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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