element(s): ['Mn'] AFLOW prototype label: A_cI58_217_ac2g Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3576', '0.17674192', '0.86113268', '0.45245414', '0.092385884', '0.7173459'] model name: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.17674192 0.17674192 0.17674192] [0.36113268 0.36113268 0.95245414] [0.09238588 0.09238588 0.7173459 ]] spacegroup = 217 cell = [[10.3576, 0, 0], [0, 10.3576, 0], [0, 0, 10.3576]] ========================================= Step Time Energy fmax BFGS: 0 18:15:38 -184.108784 14.5414 BFGS: 1 18:15:38 -186.273936 14.5668 BFGS: 2 18:15:38 -188.461749 14.5911 BFGS: 3 18:15:38 -190.699816 14.6143 BFGS: 4 18:15:38 -193.123298 14.7323 BFGS: 5 18:15:38 -195.444509 14.7840 BFGS: 6 18:15:38 -197.769180 14.8182 BFGS: 7 18:15:38 -200.095680 14.8451 BFGS: 8 18:15:38 -202.423074 14.8679 BFGS: 9 18:15:38 -204.750770 14.8878 BFGS: 10 18:15:38 -207.078378 14.9056 BFGS: 11 18:15:38 -209.405659 14.9217 BFGS: 12 18:15:38 -211.732485 14.9364 BFGS: 13 18:15:38 -214.058835 14.9499 BFGS: 14 18:15:38 -216.384790 14.9623 BFGS: 15 18:15:38 -218.710560 14.9739 BFGS: 16 18:15:38 -221.036535 14.9845 BFGS: 17 18:15:38 -223.363404 14.9944 BFGS: 18 18:15:39 -225.692409 15.0036 BFGS: 19 18:15:39 -228.025984 15.0120 BFGS: 20 18:15:39 -230.369376 15.0196 BFGS: 21 18:15:39 -232.734619 15.0260 BFGS: 22 18:15:39 -235.137121 15.0294 BFGS: 23 18:15:39 -237.549803 15.0291 BFGS: 24 18:15:39 -240.016025 15.0251 BFGS: 25 18:15:39 -242.516718 15.0171 BFGS: 26 18:15:39 -245.053195 15.0050 BFGS: 27 18:15:39 -247.620708 14.9893 BFGS: 28 18:15:39 -250.227318 14.9692 BFGS: 29 18:15:39 -252.851046 14.9462 BFGS: 30 18:15:39 -255.542746 14.9169 BFGS: 31 18:15:39 -258.167996 14.8901 BFGS: 32 18:15:39 -260.942471 14.8515 BFGS: 33 18:15:39 -263.770300 14.8070 BFGS: 34 18:15:39 -266.610875 14.7593 BFGS: 35 18:15:39 -269.546521 14.7025 BFGS: 36 18:15:39 -272.380038 14.6502 BFGS: 37 18:15:39 -275.473973 14.5768 BFGS: 38 18:15:39 -278.431787 14.5098 BFGS: 39 18:15:39 -281.690758 14.4181 BFGS: 40 18:15:39 -284.837459 14.3303 BFGS: 41 18:15:39 -288.308698 14.2149 BFGS: 42 18:15:39 -291.457179 14.1179 BFGS: 43 18:15:39 -294.923269 13.9940 BFGS: 44 18:15:39 -298.761073 13.8377 BFGS: 45 18:15:39 -302.342839 13.6924 BFGS: 46 18:15:39 -306.458538 13.5021 BFGS: 47 18:15:39 -309.705102 13.3654 BFGS: 48 18:15:39 -312.570357 13.2535 BFGS: 49 18:15:39 -315.279818 13.1515 BFGS: 50 18:15:40 -317.921226 13.0536 BFGS: 51 18:15:40 -320.524975 12.9581 BFGS: 52 18:15:40 -323.103458 12.8641 BFGS: 53 18:15:40 -325.663501 12.7715 BFGS: 54 18:15:40 -328.210206 12.6798 BFGS: 55 18:15:40 -330.748054 12.5887 BFGS: 56 18:15:40 -333.281253 12.4978 BFGS: 57 18:15:40 -335.813869 12.4065 