[QE-users] Wrong prediction for Pd-Pd bond length

[Paolo Costa]

Dear Giuseppe,

thanks a lot!

Paolo

Il giorno lun 28 gen 2019 alle ore 11:05 Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> ha scritto:

>
> 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 <paolo.costa85 at gmail.com> 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: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>


-- 
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)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190128/51355177/attachment.html>