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_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== 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 17:19:51 -184.108509 14.651963 BFGS: 1 17:19:52 -186.271057 14.677042 BFGS: 2 17:19:52 -188.455563 14.702012 BFGS: 3 17:19:52 -190.689754 14.726040 BFGS: 4 17:19:52 -193.138230 14.748394 BFGS: 5 17:19:52 -195.403841 14.774550 BFGS: 6 17:19:52 -197.656899 14.805852 BFGS: 7 17:19:53 -199.909891 14.841474 BFGS: 8 17:19:53 -202.167848 14.875193 BFGS: 9 17:19:53 -204.433407 14.902441 BFGS: 10 17:19:54 -206.708186 14.923201 BFGS: 11 17:19:54 -208.993683 14.941818 BFGS: 12 17:19:54 -211.292479 14.961799 BFGS: 13 17:19:54 -213.608446 14.982917 BFGS: 14 17:19:54 -215.947169 15.003184 BFGS: 15 17:19:55 -218.316256 15.021831 BFGS: 16 17:19:55 -220.725658 15.038639 BFGS: 17 17:19:56 -223.186077 15.053217 BFGS: 18 17:19:56 -225.704346 15.063632 BFGS: 19 17:19:57 -228.278447 15.068197 BFGS: 20 17:19:58 -230.901694 15.066221 BFGS: 21 17:19:59 -233.570754 15.057639 BFGS: 22 17:20:00 -236.284173 15.041104 BFGS: 23 17:20:00 -239.043001 15.016785 BFGS: 24 17:20:00 -241.846553 14.983307 BFGS: 25 17:20:01 -244.696277 14.940401 BFGS: 26 17:20:01 -247.589643 14.886849 BFGS: 27 17:20:02 -250.525065 14.821905 BFGS: 28 17:20:03 -253.492587 14.745383 BFGS: 29 17:20:04 -256.442047 14.661596 BFGS: 30 17:20:05 -259.140836 14.599425 BFGS: 31 17:20:06 -261.704286 14.547280 BFGS: 32 17:20:07 -264.222361 14.496503 BFGS: 33 17:20:08 -266.724256 14.443225 BFGS: 34 17:20:09 -269.222669 14.386394 BFGS: 35 17:20:10 -271.720747 14.325126 BFGS: 36 17:20:11 -274.218772 14.259208 BFGS: 37 17:20:11 -276.715580 14.187861 BFGS: 38 17:20:12 -279.208936 14.111922 BFGS: 39 17:20:12 -281.694882 14.031040 BFGS: 40 17:20:12 -284.170298 13.945697 BFGS: 41 17:20:13 -286.632535 13.856153 BFGS: 42 17:20:13 -289.078779 13.763072 BFGS: 43 17:20:14 -291.507927 13.666424 BFGS: 44 17:20:14 -293.919613 13.567087 BFGS: 45 17:20:14 -296.315164 13.464982 BFGS: 46 17:20:14 -298.696642 13.360101 BFGS: 47 17:20:15 -301.066963 13.252200 BFGS: 48 17:20:15 -303.429432 13.141508 BFGS: 49 17:20:16 -305.787184 13.026954 BFGS: 50 17:20:16 -308.142370 12.909659 BFGS: 51 17:20:16 -310.497114 12.789093 BFGS: 52 17:20:17 -312.853287 12.665072 BFGS: 53 17:20:17 -315.210892 12.538360 BFGS: 54 17:20:17 -317.570017 12.408536 BFGS: 55 17:20:17 -319.929563 12.276575 BFGS: 56 17:20:18 -322.289925 12.142140 BFGS: 57 17:20:18 -324.649438 12.005890 BFGS: 58 17:20:18 -327.006975 11.867471 BFGS: 59 17:20:18 -329.362525 11.727410 BFGS: 60 17:20:19 -331.715746 11.585093 BFGS: 61 17:20:19 -334.065798 11.441353 BFGS: 62 17:20:19 -336.412386 11.295765 BFGS: 63 17:20:19 -338.755852 11.147759 BFGS: 