element(s):
['Ta']
AFLOW prototype label:
A_tP22_81_g5h
Parameter names:
['a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.5159', '0.50856987', '0.69063101', '0.73655264', '0.87106122', '0.20569649', '0.29825194', '0.76393071', '0.28219504', '0.98949735', '0.16070732', '0.2857209', '0.43518453', '0.36701579', '0.25223229', '0.15810497', '0.47370384', '0.20017566']
model name:
Sim_LAMMPS_Hybrid_DuanXieGuo_2019_TaHe__SM_016305073020_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta']
representative atom coordinates = [[0. 0.5 0.69063101]
[0.73655264 0.87106122 0.20569649]
[0.29825194 0.76393071 0.28219504]
[0.98949735 0.16070732 0.2857209 ]
[0.43518453 0.36701579 0.25223229]
[0.15810497 0.47370384 0.20017566]]
spacegroup = 81
cell = [[9.5159, 0, 0], [0, 9.5159, 0], [0, 0, 4.8395]]
=========================================
Step Time Energy fmax
BFGS: 0 17:46:23 -167.007312 1.697583
BFGS: 1 17:46:24 -167.262971 1.651985
BFGS: 2 17:46:24 -167.720812 1.539042
BFGS: 3 17:46:25 -168.097515 1.407250
BFGS: 4 17:46:25 -168.401146 1.263209
BFGS: 5 17:46:25 -168.642833 1.110734
BFGS: 6 17:46:25 -168.835170 0.953804
BFGS: 7 17:46:25 -168.990383 0.795552
BFGS: 8 17:46:25 -169.118583 0.637782
BFGS: 9 17:46:25 -169.226940 0.625071
BFGS: 10 17:46:25 -169.319861 0.592616
BFGS: 11 17:46:25 -169.399909 0.519498
BFGS: 12 17:46:25 -169.469241 0.416772
BFGS: 13 17:46:25 -169.532124 0.366934
BFGS: 14 17:46:25 -169.584629 0.364021
BFGS: 15 17:46:25 -169.644123 0.452374
BFGS: 16 17:46:25 -169.689642 0.452814
BFGS: 17 17:46:25 -169.725282 0.351065
BFGS: 18 17:46:25 -169.760038 0.286904
BFGS: 19 17:46:25 -169.789684 0.303259
BFGS: 20 17:46:25 -169.811043 0.307221
BFGS: 21 17:46:25 -169.833462 0.355358
BFGS: 22 17:46:26 -169.861907 0.336805
BFGS: 23 17:46:26 -169.891029 0.253682
BFGS: 24 17:46:26 -169.913230 0.229151
BFGS: 25 17:46:26 -169.924234 0.177765
BFGS: 26 17:46:26 -169.932147 0.206107
BFGS: 27 17:46:26 -169.942419 0.215253
BFGS: 28 17:46:26 -169.953632 0.212312
BFGS: 29 17:46:26 -169.967080 0.214922
BFGS: 30 17:46:26 -169.982210 0.229237
BFGS: 31 17:46:26 -169.996119 0.206076
BFGS: 32 17:46:26 -170.007662 0.172585
BFGS: 33 17:46:26 -170.020048 0.181694
BFGS: 34 17:46:26 -170.032687 0.196104
BFGS: 35 17:46:26 -170.045625 0.190725
BFGS: 36 17:46:26 -170.056156 0.149971
BFGS: 37 17:46:26 -170.061589 0.123892
BFGS: 38 17:46:26 -170.064998 0.110258
BFGS: 39 17:46:26 -170.068408 0.090440
BFGS: 40 17:46:26 -170.071511 0.069727
BFGS: 41 17:46:26 -170.073360 0.050686
BFGS: 42 17:46:26 -170.074157 0.044448
BFGS: 43 17:46:26 -170.074629 0.032275
BFGS: 44 17:46:26 -170.075007 0.025071
BFGS: 45 17:46:27 -170.075169 0.018976
BFGS: 46 17:46:27 -170.075232 0.015186
