element(s): ['Ag', 'O', 'Ta'] AFLOW prototype label: AB3C_hR10_161_a_b_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5975303', '2.4837861', '0.75047619', '0.99885094', '0.74979817', '0.30434611', '0.19432858'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O', 'Ta'] representative atom coordinates = [[0. 0. 0.75047619] [0.66697388 0.77847818 0.08282429] [0. 0. 0.99885094]] spacegroup = 161 cell = [[5.5975, 0, 0], [-2.79875, 4.8475771976834, 0], [0, 0, 13.9031]] ========================================= Step Time Energy fmax BFGS: 0 10:48:54 -53.614477 74.1238 BFGS: 1 10:48:55 -80.653205 69.2013 BFGS: 2 10:48:55 -108.309103 64.1698 BFGS: 3 10:48:55 -151.481244 56.6856 BFGS: 4 10:48:55 -192.823309 49.5452 BFGS: 5 10:48:55 -232.264569 42.7422 BFGS: 6 10:48:56 -269.440693 37.2009 BFGS: 7 10:48:56 -303.783893 34.6268 BFGS: 8 10:48:56 -334.185753 31.2393 BFGS: 9 10:48:56 -359.702324 27.4531 BFGS: 10 10:48:56 -381.804800 23.5465 BFGS: 11 10:48:56 -401.668704 19.6321 BFGS: 12 10:48:57 -419.554479 16.5051 BFGS: 13 10:48:57 -435.545715 14.9187 BFGS: 14 10:48:57 -449.916238 12.9343 BFGS: 15 10:48:57 -461.975955 11.0181 BFGS: 16 10:48:57 -471.080395 10.0050 BFGS: 17 10:48:57 -478.824733 11.4953 BFGS: 18 10:48:58 -485.770800 12.6590 BFGS: 19 10:48:58 -492.092562 13.5797 BFGS: 20 10:48:58 -497.804173 14.2385 BFGS: 21 10:48:58 -502.809636 14.6478 BFGS: 22 10:48:58 -506.918201 14.7930 BFGS: 23 10:48:58 -509.832754 14.6318 BFGS: 24 10:48:59 -511.338106 14.7240 BFGS: 25 10:48:59 -512.873763 15.1352 BFGS: 26 10:48:59 -514.816763 15.5729 BFGS: 27 10:48:59 -516.550873 15.9870 BFGS: 28 10:48:59 -518.094773 16.4239 BFGS: 29 10:48:59 -519.496259 16.7844 BFGS: 30 10:48:59 -520.793308 17.0678 BFGS: 31 10:48:59 -522.018843 17.2837 BFGS: 32 10:48:59 -523.195227 17.4648 BFGS: 33 10:49:00 -524.338426 17.5968 BFGS: 34 10:49:00 -525.462592 17.6917 BFGS: 35 10:49:00 -526.576679 17.7537 BFGS: 36 10:49:00 -527.687021 17.7871 BFGS: 37 10:49:00 -528.797882 17.7949 BFGS: 38 10:49:00 -529.911966 17.7801 BFGS: 39 10:49:00 -531.030822 17.7449 BFGS: 40 10:49:00 -532.155152 17.6912 BFGS: 41 10:49:00 -533.285044 17.6207 BFGS: 42 10:49:00 -534.420139 17.5347 BFGS: 43 10:49:00 -535.559789 17.4412 BFGS: 44 10:49:00 -536.704446 17.3448 BFGS: 45 10:49:01 -537.851801 17.2177 BFGS: 46 10:49:01 -539.001188 17.0834 BFGS: 47 10:49:01 -540.149692 16.9326 BFGS: 48 10:49:01 -541.297234 16.7710 BFGS: 49 10:49:01 -542.443043 16.5982 BFGS: 50 10:49:01 -543.583573 16.4139 BFGS: 51 10:49:01 -544.719666 16.2194 BFGS: 52 10:49:01 -545.851275 16.0267 BFGS: 53 10:49:01 -546.975449 15.8102 BFGS: 54 10:49:01 -548.092596 15.5836 BFGS: 55 10:49:02 -549.202065 15.3461 BFGS: 56 10:49:02 -550.303514 15.0978 BFGS: 57 10:49:02 -551.396770 14.8387 BFGS: 58 10:49:02 -552.481815 14.6969 BFGS: 59 10:49:02 -553.558830 14.5616 BFGS: 60 10:49:02 -554.628341 14.4240 