64 17:20:20 -341.097084 10.996808 BFGS: 65 17:20:20 -343.435468 10.842433 BFGS: 66 17:20:20 -345.771387 10.685001 BFGS: 67 17:20:20 -348.105247 10.523197 BFGS: 68 17:20:20 -350.438515 10.355577 BFGS: 69 17:20:20 -352.770107 10.181836 BFGS: 70 17:20:20 -355.100180 10.000398 BFGS: 71 17:20:20 -357.426502 9.810350 BFGS: 72 17:20:20 -359.741178 9.614107 BFGS: 73 17:20:20 -362.032662 9.417185 BFGS: 74 17:20:20 -364.289006 9.227044 BFGS: 75 17:20:21 -366.508480 9.045669 BFGS: 76 17:20:21 -368.694569 8.871605 BFGS: 77 17:20:21 -370.849575 8.704501 BFGS: 78 17:20:21 -372.976911 8.541710 BFGS: 79 17:20:21 -375.078833 8.385430 BFGS: 80 17:20:21 -377.157497 8.230506 BFGS: 81 17:20:21 -379.216269 8.081433 BFGS: 82 17:20:22 -381.255582 7.933967 BFGS: 83 17:20:22 -383.278123 7.789801 BFGS: 84 17:20:22 -385.284350 7.645917 BFGS: 85 17:20:22 -387.279118 7.504393 BFGS: 86 17:20:22 -389.261109 7.362493 BFGS: 87 17:20:23 -391.236439 7.223235 BFGS: 88 17:20:23 -393.198400 7.081261 BFGS: 89 17:20:24 -395.160888 6.943359 BFGS: 90 17:20:24 -397.109901 6.801255 BFGS: 91 17:20:24 -399.061690 6.662653 BFGS: 92 17:20:25 -401.005989 6.521613 BFGS: 93 17:20:25 -402.951513 6.380418 BFGS: 94 17:20:26 -404.898964 6.242140 BFGS: 95 17:20:26 -406.844127 6.099364 BFGS: 96 17:20:26 -408.797346 5.957878 BFGS: 97 17:20:26 -410.756061 5.995172 BFGS: 98 17:20:26 -412.716136 6.083211 BFGS: 99 17:20:26 -414.684345 6.153059 BFGS: 100 17:20:26 -416.657905 6.208169 BFGS: 101 17:20:26 -418.638506 6.252258 BFGS: 102 17:20:27 -420.627683 6.273355 BFGS: 103 17:20:27 -422.622169 6.275998 BFGS: 104 17:20:27 -424.622479 6.259959 BFGS: 105 17:20:27 -426.627079 6.219690 BFGS: 106 17:20:27 -428.633167 6.157447 BFGS: 107 17:20:27 -430.638342 6.076683 BFGS: 108 17:20:27 -432.639637 5.974275 BFGS: 109 17:20:27 -434.631010 5.851328 BFGS: 110 17:20:27 -436.608152 5.711750 BFGS: 111 17:20:27 -438.563817 5.557490 BFGS: 112 17:20:27 -440.490949 5.393441 BFGS: 113 17:20:28 -442.381314 5.221407 BFGS: 114 17:20:28 -444.226339 5.042617 BFGS: 115 17:20:28 -446.018209 4.860357 BFGS: 116 17:20:28 -447.748259 4.678861 BFGS: 117 17:20:28 -449.408765 4.496312 BFGS: 118 17:20:28 -450.992809 4.311917 BFGS: 119 17:20:29 -452.494968 4.126897 BFGS: 120 17:20:29 -453.911167 3.940889 BFGS: 121 17:20:29 -455.239928 3.747284 BFGS: 122 17:20:29 -456.481276 3.554143 BFGS: 123 17:20:29 -457.635748 3.354878 BFGS: 124 17:20:30 -458.706367 3.149634 BFGS: 125 17:20:30 -459.695683 2.944774 BFGS: 126 17:20:30 -460.607465 2.737172 BFGS: 127 17:20:30 -461.446268 2.528967 BFGS: 128 17:20:30 -462.218446 2.328463 BFGS: 129 17:20:30 -462.929898 2.130076 BFGS: 130 17:20:30 -463.587710 1.967067 BFGS: 131 17:20:30 -464.199044 1.878104 BFGS: 132 17:20:30 -464.770379 