Dear Jibiao,
what Pascal wrote is a first source of problems in your input - in fact
the distance between the different CO molecules of the repeated unit
cells is quite small with only ~5 A. Furthermore, please correct me
someone if I'm wrong, but if you want to use exact exchange (you specify
exxdiv_treatment) you also need to use it by setting "input_dft".
And I also think that pz is along the z axis and thus along the bond of
your molecule... And have you checked convergence with cutoff? And other
pseudos?
Regards
Thomas
On 10/10/17 11:20, Pascal Boulet wrote:
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] <mailto:[email protected]>
Le 10 oct. 2017 à 03:37, Jibiao Li <[email protected]
<mailto:[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 ,
/
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Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: [email protected]
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