Problem with qe non-collinear parametric bandsplot

[SubeenLim]

Dear developer,

I'm currently calculating the band structure of MoP. MoP is topological material, so I try to use non-collinear calculation with qe. Using the parametric mode, I want to check the contribution of Mo d-orbital in bandplot. But when I plot the d-orbital, the result is below:

As far as i know, the reult should look like below:

My scf.in and plot code is:

scf.in

&CONTROL calculation = 'scf', prefix = 'MoP', restart_mode='from_scratch', pseudo_dir='/home/zi56895/Dojo_NC', outdir = './wavefunc' verbosity = 'high' ! nstep = 50 / &SYSTEM ibrav = 0 nat = 2 ntyp = 2 ! nbnd = 30 ecutrho = 320.0, ecutwfc = 80.0, ! nspin = 1 occupations='smearing', noncolin = .true., lspinorb = .true., starting_magnetization(1) = 1 starting_magnetization(2) = 1, smearing='gaussian', degauss=0.002, / &electrons conv_thr = 1.0d-6 mixing_beta = 0.7 electron_maxstep = 100 / &ions ion_dynamics = 'bfgs' / &cell cell_dynamics = 'bfgs' press_conv_thr = 0.5 /

CELL_PARAMETERS (angstrom) 3.242217242 -0.000000000 -0.000000000 -1.621108621 2.807842496 0.000000000 0.000000000 -0.000000000 3.196806666 ATOMIC_SPECIES Mo 95.94 Mo.upf P 30.97 P.upf

ATOMIC_POSITIONS (crystal) Mo 0.3333333430 0.6666666870 0.5000000000 P 0.0000000000 0.0000000000 0.0000000000

K_POINTS {automatic} 12 12 12 0 0 0

plot code

atoms=[0] spins=[0] orbitals=[8,9,10,11,12,13,14,15,16,17]

pyprocar.bandsplot(code='qe', elimit = [-2,2], mode='parametric',spins=spins, atoms=atoms,orbitals=orbitals,dirname=data_dir, print_plot_opts=True)

I would appreciate it if someone could let me know what problem is.

[lllangWV]

Hey SubeenLim,

You are correct. There was issue came up due to the two different qe version. We made the original qe non-colinear to parse a branch of the qe code.

Here is the new plot:

I have pushed the changes to github. I will update pypi tonight with the new version.

Logan Lang

[SubeenLim]

Hi Logan,

Thanks for your kind reply.

Best regards

Subeen,