1.797807 BFGS: 133 17:20:31 -465.307534 1.723169 BFGS: 134 17:20:31 -465.815558 1.652253 BFGS: 135 17:20:31 -466.300034 1.586414 BFGS: 136 17:20:31 -466.764485 1.522417 BFGS: 137 17:20:31 -467.213063 1.467956 BFGS: 138 17:20:31 -467.648558 1.421475 BFGS: 139 17:20:32 -468.073568 1.471655 BFGS: 140 17:20:32 -468.491253 1.525124 BFGS: 141 17:20:32 -468.903204 1.577653 BFGS: 142 17:20:32 -469.311075 1.627247 BFGS: 143 17:20:33 -469.716690 1.672653 BFGS: 144 17:20:33 -470.121355 1.715236 BFGS: 145 17:20:34 -470.526245 1.754688 BFGS: 146 17:20:34 -470.932202 1.790564 BFGS: 147 17:20:34 -471.340101 1.823321 BFGS: 148 17:20:34 -471.750713 1.852144 BFGS: 149 17:20:35 -472.164789 1.877156 BFGS: 150 17:20:35 -472.583214 1.900794 BFGS: 151 17:20:35 -473.005353 1.922463 BFGS: 152 17:20:35 -473.430777 1.942109 BFGS: 153 17:20:36 -473.859072 1.958805 BFGS: 154 17:20:36 -474.291171 1.976511 BFGS: 155 17:20:36 -474.724173 1.989723 BFGS: 156 17:20:36 -475.160050 2.002815 BFGS: 157 17:20:36 -475.597138 2.013615 BFGS: 158 17:20:36 -476.034918 2.022245 BFGS: 159 17:20:36 -476.473613 2.029753 BFGS: 160 17:20:36 -476.911326 2.033447 BFGS: 161 17:20:36 -477.348604 2.037142 BFGS: 162 17:20:36 -477.784348 2.082173 BFGS: 163 17:20:37 -478.218034 2.138563 BFGS: 164 17:20:37 -478.649069 2.198042 BFGS: 165 17:20:37 -479.076952 2.250107 BFGS: 166 17:20:37 -479.499712 2.302840 BFGS: 167 17:20:37 -479.916660 2.350348 BFGS: 168 17:20:37 -480.332566 2.394906 BFGS: 169 17:20:37 -480.771680 2.433922 BFGS: 170 17:20:37 -481.243400 2.465642 BFGS: 171 17:20:37 -481.751248 2.490360 BFGS: 172 17:20:38 -482.294529 2.506622 BFGS: 173 17:20:38 -482.875155 2.516893 BFGS: 174 17:20:38 -483.495059 2.521349 BFGS: 175 17:20:38 -484.154801 2.517943 BFGS: 176 17:20:38 -484.852648 2.507534 BFGS: 177 17:20:38 -485.582054 2.495217 BFGS: 178 17:20:38 -486.340300 2.476513 BFGS: 179 17:20:38 -487.112134 2.463988 BFGS: 180 17:20:38 -487.891162 2.452474 BFGS: 181 17:20:38 -488.651419 2.454066 BFGS: 182 17:20:38 -489.378150 2.471222 BFGS: 183 17:20:38 -490.051814 2.504902 BFGS: 184 17:20:38 -490.571658 2.553355 BFGS: 185 17:20:38 -490.979958 2.617215 BFGS: 186 17:20:39 -491.336851 2.713522 BFGS: 187 17:20:39 -491.722472 2.843589 BFGS: 188 17:20:39 -492.046181 2.926243 BFGS: 189 17:20:39 -492.362740 2.976220 BFGS: 190 17:20:39 -492.702927 3.002087 BFGS: 191 17:20:39 -493.095835 3.005372 BFGS: 192 17:20:39 -493.586232 2.974459 BFGS: 193 17:20:39 -494.121028 2.907450 BFGS: 194 17:20:39 -494.686507 2.812194 BFGS: 195 17:20:39 -495.311863 2.693347 BFGS: 196 17:20:40 -496.016561 2.558791 BFGS: 197 17:20:40 -496.810409 2.473019 BFGS: 198 17:20:40 -497.625784 2.466594 BFGS: 199 17:20:41 -498.349010 2.444310 BFGS: 200 17:20:41 -499.030797 2.419473 BFGS: 201 17:20:41 -499.697309 2.388356 BFGS: 202 17:20:41 -500.354676 2.352704 BFGS: 203 17:20:42 -501.004906 2.317590 BFGS: 204 17:20:42 -501.640539 2.270522 BFGS: 205 17:20:42 -502.277228 2.226097 BFGS: 206 17:20:42 -502.889628 2.163863 BFGS: 207 17:20:43 -503.508022 2.109851 BFGS: 208 17:20:43 -504.100508 2.112297 BFGS: 209 17:20:43 -504.693327 2.167611 BFGS: 210 17:20:44 -505.272493 2.223000 BFGS: 211 17:20:44 -505.844439 2.275789 BFGS: 212 17:20:44 -506.390121 2.322614 BFGS: 213 17:20:45 -506.902510 2.360882 BFGS: 214 17:20:45 -507.404305 2.384746 BFGS: 215 17:20:45 -507.926538 2.393631 BFGS: 216 17:20:45 -508.505976 2.378010 BFGS: 217 17:20:46 -509.148894 2.354603 BFGS: 218 17:20:46 -509.875137 2.394431 BFGS: 219 17:20:46 -510.710452 2.398984 BFGS: 220 17:20:46 -511.678691 2.351056 BFGS: 221 17:20:47 -512.799031 2.244897 BFGS: 222 17:20:47 -513.977513 2.074091 BFGS: 223 17:20:47 -515.049993 1.859361 BFGS: 224 17:20:48 -516.022523 1.594701 BFGS: 225 17:20:48 -516.695270 1.373097 BFGS: 226 17:20:48 -517.002240 1.260342 BFGS: 227 17:20:49 -517.223995 1.167235 BFGS: 228 17:20:49 -517.392133 1.076476 BFGS: 229 17:20:49 -517.516963 1.083739 BFGS: 230 17:20:49 -517.606619 1.226227 BFGS: 231 17:20:50 -517.652381 1.292996 BFGS: 232 17:20:50 -517.671312 1.296877 BFGS: 233 17:20:50 -517.682045 1.282012 BFGS: 234 17:20:51 -517.687868 1.257982 BFGS: 235 17:20:51 -517.691298 1.228476 BFGS: 236 17:20:51 -517.692695 1.210514 BFGS: 237 17:20:51 -517.693362 1.192249 BFGS: 238 17:20:52 -517.693429 1.190828 BFGS: 239 17:20:52 -517.693931 1.183629 BFGS: 240 17:20:52 -517.694752 1.176585 BFGS: 241 17:20:52 -517.697264 1.161518 BFGS: 242 17:20:52 -517.703182 1.139155 BFGS: 243 17:20:52 -517.719828 1.096116 BFGS: 244 17:20:53 -517.761203 1.021938 BFGS: 245 17:20:53 -517.860829 0.953445 BFGS: 246 17:20:53 -517.999054 0.969013 BFGS: 247 17:20:53 -518.184052 0.956135 BFGS: 248 17:20:53 -518.407313 0.922648 BFGS: 249 17:20:53 -518.672371 0.859936 BFGS: 250 17:20:54 -518.968661 0.766833 BFGS: 251 17:20:54 -519.290587 0.628918 BFGS: 252 17:20:54 -519.610433 0.417866 BFGS: 253 17:20:55 -519.829132 0.191332 BFGS: 254 17:20:55 -519.863242 0.153258 BFGS: 255 17:20:55 -519.904480 0.161215 BFGS: 256 17:20:55 -519.907597 0.143300 BFGS: 257 17:20:55 -519.913385 0.060827 BFGS: 258 17:20:55 -519.914126 0.057887 BFGS: 259 17:20:55 -519.918842 0.019244 BFGS: 260 17:20:55 -519.919410 0.007325 BFGS: 261 17:20:55 -519.919557 0.000629 BFGS: 262 17:20:55 -519.919558 0.000109 BFGS: 263 17:20:55 -519.919558 0.000004 BFGS: 264 17:20:55 -519.919558 0.000001 BFGS: 265 17:20:55 -519.919558 0.000000 BFGS: 266 17:20:55 -519.919558 0.000000 BFGS: 267 17:20:56 -519.919558 0.000000 Minimization