element(s):
['Ta']
AFLOW prototype label:
A_tP22_136_af2i
Parameter names:
['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.6664', '0.45007688', '0.60433614', '0.93152738', '0.2588458', '0.87856864', '0.53835909']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta']
representative atom coordinates = [[0. 0. 0. ]
[0.60433614 0.60433614 0. ]
[0.93152738 0.2588458 0. ]
[0.87856864 0.53835909 0. ]]
spacegroup = 136
cell = [[10.6664, 0, 0], [0, 10.6664, 0], [0, 0, 4.8007]]
=========================================
Step Time Energy fmax
BFGS: 0 17:34:09 464.395540 408.4158
BFGS: 1 17:34:09 426.335817 398.5823
BFGS: 2 17:34:10 396.817657 383.4942
BFGS: 3 17:34:10 366.401668 381.3067
BFGS: 4 17:34:10 331.811266 367.3175
BFGS: 5 17:34:10 295.697366 355.3750
BFGS: 6 17:34:10 264.093314 342.6483
BFGS: 7 17:34:10 232.400034 330.8256
BFGS: 8 17:34:10 202.957160 319.2853
BFGS: 9 17:34:10 172.341162 308.0956
BFGS: 10 17:34:10 145.948666 297.2590
BFGS: 11 17:34:10 117.292036 286.8185
BFGS: 12 17:34:10 92.023304 276.7049
BFGS: 13 17:34:10 66.696530 266.9528
BFGS: 14 17:34:10 42.719054 257.4900
BFGS: 15 17:34:10 19.483267 248.3573
BFGS: 16 17:34:10 -2.842445 239.5047
BFGS: 17 17:34:10 -24.328858 230.9485
BFGS: 18 17:34:10 -44.997139 222.6700
BFGS: 19 17:34:10 -64.906204 214.6647
BFGS: 20 17:34:10 -84.055840 206.9108
BFGS: 21 17:34:10 -102.482932 199.4221
BFGS: 22 17:34:10 -120.272696 192.1411
BFGS: 23 17:34:10 -137.345417 185.1043
BFGS: 24 17:34:10 -153.712420 178.3162
BFGS: 25 17:34:10 -169.422353 171.7511
BFGS: 26 17:34:10 -184.518456 165.3955
BFGS: 27 17:34:10 -199.013870 159.2481
BFGS: 28 17:34:10 -212.923928 153.3270
BFGS: 29 17:34:10 -226.303457 147.5693
BFGS: 30 17:34:10 -239.142887 142.0040
BFGS: 31 17:34:10 -251.472334 136.6181
BFGS: 32 17:34:10 -263.288885 131.4038
BFGS: 33 17:34:10 -274.609985 126.3698
BFGS: 34 17:34:10 -285.461803 121.5023
BFGS: 35 17:34:10 -295.862523 116.7849
BFGS: 36 17:34:10 -305.822471 112.2227
BFGS: 37 17:34:10 -315.360865 107.8556
BFGS: 38 17:34:10 -324.464427 103.5993
BFGS: 39 17:34:10 -333.208288 99.4736
BFGS: 40 17:34:10 -341.583510 95.4850
BFGS: 41 17:34:10 -349.586092 91.6253
BFGS: 42 17:34:10 -357.250581 87.8802
BFGS: 43 17:34:10 -364.582220 84.2550
BFGS: 44 17:34:10 -371.583945 80.7464
BFGS: 45 17:34:10 -378.266106 77.3525
BFGS: 46 17:34:10 -384.641227 74.0702
BFGS: 47 17:34:10 -390.729362 70.8911
BFGS: 48 17:34:10 -396.530720 67.8160
BFGS: 49 17:34:10 -402.056284 64.8414
BFGS: 50 17:34:10 -407.317505 61.9831
BFGS: 51 17:34:10 -412.321099 59.1995
BFGS: 52 17:34:10 -417.079963 56.5334
BFGS: 53 17:34:10 -421.599573 53.9300
BFGS: 54 17:34:10 -425.892702 51.4226
BFGS: 55 17:34:10 -429.964462 48.9938
BFGS: 56 17:34:10 -433.827407 46.6479
BFGS: 57 17:34:10 -437.485612 44.3731
BFGS: 58 17:34:10 -440.947966 42.1667
BFGS: 59 17:34:10 -444.223390 40.0312
BFGS: 60 17:34:10 -447.318398 37.9646
BFGS: 61 17:34:10 -450.239380 35.9648
BFGS: 62 17:34:10 -452.992581 34.0296
BFGS: 63 17:34:10 -455.584600 32.1640
BFGS: 64 17:34:10 -458.021243 30.3520
BFGS: 65 17:34:10 -460.307541 28.5991
BFGS: 66 17:34:10 -462.449262 26.9033
BFGS: 67 17:34:10 -464.451901 25.2627
BFGS: 68 17:34:10 -466.320743 23.6755
BFGS: 69 17:34:10 -468.061026 22.1410
BFGS: 70 17:34:10 -469.680175 20.6542
BFGS: 71 17:34:10 -471.179629 19.2164
BFGS: 72 17:34:10 -472.564201 17.8259
BFGS: 73 17:34:10 -473.838556 16.4812
BFGS: 74 17:34:10 -475.008101 15.1801
BFGS: 75 17:34:10 -476.075747 13.9220
BFGS: 76 17:34:10 -477.045677 12.7057
BFGS: 77 17:34:10 -477.921916 11.5297
BFGS: 78 17:34:10 -478.708793 10.3999
BFGS: 79 17:34:10 -479.409629 9.3013
BFGS: 80 17:34:10 -480.028112 8.2393
BFGS: 81 17:34:10 -480.567769 7.2130
BFGS: 82 17:34:11 -481.032047 6.2214
