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 <[email protected]>: > 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";<[email protected]>; > Date: Wed, Oct 11, 2017 01:16 PM > To: "PWSCF Forum"<[email protected]>; > > 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 <[email protected]> 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";<[email protected]>; > Date: Tue, Oct 10, 2017 05:20 PM > To: "PWSCF Forum"<[email protected]>; > > 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 : [email protected] > > > > > > > > > > > > > > > > > Le 10 oct. 2017 à 03:37, Jibiao Li <[email protected]> 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 , > / > > > > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