BFGS: 58 18:15:40 -338.349717 12.3142 BFGS: 59 18:15:40 -340.892456 12.2204 BFGS: 60 18:15:40 -343.445530 12.1244 BFGS: 61 18:15:40 -346.012127 12.0256 BFGS: 62 18:15:40 -348.595193 11.9234 BFGS: 63 18:15:40 -351.197308 11.8170 BFGS: 64 18:15:40 -353.820573 11.7056 BFGS: 65 18:15:40 -356.466495 11.5887 BFGS: 66 18:15:40 -359.135640 11.4655 BFGS: 67 18:15:40 -361.827341 11.3354 BFGS: 68 18:15:40 -364.539175 11.1979 BFGS: 69 18:15:40 -367.266435 11.0525 BFGS: 70 18:15:40 -370.001399 10.8993 BFGS: 71 18:15:40 -372.732870 10.7386 BFGS: 72 18:15:40 -375.445994 10.5712 BFGS: 73 18:15:40 -378.123061 10.3985 BFGS: 74 18:15:40 -380.745466 10.2223 BFGS: 75 18:15:40 -383.296652 10.0447 BFGS: 76 18:15:41 -385.765119 9.8676 BFGS: 77 18:15:41 -388.145892 9.6921 BFGS: 78 18:15:41 -390.440020 9.5189 BFGS: 79 18:15:41 -392.652675 9.3480 BFGS: 80 18:15:41 -394.791175 9.1792 BFGS: 81 18:15:41 -396.863483 9.0118 BFGS: 82 18:15:41 -398.877453 8.8453 BFGS: 83 18:15:41 -400.840266 8.6789 BFGS: 84 18:15:41 -402.758196 8.5121 BFGS: 85 18:15:41 -404.636521 8.3444 BFGS: 86 18:15:41 -406.479337 8.1754 BFGS: 87 18:15:41 -408.289572 8.0048 BFGS: 88 18:15:41 -410.068987 7.8329 BFGS: 89 18:15:41 -411.818231 7.6598 BFGS: 90 18:15:41 -413.536979 7.4861 BFGS: 91 18:15:41 -415.224132 7.3125 BFGS: 92 18:15:41 -416.878031 7.1399 BFGS: 93 18:15:41 -418.496714 6.9690 BFGS: 94 18:15:41 -420.078137 6.8007 BFGS: 95 18:15:41 -421.620353 6.6354 BFGS: 96 18:15:41 -423.121660 6.4737 BFGS: 97 18:15:41 -424.580655 6.3155 BFGS: 98 18:15:41 -425.996236 6.1607 BFGS: 99 18:15:41 -427.367582 6.0091 BFGS: 100 18:15:41 -428.694121 5.8602 BFGS: 101 18:15:41 -429.975468 5.7134 BFGS: 102 18:15:41 -431.211392 5.5685 BFGS: 103 18:15:41 -432.401790 5.4250 BFGS: 104 18:15:41 -433.546707 5.2825 BFGS: 105 18:15:41 -434.646353 5.1410 BFGS: 106 18:15:41 -435.701142 5.0004 BFGS: 107 18:15:41 -436.711748 4.8609 BFGS: 108 18:15:41 -437.679148 4.7226 BFGS: 109 18:15:41 -438.604667 4.5859 BFGS: 110 18:15:41 -439.489993 4.4513 BFGS: 111 18:15:41 -440.337183 4.3191 BFGS: 112 18:15:41 -441.148638 4.1899 BFGS: 113 18:15:41 -441.927074 4.0641 BFGS: 114 18:15:41 -442.675458 3.9421 BFGS: 115 18:15:42 -443.396961 3.8243 BFGS: 116 18:15:42 -444.094903 3.7110 BFGS: 117 18:15:42 -444.772703 3.6024 BFGS: 118 18:15:42 -445.433782 3.4988 BFGS: 119 18:15:42 -446.081506 3.4002 BFGS: 120 18:15:42 -446.719093 3.3067 BFGS: 121 18:15:42 -447.349520 3.2182 BFGS: 122 18:15:42 -447.975459 3.1347 BFGS: 123 18:15:42 -448.599201 3.0559 BFGS: 124 18:15:42 -449.222638 2.9816 BFGS: 125 18:15:42 -449.847257 2.9116 BFGS: 126 18:15:42 -450.474187 2.8454 BFGS: 127 18:15:42 -451.104218 2.7827 BFGS: 128 18:15:42 -451.737865 2.7234 BFGS: 129 18:15:42 -452.375434 2.6669 BFGS: 130 18:15:42 -453.017052 2.6130 BFGS: 131 18:15:42 -453.662737 2.5615 BFGS: 132 18:15:42 -454.312422 2.5122 BFGS: 133 18:15:42 -454.966012 2.4649 BFGS: 134 18:15:42 -455.623391 2.4195 BFGS: 135 18:15:42 -456.284501 2.4252 BFGS: 136 18:15:42 -456.949310 2.4695 BFGS: 137 18:15:42 -457.617878 2.5099 BFGS: 138 18:15:42 -458.290340 2.5465 BFGS: 139 18:15:42 -458.966938 2.5794 BFGS: 140 18:15:42 -459.648000 2.6089 BFGS: 141 18:15:42 -460.333971 2.6351 BFGS: 142 18:15:42 -461.025381 2.6580 BFGS: 143 18:15:43 -461.722863 2.6778 BFGS: 144 18:15:43 -462.427167 2.6944 BFGS: 145 18:15:43 -463.139186 2.7080 BFGS: 146 18:15:43 -463.860026 2.7183 BFGS: 147 18:15:43 -464.591045 2.7253 BFGS: 148 18:15:43 -465.334026 2.7285 BFGS: 149 18:15:43 -466.091300 2.7278 BFGS: 150 18:15:43 -466.865977 2.7224 BFGS: 151 18:15:43 -467.662350 2.7117 BFGS: 152 18:15:43 -468.486281 2.6949 BFGS: 153 18:15:43 -469.346028 2.6707 BFGS: 154 18:15:43 -470.253119 2.6376 BFGS: 155 18:15:43 -471.223931 2.5938 BFGS: 156 18:15:43 -472.281773 2.5367 BFGS: 157 18:15:43 -473.459902 2.5820 BFGS: 158 18:15:43 -474.696192 2.7932 BFGS: 159 18:15:43 -475.938029 3.0365 BFGS: 160 18:15:43 -477.201557 3.3097 BFGS: 161 18:15:43 -478.490990 3.6063 BFGS: 162 18:15:43 -479.800246 3.9166 BFGS: 163 18:15:43 -481.116738 4.2286 BFGS: 164 18:15:43 -482.426220 4.5308 BFGS: 165 18:15:43 -483.716772 4.8128 BFGS: 166 18:15:43 -484.980378 5.0664 BFGS: 167 18:15:43 -486.212445 5.2855 BFGS: 168 18:15:44 -487.410246 5.4659 BFGS: 169 18:15:44 -488.571373 5.6041 BFGS: 170 18:15:44 -489.692565 5.6972 BFGS: 171 18:15:44 -490.766304 5.7422 BFGS: 172 18:15:44 -491.739539 5.7375 BFGS: 173 18:15:44 -492.617285 5.6872 BFGS: 174 18:15:44 -493.405484 5.5947 BFGS: 175 18:15:44 -494.117798 5.4640 BFGS: 176 18:15:44 -494.792284 5.3014 BFGS: 177 18:15:44 -495.532856 5.1185 BFGS: 178 18:15:44 -496.586221 4.9347 BFGS: 179 18:15:44 -497.805407 4.8436 BFGS: 180 18:15:44 -498.830689 4.8061 BFGS: 181 18:15:44 -499.841747 4.7503 BFGS: 182 18:15:44 -500.875807 4.6548 BFGS: 183 18:15:44 -501.948910 4.5134 BFGS: 184 18:15:44 -503.019764 4.3308 BFGS: 185 18:15:45 -503.808836 4.1732 BFGS: 186 18:15:45 -504.467480 4.0297 BFGS: 187 18:15:45 -505.049675 3.8930 BFGS: 188 18:15:45 -505.576650 3.7594 BFGS: 189 18:15:45 -506.057159 3.6266 BFGS: 190 18:15:45 -506.494758 3.4934 BFGS: 191 18:15:45 -506.890964 3.3591 BFGS: 192 18:15:45 -507.246572 3.2233 BFGS: 193 18:15:45 -507.562437 3.0857 BFGS: 194 18:15:45 -507.839914 2.9464 BFGS: 195 18:15:45 -508.081176 2.8059 BFGS: 196 18:15:45 -508.289449 2.6646 BFGS: 197 18:15:45 -508.469297 2.5236 BFGS: 198 18:15:45 -508.626794 2.3840 BFGS: 199 18:15:45 -508.769597 2.2478 BFGS: 200 