converged after 267 steps. Maximum force component: 8.00717881908625e-10 eV/Angstrom Maximum stress component: 1.707008857063237e-10 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 ] [0.18072722 0.18072722 0.18072722] [0.81927278 0.81927278 0.18072722] [0.81927278 0.18072722 0.81927278] [0.18072722 0.81927278 0.81927278] [0.68072722 0.68072722 0.68072722] [0.31927278 0.31927278 0.68072722] [0.31927278 0.68072722 0.31927278] [0.68072722 0.31927278 0.31927278] [0.35679195 0.35679195 0.96036806] [0.64320805 0.64320805 0.96036806] [0.64320805 0.35679195 0.03963194] [0.35679195 0.64320805 0.03963194] [0.96036806 0.35679195 0.35679195] [0.96036806 0.64320805 0.64320805] [0.03963194 0.64320805 0.35679195] [0.03963194 0.35679195 0.64320805] [0.35679195 0.96036806 0.35679195] [0.64320805 0.96036806 0.64320805] [0.35679195 0.03963194 0.64320805] [0.64320805 0.03963194 0.35679195] [0.85679195 0.85679195 0.46036806] [0.14320805 0.14320805 0.46036806] [0.14320805 0.85679195 0.53963194] [0.85679195 0.14320805 0.53963194] [0.46036806 0.85679195 0.85679195] [0.46036806 0.14320805 0.14320805] [0.53963194 0.14320805 0.85679195] [0.53963194 0.85679195 0.14320805] [0.85679195 0.46036806 0.85679195] [0.14320805 0.46036806 0.14320805] [0.85679195 0.53963194 0.14320805] [0.14320805 0.53963194 0.85679195] [0.09059611 0.09059611 0.71924212] [0.90940389 0.90940389 0.71924212] [0.90940389 0.09059611 0.28075788] [0.09059611 0.90940389 0.28075788] [0.71924212 0.09059611 0.09059611] [0.71924212 0.90940389 0.90940389] [0.28075788 0.90940389 0.09059611] [0.28075788 0.09059611 0.90940389] [0.09059611 0.71924212 0.09059611] [0.90940389 0.71924212 0.90940389] [0.09059611 0.28075788 0.90940389] [0.90940389 0.28075788 0.09059611] [0.59059611 0.59059611 0.21924212] [0.40940389 0.40940389 0.21924212] [0.40940389 0.59059611 0.78075788] [0.59059611 0.40940389 0.78075788] [0.21924212 0.59059611 0.59059611] [0.21924212 0.40940389 0.40940389] [0.78075788 0.40940389 0.59059611] [0.78075788 0.59059611 0.40940389] [0.59059611 0.21924212 0.59059611] [0.40940389 0.21924212 0.40940389] [0.59059611 0.78075788 0.40940389] [0.40940389 0.78075788 0.59059611]] cellpar = Cell([[8.51082931354794, 6.485881242672623e-33, 1.7835667917952955e-33], [1.6313542394385405e-32, 8.51082931354794, 1.7017875125165565e-18], [-1.7827889661589277e-33, 1.7017875125165646e-18, 8.51082931354794]]) forces = [[-1.39872094e-31 -1.39872094e-31 -1.39872094e-31] [-2.79744188e-31 -2.79744188e-31 -2.79744188e-31] [ 5.76909213e-10 5.76909213e-10 5.76909213e-10] [-5.76909213e-10 -5.76909213e-10 5.76909213e-10] [-5.76909213e-10 5.76909213e-10 -5.76909213e-10] [ 5.76909213e-10 -5.76909213e-10 -5.76909213e-10] [ 5.76909213e-10 5.76909213e-10 