BFGS: 61 10:49:02 -555.690240 14.2790 BFGS: 62 10:49:02 -556.744849 14.1159 BFGS: 63 10:49:03 -557.792670 13.9547 BFGS: 64 10:49:03 -558.834747 13.7858 BFGS: 65 10:49:03 -559.867945 13.5993 BFGS: 66 10:49:03 -560.896282 13.4111 BFGS: 67 10:49:03 -561.919549 13.2073 BFGS: 68 10:49:03 -562.938313 12.9881 BFGS: 69 10:49:03 -563.954302 12.7561 BFGS: 70 10:49:03 -564.969121 12.5108 BFGS: 71 10:49:03 -565.984849 12.3268 BFGS: 72 10:49:03 -567.004008 12.6588 BFGS: 73 10:49:03 -568.029728 12.9893 BFGS: 74 10:49:04 -569.065281 13.3098 BFGS: 75 10:49:04 -570.115350 13.6232 BFGS: 76 10:49:04 -571.185029 13.9183 BFGS: 77 10:49:04 -572.279604 14.2111 BFGS: 78 10:49:04 -573.405946 14.4928 BFGS: 79 10:49:04 -574.571137 14.7612 BFGS: 80 10:49:04 -575.782998 15.0179 BFGS: 81 10:49:05 -577.049852 15.2592 BFGS: 82 10:49:05 -578.378238 15.4923 BFGS: 83 10:49:05 -579.777013 15.7179 BFGS: 84 10:49:05 -581.254709 15.9321 BFGS: 85 10:49:05 -582.817012 16.1352 BFGS: 86 10:49:05 -584.470280 16.3398 BFGS: 87 10:49:06 -586.218328 16.5412 BFGS: 88 10:49:06 -588.063295 16.7385 BFGS: 89 10:49:06 -590.003981 16.9344 BFGS: 90 10:49:06 -592.038920 17.1249 BFGS: 91 10:49:06 -594.165318 17.3121 BFGS: 92 10:49:06 -596.375248 17.4899 BFGS: 93 10:49:07 -598.663038 17.6616 BFGS: 94 10:49:07 -601.020968 18.0274 BFGS: 95 10:49:07 -603.441792 18.6549 BFGS: 96 10:49:07 -605.917994 19.2660 BFGS: 97 10:49:07 -608.442791 19.9101 BFGS: 98 10:49:08 -611.006450 20.5170 BFGS: 99 10:49:08 -613.603172 21.1605 BFGS: 100 10:49:08 -616.223378 21.7452 BFGS: 101 10:49:08 -618.863394 22.3732 BFGS: 102 10:49:08 -621.511225 22.9198 BFGS: 103 10:49:08 -624.161736 23.5151 BFGS: 104 10:49:09 -626.799785 24.0038 BFGS: 105 10:49:09 -629.421652 24.5473 BFGS: 106 10:49:09 -632.012357 24.9792 BFGS: 107 10:49:09 -634.569540 25.4652 BFGS: 108 10:49:10 -637.078356 25.8221 BFGS: 109 10:49:10 -639.539554 26.2445 BFGS: 110 10:49:10 -641.940944 26.5295 BFGS: 111 10:49:10 -644.287069 26.8919 BFGS: 112 10:49:10 -646.569527 27.1150 BFGS: 113 10:49:10 -648.797584 27.4209 BFGS: 114 10:49:10 -650.966945 27.6010 BFGS: 115 10:49:11 -653.088241 27.8688 BFGS: 116 10:49:11 -655.161472 28.0249 BFGS: 117 10:49:11 -657.199145 28.2641 BFGS: 118 10:49:11 -659.203625 28.4139 BFGS: 119 10:49:11 -661.184522 28.6388 BFGS: 120 10:49:11 -663.147469 28.7927 BFGS: 121 10:49:11 -665.102090 29.0136 BFGS: 122 10:49:12 -667.051588 29.1767 BFGS: 123 10:49:12 -669.005958 29.4061 BFGS: 124 10:49:12 -670.964280 29.5726 BFGS: 125 10:49:12 -672.934603 29.7954 BFGS: 126 10:49:12 -674.918571 29.9627 BFGS: 127 10:49:12 -676.922106 30.1691 BFGS: 128 10:49:12 -678.945178 30.3166 BFGS: 129 10:49:12 -680.994124 30.4944 BFGS: 130 10:49:12 -683.065256 30.5969 BFGS: 131 10:49:12 -685.167422 30.7096 BFGS: 132 10:49:12 -687.301720 30.7274 BFGS: 133 10:49:12 -689.466038 30.7286 BFGS: 134 10:49:12 -691.663978 