[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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