Open SubeenLim opened 1 month ago
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
Hi Logan,
Thanks for your kind reply.
Best regards
Subeen,
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:![MoP band](https://github.com/user-attachments/assets/359a1a67-e3b7-4c8f-ab1a-151ca13f87bd)
As far as i know, the reult should look like below:![reference](https://github.com/user-attachments/assets/210f28e6-34d2-44ad-a777-ffcb178964b1)
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.