[Pw_forum] Iron surfaces with molecules adsorbed give wrong KS orbital levels
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Thu Sep 7 11:49:06 CEST 2017
Dear Jibiao Li
First of all don't forget to sign the posts with name and scientific
affiliation, please.
> Fe 55.85000 Fe.pbe-sp-van_ak.UPF
You may not be aware of old nomenclature conventions (;-)), but this
used to indicate a Vanderbilt's ultrasoft pseutopotential (van)
generated by Axel Kohlmayer (ak) by using the PBE functional, and with
*semicore* (different than *core*...) 3s and 3p states (sp) in
valence. Such details can be found in the pseudopotential file header.
Unfortunately, the inclusion of 3s and 3p semicore states is almost
always mandatory to yield good results when dealing with first-row
transition metals. This generally implies also that a higher cutoff is
required for the calculation. I would expect something around
> ecutwfc = 35.0~40.0,
> ecutrho = 280.0~400.0,
depending on how tight you want to be on the accuracy of your results.
HTH
Giuseppe
Quoting Jibiao Li <jibiaoli at foxmail.com>:
> 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
--
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Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterotondo Stazione (RM)
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
ResearcherID: F-6308-2012
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