18:15:45 -508.906825 2.1175 BFGS: 201 18:15:45 -509.048858 1.9969 BFGS: 202 18:15:45 -509.207265 1.8913 BFGS: 203 18:15:45 -509.395215 1.8110 BFGS: 204 18:15:45 -509.626885 1.7854 BFGS: 205 18:15:45 -509.775518 1.8849 BFGS: 206 18:15:45 -509.856930 2.0478 BFGS: 207 18:15:45 -509.901943 2.2066 BFGS: 208 18:15:45 -509.923105 2.3086 BFGS: 209 18:15:45 -509.932468 2.3692 BFGS: 210 18:15:45 -509.936273 2.3962 BFGS: 211 18:15:45 -509.938052 2.4118 BFGS: 212 18:15:45 -509.938786 2.4127 BFGS: 213 18:15:45 -509.939453 2.4067 BFGS: 214 18:15:45 -509.939577 2.4020 BFGS: 215 18:15:45 -509.939661 2.3961 BFGS: 216 18:15:46 -509.939686 2.3945 BFGS: 217 18:15:46 -509.939731 2.3910 BFGS: 218 18:15:46 -509.939769 2.3893 BFGS: 219 18:15:46 -509.939950 2.3843 BFGS: 220 18:15:46 -509.940345 2.3775 BFGS: 221 18:15:46 -509.941450 2.3657 BFGS: 222 18:15:46 -509.944289 2.3468 BFGS: 223 18:15:46 -509.951750 2.3152 BFGS: 224 18:15:46 -509.971213 2.2621 BFGS: 225 18:15:46 -510.022007 2.1709 BFGS: 226 18:15:46 -510.127536 2.0497 BFGS: 227 18:15:46 -510.288484 1.9283 BFGS: 228 18:15:46 -510.512468 1.8069 BFGS: 229 18:15:46 -510.799696 1.6854 BFGS: 230 18:15:46 -511.147908 1.5635 BFGS: 231 18:15:46 -511.554314 1.4415 BFGS: 232 18:15:46 -512.016141 1.3193 BFGS: 233 18:15:46 -512.530710 1.2564 BFGS: 234 18:15:46 -513.094824 1.2175 BFGS: 235 18:15:46 -513.704403 1.1670 BFGS: 236 18:15:46 -514.353672 1.1039 BFGS: 237 18:15:47 -515.034278 1.0266 BFGS: 238 18:15:47 -515.734715 0.9331 BFGS: 239 18:15:47 -516.439376 0.8212 BFGS: 240 18:15:47 -517.127704 0.7335 BFGS: 241 18:15:47 -517.772757 0.6797 BFGS: 242 18:15:47 -518.337233 0.6196 BFGS: 243 18:15:47 -518.725896 0.5594 BFGS: 244 18:15:47 -518.879310 0.5081 BFGS: 245 18:15:47 -518.904700 0.4918 BFGS: 246 18:15:47 -518.944538 0.4470 BFGS: 247 18:15:47 -518.953663 0.4341 BFGS: 248 18:15:47 -518.958592 0.4247 BFGS: 249 18:15:47 -518.960353 0.4224 BFGS: 250 18:15:48 -518.961401 0.4199 BFGS: 251 18:15:48 -518.961738 0.4196 BFGS: 252 18:15:48 -518.964919 0.4175 BFGS: 253 18:15:48 -518.970925 0.4235 BFGS: 254 18:15:48 -518.988550 0.4710 BFGS: 255 18:15:48 -519.030621 0.5324 BFGS: 256 18:15:48 -519.131496 0.5995 BFGS: 257 18:15:48 -519.333626 0.6204 BFGS: 258 18:15:48 -519.570449 0.5322 BFGS: 259 18:15:48 -519.722799 0.4127 BFGS: 260 18:15:48 -519.831629 0.2778 BFGS: 261 18:15:48 -519.898671 0.1322 BFGS: 262 18:15:48 -519.919216 0.0090 BFGS: 263 18:15:49 -519.919403 0.0027 BFGS: 264 18:15:49 -519.919425 0.0001 BFGS: 265 18:15:49 -519.919425 0.0000 BFGS: 266 18:15:49 -519.919425 0.0000 BFGS: 267 18:15:49 -519.919425 0.0000 BFGS: 268 18:15:49 -519.919425 0.0000 BFGS: 269 18:15:49 -519.919425 0.0000 Minimization converged after 269 steps. Maximum