Dear Paolo
It's a miracle that your calculation went somewhere... ;-D
You are using a plane-wave cutoff of 1.47 Ry and a density cutoff of
18.37 Ry. I would expect higher values, and it is always a good idea
to test the convergence of your pseudopotentials.
As a suggestion, don't overuse scientific notation, unless you can't
help. It generally leads to "distraction errors" such as these.
HTH
Giuseppe
Paolo Costa <[email protected]> ha scritto:
Dear QE users,
I am trying to optimize (relax) Pd dimer (Pd2) as cluster placed on cubic
lattice.
However I got a value of Pd-Pd bond length which is far too long (3.36 A)
compare to the experimental one (about 2.6 A).
Am I doing something wrong? Here below the input file:
&CONTROL
calculation = "relax"
prefix ='Pd2'
forc_conv_thr = 1.94469e-03
max_seconds = 1.34369e+14
nstep = 800
pseudo_dir = "/home/pcosta/pseudo"
verbosity ='high'
disk_io ='none'
tprnfor = .TRUE.
tstress = .TRUE.
/
&SYSTEM
a = 4.50000e+01
degauss = 1.00000e-02
ecutrho = 1.83747e+01
ecutwfc = 1.46997e+00
lda_plus_u = .FALSE.
ibrav = 1
nat = 2
nspin = 2
ntyp = 1
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 2.00000e-01
assume_isolated = 'makov-payne'
vdw_corr = 'grimme-d3'
/
&ELECTRONS
conv_thr = 1.00000e-08
diagonalization = "david"
electron_maxstep = 800
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
trust_radius_min=1e-5
/
&CELL
cell_dofree = "all"
cell_dynamics = "bfgs"
press_conv_thr = 5.00000e-01
/
K_POINTS {automatic}
3 3 1 0 0 0
ATOMIC_SPECIES
Pd 106.42000 Pd.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Pd 16.194860 19.259990 18.659720
Pd 18.251640 18.665930 18.594650
Thanks.
--
Paolo Costa, Ph.D.
Postdoctoral Researcher
Department of Chemistry and Biomolecular Sciences
University of Ottawa
10 Marie Curie, Ottawa, ON K1N 6N5, Canada
Room number: DRO 326 (D'Iorio Hall)
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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