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 09:51:55 464.395540 408.415775 BFGS: 1 09:51:55 426.335817 398.582326 BFGS: 2 09:51:55 396.817657 383.494208 BFGS: 3 09:51:55 366.401668 381.306710 BFGS: 4 09:51:55 331.811266 367.317491 BFGS: 5 09:51:55 295.697366 355.375002 BFGS: 6 09:51:55 264.093314 342.648265 BFGS: 7 09:51:55 232.400034 330.825640 BFGS: 8 09:51:55 202.957160 319.285324 BFGS: 9 09:51:55 172.341162 308.095595 BFGS: 10 09:51:55 145.948666 297.258951 BFGS: 11 09:51:55 117.292036 286.818532 BFGS: 12 09:51:55 92.023304 276.704916 BFGS: 13 09:51:55 66.696530 266.952847 BFGS: 14 09:51:55 42.719054 257.490009 BFGS: 15 09:51:55 19.483267 248.357267 BFGS: 16 09:51:55 -2.842445 239.504731 BFGS: 17 09:51:55 -24.328858 230.948530 BFGS: 18 09:51:55 -44.997139 222.669978 BFGS: 19 09:51:56 -64.906204 214.664673 BFGS: 20 09:51:56 -84.055840 206.910786 BFGS: 21 09:51:56 -102.482932 199.422100 BFGS: 22 09:51:56 -120.272696 192.141142 BFGS: 23 09:51:56 -137.345417 185.104317 BFGS: 24 09:51:56 -153.712420 178.316187 BFGS: 25 09:51:56 -169.422353 171.751101 BFGS: 26 09:51:56 -184.518456 165.395542 BFGS: 27 09:51:56 -199.013870 159.248098 BFGS: 28 09:51:56 -212.923928 153.326975 BFGS: 29 09:51:56 -226.303457 147.569292 BFGS: 30 09:51:56 -239.142887 142.004050 BFGS: 31 09:51:56 -251.472334 136.618108 BFGS: 32 09:51:56 -263.288885 131.403802 BFGS: 33 09:51:56 -274.609985 126.369812 BFGS: 34 09:51:56 -285.461803 121.502346 BFGS: 35 09:51:56 -295.862523 116.784888 BFGS: 36 09:51:56 -305.822471 112.222668 BFGS: 37 09:51:56 -315.360865 107.855641 BFGS: 38 09:51:56 -324.464427 103.599251 BFGS: 39 09:51:57 -333.208288 99.473555 BFGS: 40 09:51:57 -341.583510 95.484985 BFGS: 41 09:51:57 -349.586092 91.625253 BFGS: 42 09:51:57 -357.250581 87.880155 BFGS: 43 09:51:57 -364.582220 84.255013 BFGS: 44 09:51:57 -371.583945 80.746412 BFGS: 45 09:51:58 -378.266106 77.352503 BFGS: 46 09:51:58 -384.641227 74.070202 BFGS: 47 09:51:58 -390.729362 70.891065 BFGS: 48 09:51:58 -396.530720 67.815979 BFGS: 49 09:51:58 -402.056284 64.841436 BFGS: 50 09:51:58 -407.317505 61.983142 BFGS: 51 09:51:58 -412.321099 59.199480 BFGS: 52 09:51:58 -417.079963 56.533427 BFGS: 53 09:51:58 -421.599573 53.929954 BFGS: 54 09:51:58 -425.892702 51.422641 BFGS: 55 09:51:58 -429.964462 48.993774 BFGS: 56 09:51:58 -433.827407 46.647866 BFGS: 57 09:51:58 -437.485612 44.373102 BFGS: 58 09:51:59 -440.947966 42.166683 BFGS: 59 09:51:59 -444.223390 40.031224 BFGS: 60 09:51:59 -447.318398 37.964617 BFGS: 61 09:51:59 -450.239380 35.964764 BFGS: 62 09:51:59 -452.992581 34.029610 BFGS: 63 09:51:59 -455.584600 32.163958 BFGS: 64 09:51:59 -458.021243 30.351978 BFGS: 65 09:51:59 -460.307541 28.599079 BFGS: 66 09:51:59 -462.449262 26.903254 BFGS: 67 09:51:59 -464.451901 25.262658 BFGS: 68 09:51:59 -466.320743 23.675538 BFGS: 69 09:51:59 -468.061026 22.140980 BFGS: 70 09:51:59 -469.680175 20.654183 BFGS: 71 09:52:00 -471.179629 19.216377 BFGS: 72 09:52:00 -472.564201 17.825902 BFGS: 73 09:52:00 -473.838556 16.481219 BFGS: 74 09:52:00 -475.008101 15.180059 BFGS: 75 09:52:00 -476.075747 13.922004 BFGS: 76 09:52:00 -477.045677 12.705659 BFGS: 77 09:52:00 -477.921916 11.529707 BFGS: 78 09:52:00 -478.708793 10.399917 BFGS: 79 09:52:00 -479.409629 9.301273 BFGS: 80 09:52:01 -480.028112 8.239326 BFGS: 81 09:52:01 -480.567769 7.213041 BFGS: 82 09:52:01 -481.032047 6.221410 BFGS: 83 09:52:01 -481.424316 5.263481 BFGS: 84 09:52:01 -481.747884 4.338384 BFGS: 85 09:52:01 -482.006016 3.445357 BFGS: 86 09:52:01 -482.201973 2.583811 BFGS: 87 09:52:01 -482.339072 1.753464 BFGS: 88 09:52:02 -482.420917 0.961972 BFGS: 89 09:52:02 -482.452150 0.196346 BFGS: 90 09:52:02 -482.453072 0.113912 BFGS: 91 09:52:02 -482.453511 0.109014 BFGS: 92 09:52:02 -482.454290 0.058134 BFGS: 93 09:52:03 -482.454501 0.026694 BFGS: 94 09:52:03 -482.454534 0.009647 BFGS: 95 09:52:03 -482.454536 0.007506 BFGS: 96 09:52:03 -482.454536 0.005758 BFGS: 97 09:52:03 -482.454537 0.002460 BFGS: 98 09:52:03 -482.454537 0.000855 BFGS: 99 09:52:04 -482.454537 0.000784 BFGS: 100 09:52:04 -482.454537 0.000646 BFGS: 101 09:52:04 -482.454537 0.000450 BFGS: 102 09:52:04 -482.454537 0.000286 BFGS: 103 09:52:04 -482.454537 0.000140 BFGS: 104 09:52:04 -482.454537 0.000052 BFGS: 105 09:52:05 -482.454537 0.000021 BFGS: 106 09:52:05 -482.454537 0.000015 BFGS: 107 09:52:05 -482.454537 0.000010 BFGS: 108 09:52:05 -482.454537 0.000004 BFGS: 109 09:52:05 -482.454537 0.000002 BFGS: 110 09:52:05 -482.454537 0.000000 BFGS: 111 09:52:05 -482.454537 0.000000 BFGS: 112 09:52:05 -482.454537 0.000000 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