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:
EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_000
==== 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 16:46:05 -167.518574 1.798264
BFGS: 1 16:46:05 -167.747298 1.742447
BFGS: 2 16:46:05 -168.151622 1.624973
BFGS: 3 16:46:05 -168.507323 1.497510
BFGS: 4 16:46:05 -168.817076 1.361273
BFGS: 5 16:46:06 -169.083869 1.217427
BFGS: 6 16:46:06 -169.310994 1.067084
BFGS: 7 16:46:06 -169.501946 0.911354
BFGS: 8 16:46:06 -169.660310 0.751311
BFGS: 9 16:46:06 -169.789659 0.587872
BFGS: 10 16:46:06 -169.893516 0.445364
BFGS: 11 16:46:06 -169.975451 0.438810
BFGS: 12 16:46:06 -170.039465 0.405569
BFGS: 13 16:46:06 -170.091087 0.358286
BFGS: 14 16:46:06 -170.136358 0.328621
BFGS: 15 16:46:06 -170.182390 0.291726
BFGS: 16 16:46:06 -170.236344 0.369582
BFGS: 17 16:46:06 -170.271250 0.404962
BFGS: 18 16:46:06 -170.308481 0.373045
BFGS: 19 16:46:06 -170.358113 0.338952
BFGS: 20 16:46:06 -170.409893 0.361637
BFGS: 21 16:46:06 -170.446299 0.365018
BFGS: 22 16:46:06 -170.474790 0.411932
BFGS: 23 16:46:06 -170.501532 0.384770
BFGS: 24 16:46:07 -170.532245 0.307640
BFGS: 25 16:46:07 -170.558070 0.225562
BFGS: 26 16:46:07 -170.573721 0.226371
BFGS: 27 16:46:07 -170.583916 0.268637
BFGS: 28 16:46:07 -170.595071 0.278490
BFGS: 29 16:46:07 -170.606580 0.249696
BFGS: 30 16:46:07 -170.618198 0.225596
BFGS: 31 16:46:07 -170.631335 0.205019
BFGS: 32 16:46:07 -170.645069 0.164501
BFGS: 33 16:46:07 -170.655392 0.110787
BFGS: 34 16:46:07 -170.661153 0.093979
BFGS: 35 16:46:07 -170.664326 0.083949
BFGS: 36 16:46:07 -170.667471 0.095182
BFGS: 37 16:46:07 -170.670637 0.085397
BFGS: 38 16:46:07 -170.672351 0.058804
BFGS: 39 16:46:07 -170.672915 0.040809
BFGS: 40 16:46:07 -170.673225 0.032412
BFGS: 41 16:46:07 -170.673627 0.030321
BFGS: 42 16:46:08 -170.674008 0.029733
BFGS: 43 16:46:08 -170.674234 0.021858
BFGS: 44 16:46:08 -170.674344 0.016905
BFGS: 45 16:46:08 -170.674449 0.019455
BFGS: 46 16:46:08 -170.674592 0.020694
BFGS: 47 16:46:08 -170.674721 0.017601
BFGS: 48 16:46:08 -170.674794 0.012934
BFGS: 49 16:46:08 -170.674842 0.011673
BFGS: 50 16:46:08 -170.674907 0.012070
BFGS: 51 16:46:08 -170.674994 0.011766
BFGS: 52 16:46:08 -170.675071 0.010074
BFGS: 53 16:46:08 -170.675115 0.009608
BFGS: 54 16:46:08 -170.675142 0.007644
BFGS: 55 16:46:08 -170.675171 0.005950
BFGS: 56 16:46:08 -170.675199 0.004913
BFGS: 57 16:46:08 -170.675215 0.005120
BFGS: 58 16:46:08 -170.675221 0.003849
BFGS: 59 16:46:08 -170.675224 0.002310
BFGS: 60 16:46:08 -170.675226 0.001442
BFGS: 61 16:46:08 -170.675228 0.001642
BFGS: 62 16:46:08 -170.675229 0.001410
BFGS: 63 16:46:08 -170.675229 0.001016
BFGS: 64 16:46:08 -170.675230 0.000816
BFGS: 65 16:46:08 -170.675230 0.000504
BFGS: 66 16:46:08 -170.675230 0.000426
BFGS: 67 16:46:08 -170.675230 0.000362
BFGS: 68 16:46:08 -170.675230 0.000324
BFGS: 69 16:46:08 -170.675230 0.000210
BFGS: 70 16:46:08 -170.675230 0.000096
BFGS: 71 16:46:08 -170.675230 0.000070
BFGS: 72 16:46:08 -170.675230 0.000059
BFGS: 73 16:46:08 -170.675230 0.000037
BFGS: 74 16:46:08 -170.675230 0.000039
BFGS: 75 16:46:08 -170.675230 0.000034
BFGS: 76 16:46:08 -170.675230 0.000025
BFGS: 77 16:46:08 -170.675230 0.000018
BFGS: 78 16:46:09 -170.675230 0.000015
BFGS: 79 16:46:09 -170.675230 0.000010
BFGS: 80 16:46:09 -170.675230 0.000010
BFGS: 81 16:46:09 -170.675230 0.000009
BFGS: 82 16:46:09 -170.675230 0.000009
BFGS: 83 16:46:09 -170.675230 0.000007
BFGS: 84 16:46:09 -170.675230 0.000002
BFGS: 85 16:46:09 -170.675230 0.000000
BFGS: 86 16:46:09 -170.675230 0.000000
BFGS: 87 16:46:09 -170.675230 0.000000
BFGS: 88 16:46:09 -170.675230 0.000000
BFGS: 89 16:46:09 -170.675230 0.000000
