[Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso5.1

Dr. Thomas Brumme thomas.brumme at uni-leipzig.de
Wed Oct 11 08:32:33 CEST 2017


Dear Jibiao,

1. You didn't tell us what you want to do and just claimed that QE is  
wrong for a molecule.
2. You wrote "[...] results from QE 5.1 are completely wrong [...]  
results from QE 6.1 is also unsatisfying; the 2pz states should not be  
populated at a deep level below -28 eV? "
3. I told you, that your pz is along the axis of the molecule, so it  
is bonding orbital I guess and it makes - at least for me - sense that  
it is at low energies.
4. Why shouldn't the orbital along the axis split into  
bonding/anti-bonding combination?
5. You claim, both QE 5.1 and 6.1 are wrong (see point 2). How wrong?  
Could you maybe provide a calculation showing the "correct results"?  
You can use your favorite all-electron DFT code :)

Kind regards!

Thomas
Zitat von Jibiao Li <jibiaoli at foxmail.com>:

> Dear Prof. Nicola Marzari,
>
>
> Thank you so much for finding time to handle my email. The input of  
> the CO molecule should be okay because in the calculations of  
> projected pdos onto molecular orbitals everything must be kept  
> exactly the same as the CO/Fe(100) adsorption system (scf). Any  
> input changes of the molecules with bigger unit cells or gamma point  
> are not suggested in MODOS calculations. Everyone should know about  
> this requirement. That's the reason why I don't understand your  
> reply "if your input points to an inability of doing a correct  
> calculation noone is going to bother checking further".
>
>
> I look forward to receiving a detailed response.
>
>
> Sincerely
>
>
> Jibiao Li
>
>
>
>
> ------------------ Original ------------------
> From:  "nicola.marzari";<nicola.marzari at epfl.ch>;
> Date:  Wed, Oct 11, 2017 01:16 PM
> To:  "PWSCF Forum"<pw_forum at pwscf.org>;
>
> Subject:  Re: [Pw_forum] Big Bugs in PDOS calculations for Quantum  
> Espresso5.1
>
>
>
>
>
>  Dear Jibiao,
>
>  It’s an issue of credibility - if your input points to an inability  
> of doing a correct calculation noone is going to bother checking  
> further.
>
>
>  I think everyone was already supernice at looking at your input.
>
>
>  Nicola
>
>  Sent from a tiny keyboard... Contact info:   
> http://theossrv1.epfl.ch/Main/Contact
>
>
>
>  On 11 Oct 2017, at 04:13, Jibiao Li <jibiaoli at foxmail.com> wrote:
>
>
>     Dear Pascal Boulet,
>
>
>  Thank you very much for your reply. I think that's not the key of  
> the problem. The question is why QE 6.1 produced acceptable pdos for  
> the CO molecule, but QE 5.1 not. Obviously QE 5.1 has  a bug in pdos  
> calculations with kpoints. Davide Ceresoli got similar observation.  
> Does that mean intermolecular interactions in QE 5.1 are problematic?
>
>
>  Sincerely
>
>
>  Jibiao Li
>
>
>
>
>  Yangtze Normal University, China
>
>
>
>
>  ------------------ Original ------------------
>   From:  "pascal.boulet";<pascal.boulet at univ-amu.fr>;
>  Date:  Tue, Oct 10, 2017 05:20 PM
>  To:  "PWSCF Forum"<pw_forum at pwscf.org>;
>
>  Subject:  Re: [Pw_forum] Big Bugs in PDOS calculations for Quantum  
> Espresso5.1
>
>
>
>  Hello,
>
>  I may be wrong but your input file looks strange: you have an  
> isolated molecule (CO) but you specify 6 as a Bravais lattice and a  
> mesh of k-points.
>
>
>  I would choose ibrav=0, kpoint=gamma, assume_isolated=… , and a big  
> box to be sure the molecule is isolated. Perhaps you will get better  
> results with these options…(?)
>
>
>  HTH,
>  Pascal
>
>        -
>   Pascal Boulet - Professor - DEPARTEMENT OF CHEMISTRY
>   Aix-Marseille University -  ST JEROME - Avenue Escadrille  
> Normandie Niemen - F-13013 Marseille - FRANCE
>   Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
>  Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos -   
> Email : pascal.boulet at univ-amu.fr
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>   Le 10 oct. 2017 à 03:37, Jibiao Li <jibiaoli at foxmail.com> a écrit :
>
>
>
>   Dear QE developers,
>
>
>  Here I am reporting a big bug in Quantum Espresso. QE 6.1 and 5.1  
> yield completely different pdos for a simple CO molecule. The  
> results from QE 5.1 are completely wrong, because 2px and 2py  
> associated with 1pi orbitals should not be splitted into three   
> levels. These outcomes are impossible for DFT calculations. The  
> results from QE 6.1 is also unsatisfying;the 2pz states should not  
> be populated at a deep level below -28 eV?
>
>
>  Best
>
>
>  Jibiao Li
>
>
>  Yangtze Normal Univeristy, China
>
>
>  CO.pw.inp
>
>
>   &CONTROL
>                   calculation = 'scf' ,
>                  restart_mode = 'from_scratch' ,
>                        outdir = '/home/jibiao/Calc/CO_Fe100/T/' ,
>                    pseudo_dir = '/home/jibiao/Codes/pseudo/' ,
>                        prefix = 'CO' ,
>                       tstress = .true. ,
>                       tprnfor = .true. ,
>   /
>   &SYSTEM
>                         ibrav = 6,
>                     celldm(1) = 10.847032278,
>                     celldm(3) = 3.28,
>                           nat = 2,
>                          ntyp = 2,
>                       ecutwfc = 29 ,
>                       ecutrho = 180 ,
>                   occupations = 'smearing' ,
>                       degauss = 0.05D0 ,
>                      smearing = 'methfessel-paxton' ,
>   /
>   &ELECTRONS
>                   mixing_beta = 0.2D0 ,
>               diagonalization = 'david' ,
>   /
>  ATOMIC_SPECIES
>      C   12.01000  C.pbe-van_ak.UPF
>      O   15.99900  O.pbe-van_ak.UPF
>  ATOMIC_POSITIONS angstrom
>      C      2.870000002    2.869999976    7.634009081
>      O      2.870000022    2.869999989    8.812254230
>  K_POINTS automatic
>    4 4 1   0 0 0
>
>
>
>  CO.projwfc.in
>
>
>    &PROJWFC
>                        prefix = 'CO' ,
>                        outdir = '/home/jibiao/Calc/CO_Fe100/T/' ,
>                        ngauss = 0 ,
>                       degauss = 0.01470 ,
>                        DeltaE = 0.02 ,
>   /
>
>
>
>
>
>
>
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