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 16:28:27 -184.108784 14.541377 BFGS: 1 16:28:27 -186.273936 14.566760 BFGS: 2 16:28:27 -188.461749 14.591116 BFGS: 3 16:28:27 -190.699816 14.614250 BFGS: 4 16:28:27 -193.123298 14.732268 BFGS: 5 16:28:27 -195.444509 14.784027 BFGS: 6 16:28:27 -197.769180 14.818175 BFGS: 7 16:28:27 -200.095680 14.845118 BFGS: 8 16:28:27 -202.423074 14.867875 BFGS: 9 16:28:27 -204.750770 14.887792 BFGS: 10 16:28:28 -207.078378 14.905585 BFGS: 11 16:28:28 -209.405659 14.921693 BFGS: 12 16:28:28 -211.732485 14.936393 BFGS: 13 16:28:28 -214.058835 14.949890 BFGS: 14 16:28:28 -216.384790 14.962343 BFGS: 15 16:28:28 -218.710560 14.973856 BFGS: 16 16:28:28 -221.036535 14.984522 BFGS: 17 16:28:28 -223.363404 14.994408 BFGS: 18 16:28:28 -225.692409 15.003569 BFGS: 19 16:28:28 -228.025984 15.012002 BFGS: 20 16:28:28 -230.369376 15.019629 BFGS: 21 16:28:28 -232.734619 15.025956 BFGS: 22 16:28:28 -235.137121 15.029352 BFGS: 23 16:28:28 -237.549803 15.029140 BFGS: 24 16:28:28 -240.016025 15.025072 BFGS: 25 16:28:28 -242.516718 15.017066 BFGS: 26 16:28:28 -245.053195 15.005048 BFGS: 27 16:28:28 -247.620708 14.989262 BFGS: 28 16:28:28 -250.227318 14.969211 BFGS: 29 16:28:28 -252.851046 14.946189 BFGS: 30 16:28:28 -255.542746 14.916934 BFGS: 31 16:28:28 -258.167996 14.890064 BFGS: 32 16:28:28 -260.942471 14.851465 BFGS: 33 16:28:28 -263.770300 14.807007 BFGS: 34 16:28:28 -266.610875 14.759295 BFGS: 35 16:28:28 -269.546521 14.702493 BFGS: 36 16:28:28 -272.380038 14.650170 BFGS: 37 16:28:28 -275.473973 14.576825 BFGS: 38 16:28:28 -278.431787 14.509834 BFGS: 39 16:28:28 -281.690758 14.418095 BFGS: 40 16:28:28 -284.837459 14.330294 BFGS: 41 16:28:28 -288.308698 14.214863 BFGS: 42 16:28:28 -291.457179 14.117939 BFGS: 43 16:28:28 -294.923269 13.994043 BFGS: 44 16:28:28 -298.761073 13.837715 BFGS: 45 16:28:28 -302.342839 13.692373 BFGS: 46 16:28:28 -306.458538 13.502107 BFGS: 47 16:28:28 -309.705102 13.365378 BFGS: 48 16:28:28 -312.570357 13.253477 BFGS: 49 16:28:28 -315.279818 13.151502 BFGS: 50 16:28:28 -317.921226 13.053647 BFGS: 51 16:28:28 -320.524975 12.958070 BFGS: 52 16:28:28 -323.103458 12.864136 BFGS: 53 16:28:28 -325.663501 12.771501 BFGS: 54 16:28:28 -328.210206 12.679832 BFGS: 55 16:28:28 -330.748054 12.588746 BFGS: 56 16:28:28 -333.281253 12.497790 BFGS: 57 16:28:28 -335.813869 12.406450 BFGS: 58 16:28:29 -338.349717 12.314179 BFGS: 59 16:28:29 -340.892456 12.220376 BFGS: 60 16:28:29 -343.445530 12.124413 BFGS: 61 16:28:29 -346.012127 12.025646 BFGS: 62 16:28:29 -348.595193 11.923390 BFGS: 63 16:28:29 -351.197308 11.816955 BFGS: 64 16:28:29 -353.820573 11.705633 BFGS: 65 16:28:29 -356.466495 11.588720 BFGS: 66 16:28:29 -359.135640 11.465522 