force component: 2.619263123052208e-09 eV/Angstrom Maximum stress component: 6.63360983537308e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.18072567 0.18072567 0.18072567] [0.81927433 0.81927433 0.18072567] [0.81927433 0.18072567 0.81927433] [0.18072567 0.81927433 0.81927433] [0.68072567 0.68072567 0.68072567] [0.31927433 0.31927433 0.68072567] [0.31927433 0.68072567 0.31927433] [0.68072567 0.31927433 0.31927433] [0.35679514 0.35679514 0.96037076] [0.64320486 0.64320486 0.96037076] [0.64320486 0.35679514 0.03962924] [0.35679514 0.64320486 0.03962924] [0.96037076 0.35679514 0.35679514] [0.96037076 0.64320486 0.64320486] [0.03962924 0.64320486 0.35679514] [0.03962924 0.35679514 0.64320486] [0.35679514 0.96037076 0.35679514] [0.64320486 0.96037076 0.64320486] [0.35679514 0.03962924 0.64320486] [0.64320486 0.03962924 0.35679514] [0.85679514 0.85679514 0.46037076] [0.14320486 0.14320486 0.46037076] [0.14320486 0.85679514 0.53962924] [0.85679514 0.14320486 0.53962924] [0.46037076 0.85679514 0.85679514] [0.46037076 0.14320486 0.14320486] [0.53962924 0.14320486 0.85679514] [0.53962924 0.85679514 0.14320486] [0.85679514 0.46037076 0.85679514] [0.14320486 0.46037076 0.14320486] [0.85679514 0.53962924 0.14320486] [0.14320486 0.53962924 0.85679514] [0.09059638 0.09059638 0.71924336] [0.90940362 0.90940362 0.71924336] [0.90940362 0.09059638 0.28075664] [0.09059638 0.90940362 0.28075664] [0.71924336 0.09059638 0.09059638] [0.71924336 0.90940362 0.90940362] [0.28075664 0.90940362 0.09059638] [0.28075664 0.09059638 0.90940362] [0.09059638 0.71924336 0.09059638] [0.90940362 0.71924336 0.90940362] [0.09059638 0.28075664 0.90940362] [0.90940362 0.28075664 0.09059638] [0.59059638 0.59059638 0.21924336] [0.40940362 0.40940362 0.21924336] [0.40940362 0.59059638 0.78075664] [0.59059638 0.40940362 0.78075664] [0.21924336 0.59059638 0.59059638] [0.21924336 0.40940362 0.40940362] [0.78075664 0.40940362 0.59059638] [0.78075664 0.59059638 0.40940362] [0.59059638 0.21924336 0.59059638] [0.40940362 0.21924336 0.40940362] [0.59059638 0.78075664 0.40940362] [0.40940362 0.78075664 0.59059638]] cellpar = Cell([[8.510775392387524, -2.766585810521972e-32, -1.366457731929255e-32], [-1.106946673017367e-31, 8.510775392387524, 1.8975415306833414e-17], [-2.244062471732958e-32, 1.8975415306833444e-17, 8.510775392387524]]) forces = [[-6.99356040e-32 -6.99356040e-32 -6.99356040e-32] [-6.99356040e-32 -6.99356040e-32 -6.99356040e-32] [-1.43651806e-09 -1.43651806e-09 -1.43651806e-09] [ 1.43651806e-09 1.43651806e-09 -1.43651806e-09] [ 1.43651806e-09 -1.43651806e-09 1.43651806e-09] [-1.43651806e-09 1.43651806e-09 1.43651806e-09] [-1.43651806e-09 -1.43651806e-09 -1.43651806e-09] [ 