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
T??l: +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 ?? 03:37, Jibiao Li <[email protected]> a ??crit :
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' ,
exxdiv_treatment = 'gygi-baldereschi' ,
/
&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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