[Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso 5.1

[Pascal Boulet]

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' ,
>             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 ,
>  /
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171010/2615c159/attachment.html>