[Pw_forum] Cannot obtained all expected eigenvalues

[Giovanni Cantele]

i) remove Emin and Emax variables, if absent the code automatically sets them up to the band extrema (this is just to get rid of possible mistakes)

ii) check if in the scf or nscf calculations you have set up an nbnd value which is too small

iii) What kind of pseudo potentials are you using? How can you conclude that you reach “only” I 2p orbitals? projwfc.x can project the calculated density of states ONLY on to the valence states included in the pseudo potential. Usually, for Iodine, they use 5s, 5p, 5d so it is quite unlikely that projwfc.x projects onto  I 2p states. The same applies to Pb, for which one would expect projection on to Pb 6s, 6p and 5d states.

Giovanni

> On 09 Feb 2016, at 05:30, efi dwi indari <efidwiindari at gmail.com> wrote:
> 
> Dear all,
> 
> Now  I am calculating the electronic structure of Formamidinium Lead Iodide. In scf calculation, I already have changed the value of 'verbosity' to 'high' in order to print out all eigenvalues. From the interactive plotband.x bin command, I apply the value of the shown Emin and Emax onto the pdos input file below:
> 
> &PROJWFC 
>  outdir='/home/efidwiindari/Downloads/espresso-5.2.0/tempdir/FAPI/', 
>  prefix='FAPIas', 
>  ngauss=0, 
>  Emin=-18.0 
>  Emax=3.0 
>  deltaE=0.1 
>  filpdos='FAPIas.pdos' 
> / 
> 
> From the calculation, I expected to get pdos of 6p from Pb and 5p of I. Yet, unfortunately I only reach up to Pb 3d and I 2p. Does any one know how to fix it? 
> 
> Any help would be really appreciated. 
> 
> Thank you for your time. Looking forward to hearing from you.
> 
> Best Regards,
> 
> Efi
> Research Assistant at Bandung Institute of Technology, Indonesia

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele