pyprocar

pyprocar copied to clipboard

Release schedule?

1

Hello, I noticed that PyProcar hasn't had a release since March 2021, resulting in the pip/conda versions being quite out of date compared to the online documentation. Do you think...

sthartman

Color scheme in 2D spin-texture plot

3

Thanks for the development of PyProcar. I am trying to plot 2D spin-texture using the command: pyprocar.fermi2D('PROCAR-repaired', outcar='OUTCAR', st=True, energy=-0.60, noarrow=True, spin=1, code='vasp') The output plot indeed shows opposite spins...

shahid-sattar

I am trying to plot spin-texture by using PyProcar code ` pyprocar.fermi2D('PROCAR', outcar='OUTCAR', st=True, **energy=0.60**, noarrow=True, spin=1, code='vasp') ` -my question is how to choose the value of the energy...

Moon121212

Dear all, I trying to plot spin textue . I would appreciate your help to solve the error First, I performed non-collinear calculation using K-mesh grigd, which I obtained from...

Moon121212

I use bz2 to compress the file size. (The compression ratio of bz2 is slightly better than that of gzip.) Please consider to merge it.

arafune

AttributeError: module 'pyprocar' has no attribute 'bandgap'

3

getting the same issue when trying getFermi. Here is my simple code: import pyprocar pyprocar.bandgap(procar="PROCAR", outcar="OUTCAR", code="vasp") pyprocar.getFermi(procar="PROCAR", outcar="OUTCAR", code="vasp") As per pip: PyProcar 5.6.5 Thanks

l-r217

Generate KPOINTS file in Cartesian Coordinates

3

Dear Developers, How can I generate a KPOINTS file in `Cartesian` Coordinates using Pyprocar?

Simba2805

I want to get a grid which is centred at Gamma point. In my band structure, the kpath is along K-G-M. Whose coordinates are (1/3,1/3,0)-(0,0,0)-(1/2,0,0) in reciprocal space. Now `kmesh2d`...

Simba2805

Dear All, I want to plot spin-textures for a particular band which possesses Rashba type of splitting with arrows distributed in a full graph sheet, just like given in the...

Simba2805

fermi2d have problem after rotation

1

Dear Sir/Madam, I used pyprocar to plot fermi2d spin texture. In the beginning, everything works well. However, after I rotate the structure, some errors came out. ---------------------------------------------------------------- ---------------------------------------------------------------- ---------------------------------------------------------------- ____...

chouyoudou