5.76909213e-10] [-5.76909213e-10 -5.76909213e-10 5.76909213e-10] [-5.76909213e-10 5.76909213e-10 -5.76909213e-10] [ 5.76909213e-10 -5.76909213e-10 -5.76909213e-10] [-7.65978371e-10 -7.65978371e-10 -4.57358842e-10] [ 7.65978371e-10 7.65978371e-10 -4.57358842e-10] [ 7.65978371e-10 -7.65978371e-10 4.57358842e-10] [-7.65978371e-10 7.65978371e-10 4.57358842e-10] [-4.57358842e-10 -7.65978371e-10 -7.65978371e-10] [-4.57358842e-10 7.65978371e-10 7.65978371e-10] [ 4.57358842e-10 7.65978371e-10 -7.65978371e-10] [ 4.57358842e-10 -7.65978371e-10 7.65978371e-10] [-7.65978371e-10 -4.57358842e-10 -7.65978371e-10] [ 7.65978371e-10 -4.57358842e-10 7.65978371e-10] [-7.65978371e-10 4.57358842e-10 7.65978371e-10] [ 7.65978371e-10 4.57358842e-10 -7.65978371e-10] [-7.65978371e-10 -7.65978371e-10 -4.57358842e-10] [ 7.65978371e-10 7.65978371e-10 -4.57358842e-10] [ 7.65978371e-10 -7.65978371e-10 4.57358842e-10] [-7.65978371e-10 7.65978371e-10 4.57358842e-10] [-4.57358842e-10 -7.65978371e-10 -7.65978371e-10] [-4.57358842e-10 7.65978371e-10 7.65978371e-10] [ 4.57358842e-10 7.65978371e-10 -7.65978371e-10] [ 4.57358842e-10 -7.65978371e-10 7.65978371e-10] [-7.65978371e-10 -4.57358842e-10 -7.65978371e-10] [ 7.65978371e-10 -4.57358842e-10 7.65978371e-10] [-7.65978371e-10 4.57358842e-10 7.65978371e-10] [ 7.65978371e-10 4.57358842e-10 -7.65978371e-10] [ 1.65002748e-10 1.65002748e-10 8.00717882e-10] [-1.65002748e-10 -1.65002748e-10 8.00717882e-10] [-1.65002748e-10 1.65002748e-10 -8.00717882e-10] [ 1.65002748e-10 -1.65002748e-10 -8.00717882e-10] [ 8.00717882e-10 1.65002748e-10 1.65002748e-10] [ 8.00717882e-10 -1.65002748e-10 -1.65002748e-10] [-8.00717882e-10 -1.65002748e-10 1.65002748e-10] [-8.00717882e-10 1.65002748e-10 -1.65002748e-10] [ 1.65002748e-10 8.00717882e-10 1.65002748e-10] [-1.65002748e-10 8.00717882e-10 -1.65002748e-10] [ 1.65002748e-10 -8.00717882e-10 -1.65002748e-10] [-1.65002748e-10 -8.00717882e-10 1.65002748e-10] [ 1.65002748e-10 1.65002748e-10 8.00717882e-10] [-1.65002748e-10 -1.65002748e-10 8.00717882e-10] [-1.65002748e-10 1.65002748e-10 -8.00717882e-10] [ 1.65002748e-10 -1.65002748e-10 -8.00717882e-10] [ 8.00717882e-10 1.65002748e-10 1.65002748e-10] [ 8.00717882e-10 -1.65002748e-10 -1.65002748e-10] [-8.00717882e-10 -1.65002748e-10 1.65002748e-10] [-8.00717882e-10 1.65002748e-10 -1.65002748e-10] [ 1.65002748e-10 8.00717882e-10 1.65002748e-10] [-1.65002748e-10 8.00717882e-10 -1.65002748e-10] [ 1.65002748e-10 -8.00717882e-10 -1.65002748e-10] [-1.65002748e-10 -8.00717882e-10 1.65002748e-10]] stress = [ 1.70700886e-10 1.70700886e-10 1.70700886e-10 -2.99798093e-30 9.07560166e-34 1.77930650e-52] energy per atom = -8.964286348825286 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0