BFGS: 47 17:46:27 -170.075284 0.011808
BFGS: 48 17:46:27 -170.075351 0.012697
BFGS: 49 17:46:28 -170.075410 0.010964
BFGS: 50 17:46:28 -170.075451 0.011306
BFGS: 51 17:46:29 -170.075491 0.012272
BFGS: 52 17:46:29 -170.075548 0.012149
BFGS: 53 17:46:29 -170.075621 0.011712
BFGS: 54 17:46:29 -170.075686 0.009865
BFGS: 55 17:46:29 -170.075730 0.010523
BFGS: 56 17:46:29 -170.075761 0.009435
BFGS: 57 17:46:29 -170.075785 0.008678
BFGS: 58 17:46:29 -170.075802 0.008798
BFGS: 59 17:46:29 -170.075813 0.008032
BFGS: 60 17:46:30 -170.075822 0.005824
BFGS: 61 17:46:30 -170.075830 0.002863
BFGS: 62 17:46:30 -170.075834 0.002066
BFGS: 63 17:46:30 -170.075835 0.001237
BFGS: 64 17:46:31 -170.075835 0.001348
BFGS: 65 17:46:31 -170.075836 0.001340
BFGS: 66 17:46:31 -170.075836 0.001001
BFGS: 67 17:46:31 -170.075837 0.000641
BFGS: 68 17:46:31 -170.075837 0.000567
BFGS: 69 17:46:32 -170.075837 0.000524
BFGS: 70 17:46:32 -170.075837 0.000406
BFGS: 71 17:46:32 -170.075837 0.000248
BFGS: 72 17:46:32 -170.075837 0.000169
BFGS: 73 17:46:32 -170.075837 0.000098
BFGS: 74 17:46:33 -170.075837 0.000055
BFGS: 75 17:46:33 -170.075837 0.000027
BFGS: 76 17:46:33 -170.075837 0.000016
BFGS: 77 17:46:33 -170.075837 0.000013
BFGS: 78 17:46:33 -170.075837 0.000011
BFGS: 79 17:46:33 -170.075837 0.000008
BFGS: 80 17:46:34 -170.075837 0.000003
BFGS: 81 17:46:34 -170.075837 0.000001
BFGS: 82 17:46:34 -170.075837 0.000000
BFGS: 83 17:46:34 -170.075837 0.000000
BFGS: 84 17:46:34 -170.075837 0.000000
BFGS: 85 17:46:34 -170.075837 0.000000
BFGS: 86 17:46:35 -170.075837 0.000000
BFGS: 87 17:46:35 -170.075837 0.000000
BFGS: 88 17:46:35 -170.075837 0.000000
BFGS: 89 17:46:35 -170.075837 0.000000
BFGS: 90 17:46:35 -170.075837 0.000000
BFGS: 91 17:46:35 -170.075837 0.000000
BFGS: 92 17:46:35 -170.075837 0.000000
BFGS: 93 17:46:35 -170.075837 0.000000
BFGS: 94 17:46:35 -170.075837 0.000000
BFGS: 95 17:46:35 -170.075837 0.000000
BFGS: 96 17:46:35 -170.075837 0.000000
BFGS: 97 17:46:36 -170.075837 0.000000
BFGS: 98 17:46:36 -170.075837 0.000000
BFGS: 99 17:46:36 -170.075837 0.000000
BFGS: 100 17:46:36 -170.075837 0.000000
BFGS: 101 17:46:36 -170.075837 0.000000
BFGS: 102 17:46:36 -170.075837 0.000000
BFGS: 103 17:46:36 -170.075837 0.000000
BFGS: 104 17:46:36 -170.075837 0.000000
BFGS: 105 17:46:36 -170.075837 0.000000
BFGS: 106 17:46:36 -170.075837 0.000000
BFGS: 107 17:46:36 -170.075837 0.000000
BFGS: 108 17:46:36 -170.075837 0.000000
BFGS: 109 17:46:36 -170.075837 0.000000
BFGS: 110 17:46:36 -170.075837 0.000000
BFGS: 111 17:46:36 -170.075837 0.000000
BFGS: 112 17:46:36 -170.075837 0.000000
BFGS: 113 17:46:36 -170.075837 0.000000
Minimization converged after 113 steps.