BFGS: 67 16:28:29 -361.827341 11.335413 BFGS: 68 16:28:29 -364.539175 11.197860 BFGS: 69 16:28:29 -367.266435 11.052517 BFGS: 70 16:28:29 -370.001399 10.899317 BFGS: 71 16:28:29 -372.732870 10.738588 BFGS: 72 16:28:29 -375.445994 10.571171 BFGS: 73 16:28:29 -378.123061 10.398460 BFGS: 74 16:28:29 -380.745466 10.222299 BFGS: 75 16:28:29 -383.296652 10.044727 BFGS: 76 16:28:29 -385.765119 9.867558 BFGS: 77 16:28:29 -388.145892 9.692074 BFGS: 78 16:28:29 -390.440020 9.518879 BFGS: 79 16:28:29 -392.652675 9.348038 BFGS: 80 16:28:29 -394.791175 9.179201 BFGS: 81 16:28:29 -396.863483 9.011835 BFGS: 82 16:28:29 -398.877453 8.845303 BFGS: 83 16:28:29 -400.840266 8.678934 BFGS: 84 16:28:29 -402.758196 8.512149 BFGS: 85 16:28:29 -404.636521 8.344410 BFGS: 86 16:28:29 -406.479337 8.175360 BFGS: 87 16:28:29 -408.289572 8.004839 BFGS: 88 16:28:29 -410.068987 7.832881 BFGS: 89 16:28:29 -411.818231 7.659796 BFGS: 90 16:28:29 -413.536979 7.486107 BFGS: 91 16:28:29 -415.224132 7.312524 BFGS: 92 16:28:29 -416.878031 7.139881 BFGS: 93 16:28:29 -418.496714 6.969005 BFGS: 94 16:28:29 -420.078137 6.800674 BFGS: 95 16:28:29 -421.620353 6.635449 BFGS: 96 16:28:29 -423.121660 6.473686 BFGS: 97 16:28:29 -424.580655 6.315492 BFGS: 98 16:28:29 -425.996236 6.160730 BFGS: 99 16:28:29 -427.367582 6.009095 BFGS: 100 16:28:29 -428.694121 5.860154 BFGS: 101 16:28:29 -429.975468 5.713441 BFGS: 102 16:28:29 -431.211392 5.568508 BFGS: 103 16:28:29 -432.401790 5.424955 BFGS: 104 16:28:29 -433.546707 5.282510 BFGS: 105 16:28:29 -434.646353 5.141004 BFGS: 106 16:28:29 -435.701142 5.000410 BFGS: 107 16:28:30 -436.711748 4.860866 BFGS: 108 16:28:30 -437.679148 4.722582 BFGS: 109 16:28:30 -438.604667 4.585919 BFGS: 110 16:28:30 -439.489993 4.451281 BFGS: 111 16:28:30 -440.337183 4.319123 BFGS: 112 16:28:30 -441.148638 4.189906 BFGS: 113 16:28:30 -441.927074 4.064106 BFGS: 114 16:28:30 -442.675458 3.942115 BFGS: 115 16:28:30 -443.396961 3.824316 BFGS: 116 16:28:30 -444.094903 3.711003 BFGS: 117 16:28:30 -444.772703 3.602447 BFGS: 118 16:28:30 -445.433782 3.498821 BFGS: 119 16:28:30 -446.081506 3.400229 BFGS: 120 16:28:30 -446.719093 3.306716 BFGS: 121 16:28:30 -447.349520 3.218250 BFGS: 122 16:28:30 -447.975459 3.134717 BFGS: 123 16:28:30 -448.599201 3.055937 BFGS: 124 16:28:30 -449.222638 2.981649 BFGS: 125 16:28:30 -449.847257 2.911570 BFGS: 126 16:28:30 -450.474187 2.845382 BFGS: 127 16:28:30 -451.104218 2.782744 BFGS: 128 16:28:30 -451.737865 2.723356 BFGS: 129 16:28:30 -452.375434 2.666871 BFGS: 130 16:28:30 -453.017052 2.613018 BFGS: 131 16:28:30 -453.662737 2.561535 BFGS: 132 16:28:30 -454.312422 2.512233 BFGS: 133 16:28:30 -454.966012 2.464926 BFGS: 134 16:28:30 -455.623391 2.419471 BFGS: 135 16:28:30 -456.284501 2.425231 BFGS: 136 16:28:30 -456.949310 2.469545 BFGS: 137 16:28:30 -457.617878 2.509907 BFGS: 138 16:28:30 -458.290340 2.546479 BFGS: 139 16:28:30 -458.966938 2.579417 BFGS: 140 16:28:30 -459.648000 2.608898 BFGS: 141 16:28:30 -460.333971 2.635055 BFGS: 142 16:28:30 -461.025381 2.657981 BFGS: 143 16:28:30 -461.722863 2.677762 BFGS: 144 16:28:30 -462.427167 2.694449 BFGS: 145 16:28:30 -463.139186 2.708007 BFGS: 146 16:28:30 -463.860026 2.718338 BFGS: 147 16:28:30 -464.591045 2.725290 BFGS: 148 16:28:30 -465.334026 2.728550 BFGS: 149 16:28:30 -466.091300 2.727770 BFGS: 150 16:28:30 -466.865977 2.722406 BFGS: 151 16:28:30 -467.662350 2.711713 BFGS: 152 16:28:30 -468.486281 2.694866 BFGS: 153 16:28:30 -469.346028 2.670681 BFGS: 154 16:28:31 -470.253119 2.637636 BFGS: 155 16:28:31 -471.223931 2.593819 BFGS: 156 16:28:31 -472.281773 2.536661 BFGS: 157 16:28:31 -473.459902 2.581967 BFGS: 158 16:28:31 -474.696192 2.793151 BFGS: 159 16:28:31 -475.938029 3.036451 BFGS: 160 16:28:31 -477.201557 3.309675 BFGS: 161 16:28:31 -478.490990 3.606333 BFGS: 162 16:28:31 -479.800246 3.916553 BFGS: 163 16:28:31 -481.116738 4.228648 BFGS: 164 16:28:31 -482.426220 4.530827 BFGS: 165 16:28:31 -483.716772 4.812789 BFGS: 166 16:28:31 -484.980378 5.066367 BFGS: 167 16:28:31 -486.212445 5.285544 BFGS: 168 16:28:31 -487.410246 5.465925 BFGS: 169 16:28:31 -488.571373 5.604123 BFGS: 170 16:28:31 -489.692565 5.697220 BFGS: 171 16:28:31 -490.766304 5.742171 BFGS: 172 16:28:31 -491.739539 5.737504 BFGS: 173 16:28:31 -492.617285 5.687169 BFGS: 174 16:28:31 -493.405484 5.594683 BFGS: 175 16:28:31 -494.117798 5.464020 BFGS: 176 16:28:31 -494.792284 5.301355 BFGS: 177 16:28:31 -495.532856 5.118492 BFGS: 178 16:28:31 -496.586221 4.934706 BFGS: 179 16:28:31 -497.805407 4.843559 BFGS: 180 16:28:31 -498.830689 4.806073 BFGS: 181 16:28:31 -499.841747 4.750265 BFGS: 182 16:28:31 -500.875807 4.654824 BFGS: 183 16:28:31 -501.948910 4.513438 BFGS: 184 16:28:31 -503.019764 4.330751 BFGS: 185 16:28:31 -503.808836 4.173196 BFGS: 186 16:28:31 -504.467480 4.029692 BFGS: 187 16:28:31 -505.049675 3.893032 BFGS: 188 16:28:31 -505.576650 3.759372 BFGS: 189 16:28:31 -506.057159 3.626609 BFGS: 190 16:28:31 -506.494758 3.493437 BFGS: 191 16:28:31 -506.890964 3.359134 BFGS: 192 16:28:31 -507.246572 3.223268 BFGS: 193 16:28:31 -507.562437 3.085681 BFGS: 194 16:28:31 -507.839914 2.946444 BFGS: 195 16:28:31 -508.081176 2.805909 BFGS: 196 16:28:31 -508.289449 2.664640 BFGS: 197 16:28:31 -508.469297 2.523561 BFGS: 198 16:28:31 -508.626794 2.383998 BFGS: 199 16:28:31 -508.769597 2.247803 BFGS: 200 16:28:31 -508.906825 2.117544 BFGS: 201 16:28:31 -509.048858 1.996869 BFGS: 202 16:28:32 -509.207265 1.891275 BFGS: 203 16:28:32 -509.395215 1.811042 BFGS: 204 16:28:32 -509.626885 1.785401 BFGS: 205 16:28:32 -509.775518 1.884936 BFGS: 206 16:28:32 -509.856930 2.047830 BFGS: 207 16:28:32 -509.901943 2.206637 BFGS: 208 16:28:32 -509.923105 2.308644 BFGS: 209 16:28:32 -509.932468 2.369242 BFGS: 210 16:28:32 -509.936273 2.396159 BFGS: 211 16:28:32 -509.938052 2.411777 BFGS: 212 16:28:32 -509.938786 2.412677 BFGS: 213 16:28:32 -509.939453 2.406665 BFGS: 214 16:28:32 -509.939577 2.401958 BFGS: 215 16:28:32 -509.939661 2.396139 BFGS: 216 16:28:32 -509.939686 2.394458 BFGS: 217 16:28:32 -509.939731 2.390978 BFGS: 218 16:28:32 -509.939769 2.389284 BFGS: 219 16:28:32 -509.939950 2.384272 BFGS: 220 16:28:32 -509.940345 2.377508 BFGS: 221 16:28:32 -509.941450 2.365743 BFGS: 222 16:28:32 -509.944289 2.346773 BFGS: 223 16:28:32 -509.951750 2.315165 BFGS: 224 16:28:32 -509.971213 2.262129 BFGS: 225 16:28:32 -510.022007 2.170924 BFGS: 226 16:28:32 -510.127536 2.049676 BFGS: 227 16:28:32 -510.288484 1.928321 BFGS: 228 16:28:32 -510.512468 1.806947 BFGS: 229 16:28:32 -510.799696 1.685377 BFGS: 230 16:28:32 -511.147908 1.563540 BFGS: 231 16:28:32 -511.554314 1.441478 BFGS: 232 16:28:32 -512.016141 1.319268 BFGS: 233 16:28:32 -512.530710 1.256368 BFGS: 234 16:28:32 -513.094824 1.217478 BFGS: 235 16:28:32 -513.704403 1.167012 BFGS: 236 16:28:32 -514.353672 1.103863 BFGS: 237 16:28:32 -515.034278 1.026552 BFGS: 238 16:28:32 -515.734715 0.933143 BFGS: 239 16:28:32 -516.439376 0.821169 BFGS: 240 16:28:32 -517.127704 0.733547 BFGS: 241 16:28:32 -517.772757 0.679671 BFGS: 242 16:28:32 -518.337233 0.619629 BFGS: 243 16:28:32 -518.725896 0.559404 BFGS: 244 16:28:32 -518.879310 0.508127 BFGS: 245 16:28:32 -518.904700 0.491790 BFGS: 246 16:28:32 -518.944538 0.446977 BFGS: 247 16:28:32 -518.953663 0.434064 BFGS: 248 16:28:32 -518.958592 0.424705 BFGS: 249 16:28:33 -518.960353 0.422394 BFGS: 250 16:28:33 -518.961401 0.419878 BFGS: 251 16:28:33 -518.961738 0.419624 BFGS: 252 16:28:33 -518.964919 0.417469 BFGS: 253 16:28:33 -518.970925 0.423525 BFGS: 254 16:28:33 -518.988550 0.471009 BFGS: 255 16:28:33 -519.030621 0.532394 BFGS: 256 16:28:33 -519.131496 0.599533 BFGS: 257 16:28:33 -519.333626 0.620406 BFGS: 258 16:28:33 -519.570449 0.532189 BFGS: 259 16:28:33 -519.722799 0.412680 BFGS: 260 16:28:33 -519.831629 0.277783 BFGS: 261 16:28:33 -519.898671 0.132150 BFGS: 262 16:28:33 -519.919216 0.009045 BFGS: 263 16:28:33 -519.919403 0.002730 BFGS: 264 16:28:33 -519.919425 0.000102 BFGS: 265 16:28:33 -519.919425 0.000046 BFGS: 266 16:28:33 -519.919425 0.000011 BFGS: 267 16:28:33 -519.919425 0.000002 BFGS: 268 16:28:33 -519.919425 0.000000 BFGS: 269 16:28:33 -519.919425 0.000000 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