element(s): ['Si', 'Ti'] AFLOW prototype label: A2B_oC12_63_2c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5905', '3.8478206', '1.0027016', '0.55838833', '0.25006444', '0.89642822'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Ti'] representative atom coordinates = [[0. 0.55838833 0.25 ] [0. 0.25006444 0.25 ] [0. 0.89642822 0.25 ]] spacegroup = 63 cell = [[3.5905, 0, 0], [0, 13.8156, 0], [0, 0, 3.6002]] ========================================= Step Time Energy fmax BFGS: 0 22:37:10 -157.258382 11.7450 BFGS: 1 22:37:10 -159.199363 11.0614 BFGS: 2 22:37:10 -161.041220 10.1777 BFGS: 3 22:37:10 -162.672831 9.2158 BFGS: 4 22:37:10 -164.023698 8.1547 BFGS: 5 22:37:10 -165.119995 7.1184 BFGS: 6 22:37:10 -166.013123 6.1089 BFGS: 7 22:37:10 -166.707499 5.1285 BFGS: 8 22:37:10 -167.223312 4.1714 BFGS: 9 22:37:10 -167.576635 3.2573 BFGS: 10 22:37:10 -167.795868 2.4000 BFGS: 11 22:37:10 -167.916771 1.6430 BFGS: 12 22:37:10 -167.982526 1.0447 BFGS: 13 22:37:10 -168.032524 1.3784 BFGS: 14 22:37:10 -168.084775 1.7799 BFGS: 15 22:37:10 -168.142328 2.1016 BFGS: 16 22:37:10 -168.204556 2.3781 BFGS: 17 22:37:10 -168.270355 2.6238 BFGS: 18 22:37:10 -168.339347 2.8423 BFGS: 19 22:37:10 -168.409986 3.0452 BFGS: 20 22:37:10 -168.482434 3.2276 BFGS: 21 22:37:10 -168.555916 3.3941 BFGS: 22 22:37:10 -168.630541 3.5578 BFGS: 23 22:37:10 -168.705985 3.6982 BFGS: 24 22:37:10 -168.782023 3.8071 BFGS: 25 22:37:10 -168.858394 3.8894 BFGS: 26 22:37:10 -168.936120 3.9712 BFGS: 27 22:37:10 -169.014125 3.9997 BFGS: 28 22:37:10 -169.093938 4.0023 BFGS: 29 22:37:10 -169.175002 3.9651 BFGS: 30 22:37:10 -169.259864 3.8905 BFGS: 31 22:37:10 -169.346776 3.7823 BFGS: 32 22:37:10 -169.440412 3.6165 BFGS: 33 22:37:10 -169.540648 3.3943 BFGS: 34 22:37:10 -169.639936 3.2046 BFGS: 35 22:37:10 -169.740755 3.1285 BFGS: 36 22:37:10 -169.841120 2.9743 BFGS: 37 22:37:10 -169.941757 2.7635 BFGS: 38 22:37:10 -170.040212 2.5189 BFGS: 39 22:37:10 -170.135834 2.2696 BFGS: 40 22:37:10 -170.229115 2.0360 BFGS: 41 22:37:10 -170.321502 1.8266 BFGS: 42 22:37:10 -170.414471 1.6636 BFGS: 43 22:37:10 -170.508126 1.8159 BFGS: 44 22:37:10 -170.604524 2.0379 BFGS: 45 22:37:10 -170.700929 2.2497 BFGS: 46 22:37:10 -170.799726 2.4627 BFGS: 47 22:37:10 -170.898960 2.6685 BFGS: 48 22:37:10 -171.000815 2.8761 BFGS: 49 22:37:10 -171.106200 3.0831 BFGS: 50 22:37:10 -171.214113 3.2870 BFGS: 51 22:37:10 -171.324157 3.4832 BFGS: 52 22:37:10 -171.434675 3.6691 BFGS: 53 22:37:10 -171.545437 3.8453 BFGS: 54 22:37:10 -171.657121 4.0191 BFGS: 55 22:37:11 -171.768300 4.1852 BFGS: 56 22:37:11 -171.879619 4.3561 BFGS: 57 22:37:11 -171.990120 4.5295 BFGS: 58 22:37:11 -172.099858 4.7081 BFGS: 59 22:37:11 -172.205899 4.8806 BFGS: 60 22:37:11 -172.309051 5.0696 BFGS: 61 22:37:11 -172.408697 5.2751 BFGS: 62 22:37:11 -172.503440 5.4960 BFGS: 63 22:37:11 -172.591971 5.7333 BFGS: 64 22:37:11 -172.673249 5.9908 BFGS: 65 22:37:11 -172.745119 6.2592 BFGS: 66 22:37:11 -172.806851 6.5411 BFGS: 67 22:37:11 -172.858495 6.8324 BFGS: 68 22:37:11 -172.900010 7.1480 BFGS: 69 22:37:11 -172.931772 7.4578 BFGS: 70 22:37:11 -172.959194 7.7766 BFGS: 71 22:37:11 -172.990491 8.0966 BFGS: 72 22:37:11 -173.031736 8.4217 BFGS: 73 22:37:11 -173.085792 8.7359 BFGS: 74 22:37:11 -173.150526 9.0507 BFGS: 75 22:37:11 -173.224836 9.3438 BFGS: 76 22:37:11 -173.306947 9.6241 BFGS: 77 22:37:11 -173.396605 9.8909 BFGS: 78 22:37:11 -173.492527 10.1403 BFGS: 79 