Maximum force component: 8.885452550721284e-09 eV/Angstrom
Maximum stress component: 5.49855626239684e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta']
basis = [[8.22897610e-35 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 2.05724403e-35 2.50000000e-01]
[7.35378054e-01 8.57661374e-01 2.50000000e-01]
[2.64621946e-01 1.42338626e-01 2.50000000e-01]
[8.57661374e-01 2.64621946e-01 7.50000000e-01]
[1.42338626e-01 7.35378054e-01 7.50000000e-01]
[2.99568457e-01 7.93171164e-01 2.50000000e-01]
[7.00431543e-01 2.06828836e-01 2.50000000e-01]
[7.93171164e-01 7.00431543e-01 7.50000000e-01]
[2.06828836e-01 2.99568457e-01 7.50000000e-01]
[9.90281668e-01 1.83848043e-01 2.50000000e-01]
[9.71833174e-03 8.16151957e-01 2.50000000e-01]
[1.83848043e-01 9.71833174e-03 7.50000000e-01]
[8.16151957e-01 9.90281668e-01 7.50000000e-01]
[4.53939568e-01 3.62476311e-01 2.50000000e-01]
[5.46060432e-01 6.37523689e-01 2.50000000e-01]
[3.62476311e-01 5.46060432e-01 7.50000000e-01]
[6.37523689e-01 4.53939568e-01 7.50000000e-01]
[1.76645705e-01 4.98945723e-01 2.50000000e-01]
[8.23354295e-01 5.01054277e-01 2.50000000e-01]
[4.98945723e-01 8.23354295e-01 7.50000000e-01]
[5.01054277e-01 1.76645705e-01 7.50000000e-01]]
cellpar = Cell([[9.361699049720645, -3.4428643123289888e-18, 1.2326751718245664e-35], [3.4428643123289872e-18, 9.361699049720643, 5.349586140244522e-18], [-7.161354698338481e-36, 2.8098664800749125e-18, 4.620418202422613]])
forces = [[-4.61567399e-31 -5.35261368e-27 -8.80311542e-09]
[-1.36442697e-44 5.35353682e-27 8.80311542e-09]
[-4.68893204e-09 8.48768104e-10 5.63370502e-10]
[ 4.68893204e-09 -8.48768104e-10 5.63370502e-10]
[ 8.48768104e-10 4.68893204e-09 -5.63370502e-10]
[-8.48768104e-10 -4.68893204e-09 -5.63370502e-10]
[-1.12376182e-09 -1.31405186e-09 -8.40608596e-09]
[ 1.12376182e-09 1.31405186e-09 -8.40608596e-09]
[-1.31405186e-09 1.12376182e-09 8.40608596e-09]
[ 1.31405186e-09 -1.12376182e-09 8.40608596e-09]
[ 1.15157479e-09 1.04076550e-09 4.50568322e-09]
[-1.15157479e-09 -1.04076550e-09 4.50568322e-09]
[ 1.04076550e-09 -1.15157479e-09 -4.50568322e-09]
[-1.04076550e-09 1.15157479e-09 -4.50568322e-09]
[-3.86366017e-09 6.69548389e-10 -8.88545255e-09]
[ 3.86366017e-09 -6.69548389e-10 -8.88545255e-09]
[ 6.69548389e-10 3.86366017e-09 8.88545255e-09]
[-6.69548389e-10 -3.86366017e-09 8.88545255e-09]
[ 5.17827361e-09 -5.72647455e-09 6.25756912e-09]
[-5.17827361e-09 5.72647455e-09 6.25756912e-09]
[-5.72647455e-09 -5.17827361e-09 -6.25756912e-09]
[ 5.72647455e-09 5.17827361e-09 -6.25756912e-09]]
stress = [ 5.49855626e-12 5.49855626e-12 6.84007347e-13 -1.61550221e-29
-4.27440586e-34 -9.82549321e-47]
energy per atom = -7.730719860047238
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_tP22_81_g5h, while relaxed is A_tP22_84_c5j. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.