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' , > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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