22:37:11 -173.591536 10.3654 BFGS: 80 22:37:11 -173.697304 10.5858 BFGS: 81 22:37:11 -173.806958 10.7690 BFGS: 82 22:37:11 -173.922933 10.9450 BFGS: 83 22:37:11 -174.043365 11.0829 BFGS: 84 22:37:11 -174.167927 11.1784 BFGS: 85 22:37:11 -174.300273 11.2296 BFGS: 86 22:37:11 -174.442373 11.2339 BFGS: 87 22:37:11 -174.595754 11.1955 BFGS: 88 22:37:11 -174.765275 11.0744 BFGS: 89 22:37:11 -174.962220 10.8580 BFGS: 90 22:37:11 -175.202864 10.5231 BFGS: 91 22:37:11 -175.516684 9.9588 BFGS: 92 22:37:11 -175.898890 9.1834 BFGS: 93 22:37:11 -176.388079 8.1525 BFGS: 94 22:37:11 -177.070188 6.7615 BFGS: 95 22:37:11 -177.642146 6.2374 BFGS: 96 22:37:11 -178.029531 5.8064 BFGS: 97 22:37:11 -178.353603 5.3941 BFGS: 98 22:37:11 -178.639772 4.9891 BFGS: 99 22:37:11 -178.905866 4.5783 BFGS: 100 22:37:11 -179.149864 4.1663 BFGS: 101 22:37:11 -179.383184 3.7822 BFGS: 102 22:37:11 -179.595552 3.5210 BFGS: 103 22:37:11 -179.802970 3.2092 BFGS: 104 22:37:11 -179.986677 2.9162 BFGS: 105 22:37:11 -180.169062 2.5530 BFGS: 106 22:37:11 -180.322214 2.2268 BFGS: 107 22:37:11 -180.476293 2.0668 BFGS: 108 22:37:11 -180.596454 2.0962 BFGS: 109 22:37:11 -180.712597 2.0648 BFGS: 110 22:37:11 -180.790583 1.8370 BFGS: 111 22:37:11 -180.844982 1.3380 BFGS: 112 22:37:11 -180.870506 0.8711 BFGS: 113 22:37:11 -180.900340 0.2362 BFGS: 114 22:37:12 -180.902905 0.0460 BFGS: 115 22:37:12 -180.903033 0.0170 BFGS: 116 22:37:12 -180.903041 0.0078 BFGS: 117 22:37:12 -180.903043 0.0014 BFGS: 118 22:37:12 -180.903043 0.0003 BFGS: 119 22:37:12 -180.903043 0.0000 BFGS: 120 22:37:12 -180.903043 0.0000 BFGS: 121 22:37:12 -180.903043 0.0000 BFGS: 122 22:37:12 -180.903043 0.0000 BFGS: 123 22:37:12 -180.903043 0.0000 BFGS: 124 22:37:12 -180.903043 0.0000 Minimization converged after 124 steps. Maximum force component: 5.478196432231053e-09 eV/Angstrom Maximum stress component: 1.110082531320861e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 5.70167865e-01 2.50000000e-01] [1.43498412e-33 4.29832135e-01 7.50000000e-01] [5.00000000e-01 7.01678647e-02 2.50000000e-01] [5.00000000e-01 9.29832135e-01 7.50000000e-01] [3.66176974e-36 2.82633777e-01 2.50000000e-01] [0.00000000e+00 7.17366223e-01 7.50000000e-01] [5.00000000e-01 7.82633777e-01 2.50000000e-01] [5.00000000e-01 2.17366223e-01 7.50000000e-01] [0.00000000e+00 8.95710513e-01 2.50000000e-01] [6.34142468e-36 1.04289487e-01 7.50000000e-01] [5.00000000e-01 3.95710513e-01 2.50000000e-01] [5.00000000e-01 6.04289487e-01 7.50000000e-01]] cellpar = Cell([[4.293660441220746, 3.3692290912668384e-36, 0.0], [1.8586438443205943e-35, 12.029308266747115, 0.0], [0.0, 0.0, 2.8678705553694166]]) forces = [[-1.64282896e-45 -1.06325352e-09 0.00000000e+00] [ 1.64282896e-45 1.06325352e-09 0.00000000e+00] [ 8.46775216e-31 -1.06325352e-09 0.00000000e+00] [-8.46775216e-31 1.06325352e-09 0.00000000e+00] [-3.79694220e-45 -2.45741476e-09 0.00000000e+00] [ 3.79694220e-45 2.45741476e-09 0.00000000e+00] [-3.79694220e-45 -2.45741476e-09 0.00000000e+00] [ 3.79694220e-45 2.45741476e-09 0.00000000e+00] [ 8.46434047e-45 5.47819643e-09 0.00000000e+00] [-8.46434047e-45 -5.47819643e-09 0.00000000e+00] [ 8.46434047e-45 5.47819643e-09 -1.13117548e-30] [-8.46434047e-45 -5.47819643e-09 1.13117548e-30]] stress = [-1.11008253e-10 4.46410296e-11 4.39190774e-11 0.00000000e+00 0.00000000e+00 7.12915178e-46] energy per atom = -15.07525357708672 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0