BFGS: 90 16:46:09 -170.675230 0.000000
BFGS: 91 16:46:09 -170.675230 0.000000
BFGS: 92 16:46:09 -170.675230 0.000000
BFGS: 93 16:46:09 -170.675230 0.000000
BFGS: 94 16:46:09 -170.675230 0.000000
BFGS: 95 16:46:09 -170.675230 0.000000
BFGS: 96 16:46:09 -170.675230 0.000000
BFGS: 97 16:46:09 -170.675230 0.000000
BFGS: 98 16:46:09 -170.675230 0.000000
BFGS: 99 16:46:09 -170.675230 0.000000
BFGS: 100 16:46:09 -170.675230 0.000000
BFGS: 101 16:46:09 -170.675230 0.000000
BFGS: 102 16:46:09 -170.675230 0.000000
BFGS: 103 16:46:09 -170.675230 0.000000
BFGS: 104 16:46:09 -170.675230 0.000000
BFGS: 105 16:46:09 -170.675230 0.000000
BFGS: 106 16:46:09 -170.675230 0.000000
BFGS: 107 16:46:09 -170.675230 0.000000
BFGS: 108 16:46:09 -170.675230 0.000000
BFGS: 109 16:46:09 -170.675230 0.000000
BFGS: 110 16:46:09 -170.675230 0.000000
BFGS: 111 16:46:09 -170.675230 0.000000
BFGS: 112 16:46:09 -170.675230 0.000000
BFGS: 113 16:46:09 -170.675230 0.000000
BFGS: 114 16:46:09 -170.675230 0.000000
BFGS: 115 16:46:09 -170.675230 0.000000
BFGS: 116 16:46:09 -170.675230 0.000000
BFGS: 117 16:46:09 -170.675230 0.000000
BFGS: 118 16:46:09 -170.675230 0.000000
BFGS: 119 16:46:09 -170.675230 0.000000
BFGS: 120 16:46:09 -170.675230 0.000000
BFGS: 121 16:46:09 -170.675230 0.000000
Minimization converged after 121 steps.
Maximum force component: 9.757220691228299e-09 eV/Angstrom
Maximum stress component: 4.2889713185748404e-11 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 = [[0. 0.5 0.75 ]
[0.5 0. 0.25 ]
[0.73225341 0.85580415 0.25 ]
[0.26774659 0.14419585 0.25 ]
[0.85580415 0.26774659 0.75 ]
[0.14419585 0.73225341 0.75 ]
[0.29905019 0.79556882 0.25 ]
[0.70094981 0.20443118 0.25 ]
[0.79556882 0.70094981 0.75 ]
[0.20443118 0.29905019 0.75 ]
[0.99168281 0.18313761 0.25 ]
[0.00831719 0.81686239 0.25 ]
[0.18313761 0.00831719 0.75 ]
[0.81686239 0.99168281 0.75 ]
[0.45342333 0.36098354 0.25 ]
[0.54657667 0.63901646 0.25 ]
[0.36098354 0.54657667 0.75 ]
[0.63901646 0.45342333 0.75 ]
[0.175217 0.50053944 0.25 ]
[0.824783 0.49946056 0.25 ]
[0.50053944 0.824783 0.75 ]
[0.49946056 0.175217 0.75 ]]
cellpar = Cell([[9.33588256348791, 1.2159152700091717e-18, -5.873286587567441e-35], [-1.2159152700091717e-18, 9.335882563487921, -1.3823219614467172e-18], [3.070845776399572e-35, -7.349960513621424e-19, 4.621166812545156]])
forces = [[-1.84117819e-30 -9.05921089e-28 5.69004183e-09]
[-3.78113183e-44 9.05000500e-28 -5.69004183e-09]
[ 5.83853324e-10 -3.20347854e-09 -1.53689243e-09]
[-5.83853324e-10 3.20347854e-09 -1.53689243e-09]
[-3.20347854e-09 -5.83853324e-10 1.53689243e-09]
[ 3.20347854e-09 5.83853324e-10 1.53689243e-09]
[ 1.40552603e-09 2.86363416e-09 3.84695044e-09]
[-1.40552603e-09 -2.86363416e-09 3.84695044e-09]
[ 2.86363416e-09 -1.40552603e-09 -3.84695044e-09]
[-2.86363416e-09 1.40552603e-09 -3.84695044e-09]
[-2.12414225e-09 6.87753150e-10 -1.18855098e-09]
[ 2.12414225e-09 -6.87753150e-10 -1.18855098e-09]
[ 6.87753150e-10 2.12414225e-09 1.18855098e-09]
[-6.87753150e-10 -2.12414225e-09 1.18855098e-09]
[-5.91267427e-12 6.65124117e-10 9.75722069e-09]
[ 5.91267427e-12 -6.65124117e-10 9.75722069e-09]
[ 6.65124117e-10 5.91267427e-12 -9.75722069e-09]
[-6.65124117e-10 -5.91267427e-12 -9.75722069e-09]
[-4.53415978e-09 4.71858634e-10 -4.43931543e-09]
[ 4.53415978e-09 -4.71858634e-10 -4.43931543e-09]
[ 4.71858634e-10 4.53415978e-09 4.43931543e-09]
[-4.71858634e-10 -4.53415978e-09 4.43931543e-09]]
stress = [ 4.28897132e-11 4.28897132e-11 4.19035520e-13 -6.08731709e-28
-5.71404202e-34 2.27088984e-46]
energy per atom = -7.757965003742459
===============================================
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.