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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