BFGS: 83 17:34:11 -481.424316 5.2635
BFGS: 84 17:34:11 -481.747884 4.3384
BFGS: 85 17:34:11 -482.006016 3.4454
BFGS: 86 17:34:11 -482.201973 2.5838
BFGS: 87 17:34:11 -482.339072 1.7535
BFGS: 88 17:34:11 -482.420917 0.9620
BFGS: 89 17:34:11 -482.452150 0.1963
BFGS: 90 17:34:11 -482.453072 0.1139
BFGS: 91 17:34:11 -482.453511 0.1090
BFGS: 92 17:34:11 -482.454290 0.0581
BFGS: 93 17:34:11 -482.454501 0.0267
BFGS: 94 17:34:11 -482.454534 0.0096
BFGS: 95 17:34:11 -482.454536 0.0075
BFGS: 96 17:34:11 -482.454536 0.0058
BFGS: 97 17:34:11 -482.454537 0.0025
BFGS: 98 17:34:11 -482.454537 0.0009
BFGS: 99 17:34:11 -482.454537 0.0008
BFGS: 100 17:34:11 -482.454537 0.0006
BFGS: 101 17:34:11 -482.454537 0.0005
BFGS: 102 17:34:11 -482.454537 0.0003
BFGS: 103 17:34:11 -482.454537 0.0001
BFGS: 104 17:34:11 -482.454537 0.0001
BFGS: 105 17:34:11 -482.454537 0.0000
BFGS: 106 17:34:11 -482.454537 0.0000
BFGS: 107 17:34:11 -482.454537 0.0000
BFGS: 108 17:34:11 -482.454537 0.0000
BFGS: 109 17:34:11 -482.454537 0.0000
BFGS: 110 17:34:11 -482.454537 0.0000
BFGS: 111 17:34:11 -482.454537 0.0000
BFGS: 112 17:34:11 -482.454537 0.0000
Minimization converged after 112 steps.
Maximum force component: 3.171620845881191e-09 eV/Angstrom
Maximum stress component: 5.7639771540932155e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[6.01754176e-01 6.01754176e-01 0.00000000e+00]
[3.98245824e-01 3.98245824e-01 7.46897153e-33]
[8.98245824e-01 1.01754176e-01 5.00000000e-01]
[1.01754176e-01 8.98245824e-01 5.00000000e-01]
[9.28758325e-01 2.62837082e-01 0.00000000e+00]
[7.12416751e-02 7.37162918e-01 0.00000000e+00]
[2.37162918e-01 4.28758325e-01 5.00000000e-01]
[7.62837082e-01 5.71241675e-01 5.00000000e-01]
[5.71241675e-01 7.62837082e-01 5.00000000e-01]
[4.28758325e-01 2.37162918e-01 5.00000000e-01]
[2.62837082e-01 9.28758325e-01 3.20098780e-33]
[7.37162918e-01 7.12416751e-02 0.00000000e+00]
[8.73504655e-01 5.38530002e-01 0.00000000e+00]
[1.26495345e-01 4.61469998e-01 2.13399186e-33]
[9.61469998e-01 3.73504655e-01 5.00000000e-01]
[3.85300018e-02 6.26495345e-01 5.00000000e-01]
[6.26495345e-01 3.85300018e-02 5.00000000e-01]
[3.73504655e-01 9.61469998e-01 5.00000000e-01]
[5.38530002e-01 8.73504655e-01 1.28039512e-32]
[4.61469998e-01 1.26495345e-01 0.00000000e+00]]
cellpar = Cell([[11.94539504640105, 1.6762032341123225e-34, -1.8765957460236621e-31], [2.203750511370763e-34, 11.94539504640105, 4.131517296877453e-17], [-1.4608535712682324e-31, 1.8330480299146998e-17, 5.77600685758606]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.63063813e-09 2.63063813e-09 9.09736864e-27]
[-2.63063813e-09 -2.63063813e-09 -9.09850776e-27]
[-2.63063813e-09 2.63063813e-09 9.09850776e-27]
[ 2.63063813e-09 -2.63063813e-09 -9.09850776e-27]
[-1.87928748e-09 3.17162085e-09 1.09695881e-26]
[ 1.87928748e-09 -3.17162085e-09 -1.09695881e-26]
[-3.17162085e-09 -1.87928748e-09 -6.49983421e-27]
[ 3.17162085e-09 1.87928748e-09 6.49983421e-27]
[ 1.87928748e-09 3.17162085e-09 1.09695881e-26]
[-1.87928748e-09 -3.17162085e-09 -1.09695881e-26]
[ 3.17162085e-09 -1.87928748e-09 -6.49983421e-27]
[-3.17162085e-09 1.87928748e-09 6.49983421e-27]
[ 5.87530761e-11 -2.88276984e-10 -9.97054797e-28]
[-5.87530761e-11 2.88276984e-10 9.98193914e-28]
[ 2.88276984e-10 5.87530761e-11 2.03207470e-28]
[-2.88276984e-10 -5.87530761e-11 -2.03207470e-28]
[-5.87530761e-11 -2.88276984e-10 -9.98193914e-28]
[ 5.87530761e-11 2.88276984e-10 9.97054797e-28]
[-2.88276984e-10 5.87530761e-11 2.03207470e-28]
[ 2.88276984e-10 -5.87530761e-11 -2.03207470e-28]]
stress = [-1.20993697e-11 -1.20993697e-11 5.76397715e-11 -1.14415024e-26
7.14582265e-34 -1.91804879e-49]
energy per atom = -21.929751670307763
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0