30.6027 BFGS: 135 10:49:12 -693.904132 30.4119 BFGS: 136 10:49:12 -696.186431 30.0378 BFGS: 137 10:49:12 -698.523924 29.5405 BFGS: 138 10:49:13 -700.916083 28.7495 BFGS: 139 10:49:13 -703.388229 27.6993 BFGS: 140 10:49:13 -705.959318 26.1536 BFGS: 141 10:49:13 -708.694026 25.6484 BFGS: 142 10:49:13 -711.609626 26.3936 BFGS: 143 10:49:13 -714.231532 26.8572 BFGS: 144 10:49:13 -716.810867 26.7516 BFGS: 145 10:49:13 -719.409792 26.2609 BFGS: 146 10:49:13 -722.227534 25.1025 BFGS: 147 10:49:13 -725.105429 23.8123 BFGS: 148 10:49:13 -728.154900 22.0043 BFGS: 149 10:49:13 -731.157491 20.2029 BFGS: 150 10:49:13 -734.127795 18.1540 BFGS: 151 10:49:13 -736.906524 16.1489 BFGS: 152 10:49:13 -739.294725 14.2340 BFGS: 153 10:49:13 -741.346080 12.4442 BFGS: 154 10:49:13 -743.085845 10.7334 BFGS: 155 10:49:13 -744.536425 9.1117 BFGS: 156 10:49:13 -745.715861 7.5713 BFGS: 157 10:49:13 -746.640229 6.1015 BFGS: 158 10:49:13 -747.324352 4.6995 BFGS: 159 10:49:13 -747.784667 3.3959 BFGS: 160 10:49:13 -748.041190 2.1219 BFGS: 161 10:49:13 -748.116946 2.5797 BFGS: 162 10:49:14 -748.129928 2.6741 BFGS: 163 10:49:14 -748.208016 2.8566 BFGS: 164 10:49:14 -748.270538 2.5186 BFGS: 165 10:49:14 -748.342380 1.6229 BFGS: 166 10:49:14 -748.366810 1.9556 BFGS: 167 10:49:14 -748.395615 2.2171 BFGS: 168 10:49:14 -748.449873 2.4032 BFGS: 169 10:49:14 -748.530286 2.3416 BFGS: 170 10:49:14 -748.600626 2.0959 BFGS: 171 10:49:14 -748.664813 1.7669 BFGS: 172 10:49:14 -748.718583 1.3810 BFGS: 173 10:49:14 -748.760557 1.0913 BFGS: 174 10:49:14 -748.787367 0.7502 BFGS: 175 10:49:14 -748.797758 0.3313 BFGS: 176 10:49:14 -748.799197 0.2052 BFGS: 177 10:49:14 -748.800875 0.0383 BFGS: 178 10:49:14 -748.801003 0.0133 BFGS: 179 10:49:14 -748.801011 0.0018 BFGS: 180 10:49:14 -748.801011 0.0003 BFGS: 181 10:49:14 -748.801011 0.0001 BFGS: 182 10:49:14 -748.801011 0.0000 BFGS: 183 10:49:14 -748.801011 0.0000 BFGS: 184 10:49:14 -748.801011 0.0000 BFGS: 185 10:49:14 -748.801011 0.0000 BFGS: 186 10:49:14 -748.801011 0.0000 BFGS: 187 10:49:14 -748.801011 0.0000 BFGS: 188 10:49:14 -748.801011 0.0000 Minimization converged after 188 steps. Maximum force component: 9.104145185582394e-09 eV/Angstrom Maximum stress component: 6.006099294745641e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[2.28590133e-17 4.57180266e-17 7.34450251e-01] [6.86642879e-17 1.37328576e-16 2.34450251e-01] [6.66666667e-01 3.33333333e-01 6.77835847e-02] [6.66666667e-01 3.33333333e-01 5.67783585e-01] [3.33333333e-01 6.66666667e-01 4.01116918e-01] [3.33333333e-01 6.66666667e-01 9.01116918e-01] [9.06842392e-01 8.13684785e-01 1.04005648e-01] [1.86315215e-01 9.31576077e-02 1.04005648e-01] [9.06842392e-01 9.31576077e-02 1.04005648e-01] [1.86315215e-01 9.31576077e-02 6.04005648e-01] [9.06842392e-01 8.13684785e-01 6.04005648e-01] [9.06842392e-01 9.31576077e-02 6.04005648e-01] [5.73509059e-01 