1.43651806e-09 1.43651806e-09 -1.43651806e-09] [ 1.43651806e-09 -1.43651806e-09 1.43651806e-09] [-1.43651806e-09 1.43651806e-09 1.43651806e-09] [ 2.01701508e-10 2.01701508e-10 1.81164258e-09] [-2.01701508e-10 -2.01701508e-10 1.81164258e-09] [-2.01701508e-10 2.01701508e-10 -1.81164258e-09] [ 2.01701508e-10 -2.01701508e-10 -1.81164258e-09] [ 1.81164258e-09 2.01701508e-10 2.01701508e-10] [ 1.81164258e-09 -2.01701508e-10 -2.01701508e-10] [-1.81164258e-09 -2.01701508e-10 2.01701508e-10] [-1.81164258e-09 2.01701508e-10 -2.01701508e-10] [ 2.01701508e-10 1.81164258e-09 2.01701508e-10] [-2.01701508e-10 1.81164258e-09 -2.01701508e-10] [ 2.01701508e-10 -1.81164258e-09 -2.01701508e-10] [-2.01701508e-10 -1.81164258e-09 2.01701508e-10] [ 2.01701508e-10 2.01701508e-10 1.81164258e-09] [-2.01701508e-10 -2.01701508e-10 1.81164258e-09] [-2.01701508e-10 2.01701508e-10 -1.81164258e-09] [ 2.01701508e-10 -2.01701508e-10 -1.81164258e-09] [ 1.81164258e-09 2.01701508e-10 2.01701508e-10] [ 1.81164258e-09 -2.01701508e-10 -2.01701508e-10] [-1.81164258e-09 -2.01701508e-10 2.01701508e-10] [-1.81164258e-09 2.01701508e-10 -2.01701508e-10] [ 2.01701508e-10 1.81164258e-09 2.01701508e-10] [-2.01701508e-10 1.81164258e-09 -2.01701508e-10] [ 2.01701508e-10 -1.81164258e-09 -2.01701508e-10] [-2.01701508e-10 -1.81164258e-09 2.01701508e-10] [ 1.00571167e-09 1.00571167e-09 2.61926312e-09] [-1.00571167e-09 -1.00571167e-09 2.61926312e-09] [-1.00571167e-09 1.00571167e-09 -2.61926312e-09] [ 1.00571167e-09 -1.00571167e-09 -2.61926312e-09] [ 2.61926312e-09 1.00571167e-09 1.00571167e-09] [ 2.61926312e-09 -1.00571167e-09 -1.00571167e-09] [-2.61926312e-09 -1.00571167e-09 1.00571167e-09] [-2.61926312e-09 1.00571167e-09 -1.00571167e-09] [ 1.00571167e-09 2.61926312e-09 1.00571167e-09] [-1.00571167e-09 2.61926312e-09 -1.00571167e-09] [ 1.00571167e-09 -2.61926312e-09 -1.00571167e-09] [-1.00571167e-09 -2.61926312e-09 1.00571167e-09] [ 1.00571167e-09 1.00571167e-09 2.61926312e-09] [-1.00571167e-09 -1.00571167e-09 2.61926312e-09] [-1.00571167e-09 1.00571167e-09 -2.61926312e-09] [ 1.00571167e-09 -1.00571167e-09 -2.61926312e-09] [ 2.61926312e-09 1.00571167e-09 1.00571167e-09] [ 2.61926312e-09 -1.00571167e-09 -1.00571167e-09] [-2.61926312e-09 -1.00571167e-09 1.00571167e-09] [-2.61926312e-09 1.00571167e-09 -1.00571167e-09] [ 1.00571167e-09 2.61926312e-09 1.00571167e-09] [-1.00571167e-09 2.61926312e-09 -1.00571167e-09] [ 1.00571167e-09 -2.61926312e-09 -1.00571167e-09] [-1.00571167e-09 -2.61926312e-09 1.00571167e-09]] stress = [ 6.63360984e-11 6.63360984e-11 6.63360984e-11 -4.02382910e-27 9.07571666e-34 -1.68310572e-50] energy per atom = -8.964128023616565 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0