[Pw_forum] unexpected result of pdos calculation

[efi dwi indari]

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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