[Pw_forum] Iron surfaces with molecules adsorbed give wrong KS orbital levels

[Jibiao Li]

Dear QE experts,


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?


          k = 0.0000 0.0000 0.0000 ( 11081 PWs)   bands (ev):


   -86.4555 -86.4351 -86.4311 -86.4285 -86.2812 -86.2747 -86.2747 -86.2702
   -85.9366 -85.8723 -85.8316 -85.8230 -85.7994 -85.7994 -85.7952 -85.7876
   -52.5973 -52.5740 -52.5661 -52.5555 -52.4331 -52.4331 -52.4190 -52.4190
   -52.4082 -52.3977 -52.3977 -52.3737 -52.3737 -52.3692 -52.3568 -52.3568
   -52.2944 -52.2926 -52.2895 -52.2895 -52.2382 -52.2382 -52.2276 -52.2190
   -52.0556 -51.9493 -51.9493 -51.9318 -51.9318 -51.9048 -51.9005 -51.8756
   -51.8756 -51.8409 -51.8372 -51.8372 -51.7977 -51.7914 -51.7788 -51.7774
   -51.7692 -51.7692 -51.7414 -51.7414 -51.7363 -51.7295 -51.7246 -51.7246
   -20.3815 -10.6421  -5.1658  -4.5260  -4.4959  -4.4959  -2.7828  -2.2296
    -2.2296  -2.2291  -2.1981  -1.9564  -1.9211  -1.9048  -1.8338  -1.5528
    -1.5518  -1.3874  -1.3874  -1.3539  -1.2546  -1.0942  -1.0886  -1.0886
    -0.9799  -0.9799  -0.7835  -0.7835  -0.7688  -0.7418  -0.6932  -0.5970
    -0.5832  -0.5832  -0.2710  -0.2710  -0.2703  -0.1692  -0.1692  -0.1624
    -0.1163  -0.0948  -0.0829  -0.0829   0.0226   0.0226   0.0947   0.0961
     0.0961   0.1580   0.3102   0.4630   0.5612   0.6474   0.6534   0.6534
     0.6549   0.7389   0.7508   0.7508   0.7714   0.8988   0.9951   0.9951
     0.9958   1.0433   1.0513   1.0514   1.0633   1.0658   1.0745   1.1916
     1.2102   1.2669   1.2669   1.2833   1.3949   1.4355   1.5104   1.5562
     1.7028   1.7028   1.9613   1.9702   2.0733   2.0733   2.1154   2.1367
     2.4228   2.4228   2.5083   2.5127   2.8478   2.8478   2.9137   3.1357
     3.1357   3.9517   4.6210   4.6210   5.3729   5.4815   6.1669   6.4724
     6.6335   6.6335   7.1807   7.3236   8.3786   8.3786   8.9910   9.1294
     9.2428   9.4714   9.4714   9.5988   9.6995   9.7955  10.1252  10.3101
    10.7330  10.7387  10.7415  11.0244  11.0244  11.2414  11.2414  11.6905
    11.8792  11.9595  11.9898  11.9899  12.0296  12.0924  12.0924  12.3252
    12.8738  13.1766  13.1766  13.4549  13.5446  13.9843  13.9843  14.1273
    14.2108  14.2108  14.2360  14.3430  14.5855  14.7269  14.7269  14.9475
    15.2949  15.2949  15.3500  15.4144  16.0735  16.0870  16.0870  16.3035
    16.4139  16.4139  16.4399  16.5250  16.5250  16.5695  17.4772  17.5341
    17.5740  17.7219  17.7761  17.7761  17.9196  18.0882  18.1237  18.1237

...


 &CONTROL
                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/jibiao/Calc/NO_Fe100/H/' ,
                  pseudo_dir = '/home/jibiao/Codes/pseudo/' ,
                      prefix = 'ads' ,
 /
 &SYSTEM
                       ibrav = 6,
                   celldm(1) = 10.847032278,
                   celldm(3) = 3.28,
                         nat = 18,
                        ntyp = 3,
                     ecutwfc = 29 ,
                     ecutrho = 180 ,
                        nbnd = 240,
                 occupations = 'smearing' ,
                     degauss = 0.05D0 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = -0.1,
   starting_magnetization(2) = -0.1,
   starting_magnetization(3) = 2.9,
            exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
 /
 &IONS
 /
ATOMIC_SPECIES
    O   15.99900  O.pbe-van_ak.UPF 
    N   14.00700  N.pbe-van_ak.UPF 
   Fe   55.85000  Fe.pbe-sp-van_ak.UPF 
ATOMIC_POSITIONS angstrom 
    O      2.870068664    2.869938864    6.367012991    1  1  1 
    N      2.869956638    2.870042916    5.069510886    1  1  1 
   Fe      1.468603692    1.468610024    4.309291333    1  1  1 
   Fe      1.468616889    4.271383111    4.309347182    1  1  1 
   Fe      4.271399866    1.468600134    4.309263844    1  1  1 
   Fe      4.271389976    4.271396308    4.309291333    1  1  1 
   Fe      0.000000000    0.000000000    2.870000000    0  0  0 
   Fe      2.870000000    0.000000000    2.870000000    0  0  0 
   Fe      0.000000000    2.870000000    2.870000000    0  0  0 
   Fe      2.870000000    2.870000000    2.870000000    0  0  0 
   Fe      1.435000000    1.435000000    1.435000000    0  0  0 
   Fe      1.435000000    4.305000000    1.435000000    0  0  0 
   Fe      4.305000000    1.435000000    1.435000000    0  0  0 
   Fe      4.305000000    4.305000000    1.435000000    0  0  0 
   Fe      0.000000000    0.000000000    0.000000000    0  0  0 
   Fe      2.870000000    0.000000000    0.000000000    0  0  0 
   Fe      0.000000000    2.870000000    0.000000000    0  0  0 
   Fe      2.870000000    2.870000000    0.000000000    0  0  0 
K_POINTS automatic 
  4 4 1   0 0 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170907/34dfcc9f/attachment.html>