[Pw_forum] unexpected result of pdos calculation

[Giovanni Cantele]

The number after wfc# in the file name is NOT the principal quantum number, but it is a progressive number. So, for example, wfc#1(s does NOT
indicate the projection on the 1s orbital (that, in the case do Pb, I, C, N is a core orbital, whereas projection is done only on valence orbitals that
where included in the pseudo potential). Instead, it tells you that the projection is done on the 1st orbital, which is an s valence orbitals (which quantum number
depends on the atomic element).

In the case of C, you see that both wave functions #3 and #2 represent the projection on the SAME valence orbital. The reason why you get two files for the same
orbital (which is “unusual”) is that you use lspinorb=.true. so the projection is done fo each jj=0.5,2.5 .

In the case of Pb and I, on the other hand, the projections are exactly those you’re looking for, because, again for example wfc#1(s_j0.5) is NOT the projection
on the 1s orbital, but the projection on the first valence orbital (6s, i guess!) which is an s orbital.

Giovanni

> On 30 Mar 2016, at 07:56, efi dwi indari <efidwiindari at gmail.com> wrote:
> 
> Dear all,
> 
> I am now calculating the PDOS of my system, with espresso-5.0.2 in ubuntu 14.04, which ended up with unexpected results. In my system, there are C,H,N, Pb, and I (H2N-CH-NH2). Thus, I expected to get the outermost atomic orbitals for each atom. However, I ended up with these files:
> 
> /home/efidwiindari/FAPIms.pdos.pdos_tot
> /home/efidwiindari/FAPIms.pdos.pdos_atm#12(H)_wfc#1(s_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#11(H)_wfc#1(s_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#10(H)_wfc#1(s_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#9(H)_wfc#1(s_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#8(H)_wfc#1(s_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#7(N)_wfc#3(p_j1.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#7(N)_wfc#2(p_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#7(N)_wfc#1(s_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#6(N)_wfc#3(p_j1.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#6(N)_wfc#2(p_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#6(N)_wfc#1(s_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#5(C)_wfc#3(p_j1.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#5(C)_wfc#2(p_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#5(C)_wfc#1(s_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#4(I)_wfc#3(p_j1.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#4(I)_wfc#2(p_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#4(I)_wfc#1(s_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#3(I)_wfc#3(p_j1.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#3(I)_wfc#2(p_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#3(I)_wfc#1(s_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#2(I)_wfc#3(p_j1.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#2(I)_wfc#2(p_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#2(I)_wfc#1(s_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#1(Pb)_wfc#5(d_j2.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#1(Pb)_wfc#4(d_j1.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#1(Pb)_wfc#3(p_j1.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#1(Pb)_wfc#2(p_j0.5)
> /home/efidwiindari/FAPIms.pdos.pdos_atm#1(Pb)_wfc#1(s_j0.5)
> 
> The unexpected results that I meant are:
> 
> 1. the existence of 3 p orbitals of C
> 2. there is no existence of 6s and 6p orbitals of Pb and 5s and 5p of I
> 
> I have done several efforts, such as; applied denser k-mesh on nscf calculation, applied smearing, and also changed fully relativistic pseudo potential instead of scalar relativistic. Yet I still could not get what I expected. 
> 
> Please kindly find below my input file:
> 
> &PROJWFC 
>  outdir='/home/efidwiindari/Downloads/espresso-5.2.0/tempdir/FAPIms/', 
>  prefix='FAPIms', 
>  ngauss=1, 
>  Emin=-19.0, 
>  Emax=8.0, 
>  deltaE=0.1, 
>  filpdos='FAPIms.pdos' 
> / 
> 
> PS. I decided the minimum and maximum values of energy from the information obtained when I executed plotband.x.
> 
> Any suggestion and/or comment would be really appreciated. 
> 
> Thanks in advance.
> 
> Best Regards,
> 
> Efi Dwi Indari
> Research Assistant of Institut Teknologi Bandung
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-- 

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