.41733279e-28 -2.13363050e-10 -1.36125134e-27]]
stress = [-1.22128208e-10 -1.60070270e-10 -7.83687527e-11 -1.62786606e-28
-2.77991899e-10 -2.07791323e-29]
energy per atom = -2.985000002076625
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_mC8_15_a_e, while relaxed is AB_tP4_131_c_e. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_mC8_15_a_e, while relaxed is AB_cF8_225_a_b. Skipping parameter set 1.
No parameter sets in this group successfully added a property instance. Skipping this group.