1.47018118e-01 4.37338982e-01] [8.52981882e-01 4.26490941e-01 4.37338982e-01] [5.73509059e-01 4.26490941e-01 4.37338982e-01] [8.52981882e-01 4.26490941e-01 9.37338982e-01] [5.73509059e-01 1.47018118e-01 9.37338982e-01] [5.73509059e-01 4.26490941e-01 9.37338982e-01] [2.40175726e-01 4.80351451e-01 7.70672315e-01] [5.19648549e-01 7.59824274e-01 7.70672315e-01] [2.40175726e-01 7.59824274e-01 7.70672315e-01] [5.19648549e-01 7.59824274e-01 2.70672315e-01] [2.40175726e-01 4.80351451e-01 2.70672315e-01] [2.40175726e-01 7.59824274e-01 2.70672315e-01] [1.05266018e-19 2.10532036e-19 9.51332794e-01] [1.23787524e-17 1.83431631e-16 4.51332794e-01] [6.66666667e-01 3.33333333e-01 2.84666127e-01] [6.66666667e-01 3.33333333e-01 7.84666127e-01] [3.33333333e-01 6.66666667e-01 6.17999461e-01] [3.33333333e-01 6.66666667e-01 1.17999461e-01]] cellpar = Cell([[4.720062708714203, -5.018381960854852e-17, 1.2182174684812455e-17], [-2.3600313543571017, 4.0876942132020995, 7.324534868896286e-17], [6.142234967411508e-17, 1.0598728659659326e-15, 14.270288892367914]]) forces = [[-4.50343199e-27 -7.77089349e-26 -1.04628488e-09] [-4.50343199e-27 -7.77089349e-26 -1.04628488e-09] [-4.50343199e-27 -7.77089349e-26 -1.04628488e-09] [-4.50343199e-27 -7.77089349e-26 -1.04628488e-09] [-4.50343199e-27 -7.77089349e-26 -1.04628488e-09] [-4.50343199e-27 -7.77089349e-26 -1.04628488e-09] [-4.54923305e-10 -3.50752806e-09 -2.68595238e-09] [ 3.26507005e-09 1.35978889e-09 -2.68595238e-09] [-2.81014675e-09 2.14773917e-09 -2.68595238e-09] [ 2.81014675e-09 2.14773917e-09 -2.68595238e-09] [ 4.54923305e-10 -3.50752806e-09 -2.68595238e-09] [-3.26507005e-09 1.35978889e-09 -2.68595238e-09] [-4.54923305e-10 -3.50752806e-09 -2.68595238e-09] [ 3.26507005e-09 1.35978889e-09 -2.68595238e-09] [-2.81014675e-09 2.14773917e-09 -2.68595238e-09] [ 2.81014675e-09 2.14773917e-09 -2.68595238e-09] [ 4.54923305e-10 -3.50752806e-09 -2.68595238e-09] [-3.26507005e-09 1.35978889e-09 -2.68595238e-09] [-4.54923305e-10 -3.50752806e-09 -2.68595238e-09] [ 3.26507005e-09 1.35978889e-09 -2.68595238e-09] [-2.81014675e-09 2.14773917e-09 -2.68595238e-09] [ 2.81014675e-09 2.14773917e-09 -2.68595238e-09] [ 4.54923305e-10 -3.50752806e-09 -2.68595238e-09] [-3.26507005e-09 1.35978889e-09 -2.68595238e-09] [ 3.91994106e-26 6.76165207e-25 9.10414519e-09] [ 3.91994106e-26 6.76165207e-25 9.10414519e-09] [ 3.92060301e-26 6.76165207e-25 9.10414519e-09] [ 3.91927911e-26 6.76165207e-25 9.10414519e-09] [ 3.92060301e-26 6.76165207e-25 9.10414519e-09] [ 3.91927911e-26 6.76165207e-25 9.10414519e-09]] stress = [-6.00609929e-10 -6.00609929e-10 2.23293814e-10 5.15529045e-26 5.91588367e-27 7.60959707e-26] energy per atom = -24.960033714367356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_hR10_161_a_b_a, while relaxed is AB3C_hR5_160_a_b_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.