<div><div>Dear QE experts,</div><div><br></div><div>I am using iron as the surfaces to study the adsorption of several molecules on Fe(100), but the calculations give totally wrong eigenvalues at each kpoints, specifically I find core-level-like orbitals ranging from -90 eV to -40 eV are occupied (red color). I am very confused with the results. Why the ultrasoft pseudopotential that only concerns valence electrons can produce KS orbital levels deep into core states?</div><div><br></div><div><div> k = 0.0000 0.0000 0.0000 ( 11081 PWs) bands (ev):</div><div><br></div><div><font color="#ff0000"> -86.4555 -86.4351 -86.4311 -86.4285 -86.2812 -86.2747 -86.2747 -86.2702</font></div><div><font color="#ff0000"> -85.9366 -85.8723 -85.8316 -85.8230 -85.7994 -85.7994 -85.7952 -85.7876</font></div><div><font color="#ff0000"> -52.5973 -52.5740 -52.5661 -52.5555 -52.4331 -52.4331 -52.4190 -52.4190</font></div><div><font color="#ff0000"> -52.4082 -52.3977 -52.3977 -52.3737 -52.3737 -52.3692 -52.3568 -52.3568</font></div><div><font color="#ff0000"> -52.2944 -52.2926 -52.2895 -52.2895 -52.2382 -52.2382 -52.2276 -52.2190</font></div><div><font color="#ff0000"> -52.0556 -51.9493 -51.9493 -51.9318 -51.9318 -51.9048 -51.9005 -51.8756</font></div><div><font color="#ff0000"> -51.8756 -51.8409 -51.8372 -51.8372 -51.7977 -51.7914 -51.7788 -51.7774</font></div><div><font color="#ff0000"> -51.7692 -51.7692 -51.7414 -51.7414 -51.7363 -51.7295 -51.7246 -51.7246</font></div><div> -20.3815 -10.6421 -5.1658 -4.5260 -4.4959 -4.4959 -2.7828 -2.2296</div><div> -2.2296 -2.2291 -2.1981 -1.9564 -1.9211 -1.9048 -1.8338 -1.5528</div><div> -1.5518 -1.3874 -1.3874 -1.3539 -1.2546 -1.0942 -1.0886 -1.0886</div><div> -0.9799 -0.9799 -0.7835 -0.7835 -0.7688 -0.7418 -0.6932 -0.5970</div><div> -0.5832 -0.5832 -0.2710 -0.2710 -0.2703 -0.1692 -0.1692 -0.1624</div><div> -0.1163 -0.0948 -0.0829 -0.0829 0.0226 0.0226 0.0947 0.0961</div><div> 0.0961 0.1580 0.3102 0.4630 0.5612 0.6474 0.6534 0.6534</div><div> 0.6549 0.7389 0.7508 0.7508 0.7714 0.8988 0.9951 0.9951</div><div> 0.9958 1.0433 1.0513 1.0514 1.0633 1.0658 1.0745 1.1916</div><div> 1.2102 1.2669 1.2669 1.2833 1.3949 1.4355 1.5104 1.5562</div><div> 1.7028 1.7028 1.9613 1.9702 2.0733 2.0733 2.1154 2.1367</div><div> 2.4228 2.4228 2.5083 2.5127 2.8478 2.8478 2.9137 3.1357</div><div> 3.1357 3.9517 4.6210 4.6210 5.3729 5.4815 6.1669 6.4724</div><div> 6.6335 6.6335 7.1807 7.3236 8.3786 8.3786 8.9910 9.1294</div><div> 9.2428 9.4714 9.4714 9.5988 9.6995 9.7955 10.1252 10.3101</div><div> 10.7330 10.7387 10.7415 11.0244 11.0244 11.2414 11.2414 11.6905</div><div> 11.8792 11.9595 11.9898 11.9899 12.0296 12.0924 12.0924 12.3252</div><div> 12.8738 13.1766 13.1766 13.4549 13.5446 13.9843 13.9843 14.1273</div><div> 14.2108 14.2108 14.2360 14.3430 14.5855 14.7269 14.7269 14.9475</div><div> 15.2949 15.2949 15.3500 15.4144 16.0735 16.0870 16.0870 16.3035</div><div> 16.4139 16.4139 16.4399 16.5250 16.5250 16.5695 17.4772 17.5341</div><div> 17.5740 17.7219 17.7761 17.7761 17.9196 18.0882 18.1237 18.1237</div></div><div>...</div><div><br></div><div> &CONTROL</div><div> calculation = 'relax' ,</div><div> restart_mode = 'from_scratch' ,</div><div> outdir = '/home/jibiao/Calc/NO_Fe100/H/' ,</div><div> pseudo_dir = '/home/jibiao/Codes/pseudo/' ,</div><div> prefix = 'ads' ,</div><div> /</div><div> &SYSTEM</div><div> ibrav = 6,</div><div> celldm(1) = 10.847032278,</div><div> celldm(3) = 3.28,</div><div> nat = 18,</div><div> ntyp = 3,</div><div> ecutwfc = 29 ,</div><div> ecutrho = 180 ,</div><div> nbnd = 240,</div><div> occupations = 'smearing' ,</div><div> degauss = 0.05D0 ,</div><div> smearing = 'methfessel-paxton' ,</div><div> nspin = 2 ,</div><div> starting_magnetization(1) = -0.1,</div><div> starting_magnetization(2) = -0.1,</div><div> starting_magnetization(3) = 2.9,</div><div> exxdiv_treatment = 'gygi-baldereschi' ,</div><div> /</div><div> &ELECTRONS</div><div> mixing_beta = 0.2D0 ,</div><div> diagonalization = 'david' ,</div><div> /</div><div> &IONS</div><div> /</div><div>ATOMIC_SPECIES</div><div> O 15.99900 O.pbe-van_ak.UPF </div><div> N 14.00700 N.pbe-van_ak.UPF </div><div> Fe 55.85000 Fe.pbe-sp-van_ak.UPF </div><div>ATOMIC_POSITIONS angstrom </div><div> O 2.870068664 2.869938864 6.367012991 1 1 1 </div><div> N 2.869956638 2.870042916 5.069510886 1 1 1 </div><div> Fe 1.468603692 1.468610024 4.309291333 1 1 1 </div><div> Fe 1.468616889 4.271383111 4.309347182 1 1 1 </div><div> Fe 4.271399866 1.468600134 4.309263844 1 1 1 </div><div> Fe 4.271389976 4.271396308 4.309291333 1 1 1 </div><div> Fe 0.000000000 0.000000000 2.870000000 0 0 0 </div><div> Fe 2.870000000 0.000000000 2.870000000 0 0 0 </div><div> Fe 0.000000000 2.870000000 2.870000000 0 0 0 </div><div> Fe 2.870000000 2.870000000 2.870000000 0 0 0 </div><div> Fe 1.435000000 1.435000000 1.435000000 0 0 0 </div><div> Fe 1.435000000 4.305000000 1.435000000 0 0 0 </div><div> Fe 4.305000000 1.435000000 1.435000000 0 0 0 </div><div> Fe 4.305000000 4.305000000 1.435000000 0 0 0 </div><div> Fe 0.000000000 0.000000000 0.000000000 0 0 0 </div><div> Fe 2.870000000 0.000000000 0.000000000 0 0 0 </div><div> Fe 0.000000000 2.870000000 0.000000000 0 0 0 </div><div> Fe 2.870000000 2.870000000 0.000000000 0 0 0 </div><div>K_POINTS automatic </div><div> 4 4 1 0 0 0 </div><div><br></div></div>