lllangWV
commented
2 months ago Hey,
sorry for the issue! Recently, we changed it so the fermi energy has to be given the DensityOfStates class to initialize. I forgot to update the elk code.
I pushed the update to GitHub so clone the repository from there to have the updates. Here are the commands for that:
pip uninstall pyprocar
git clone git@github.com:romerogroup/pyprocar.git
cd pyprocar
pip install .I will try to get this in the Pypi version as soon as possible. There are some further additions to the elk interface I would like to add before updating PyPi.
code = "elk" mag_type = ["non-spin-polarized","spin-polarized-colinear","non-colinear"][1] data_dir = os.path.join(PROJECT_DIR,'data','examples',"SrVO3",code,mag_type, 'dos') HARTREE_TO_EV = 27.211386245988 pyprocar.dosplot( code=code, mode='plain', fermi=0.3218543102*HARTREE_TO_EV, dirname=data_dir)
Here are the bands as well:
code = "elk" mag_type = ["non-spin-polarized","spin-polarized-colinear","non-colinear"][1] data_dir = os.path.join(PROJECT_DIR,'data','examples',"SrVO3",code,mag_type, 'ebs')
pyprocar.bandsplot(
code=code,
mode='plain',
spins=[0,1],
elimit=[-10,10],
fermi=0.3218543102*HARTREE_TO_EV,
dirname=data_dir)
Logan Lang
recohen
ahromero
I tried a simple dos with elk and get the below. But when I look at your parser page I don't even see elk. Yet pyprocar is still listed on the elk web site Very confused.
Thank you for any help,
Ron
pyprocar.dosplot( code='elk', mode='plain', fermi=0.3568473976, dirname="./")
ValueError Traceback (most recent call last) Cell In[22], line 1 ----> 1 pyprocar.dosplot( 2 code='elk', 3 mode='plain', 4 fermi=0.3568473976, 5 dirname=data_dir)
File /central/home/recohen/cohen_env/lib/python3.11/site-packages/pyprocar/scripts/scriptDosplot.py:278, in dosplot(code, dirname, mode, orientation, spins, atoms, orbitals, items, fermi, fermi_shift, elimit, dos_limit, savefig, labels, projection_mask, ax, show, print_plot_opts, **kwargs) 274 elif orientation[0].lower() == 'v': 275 orientation = 'vertical' --> 278 parser = io.Parser(code = code, dir = dirname) 279 dos = parser.dos 280 structure = parser.structure
File /central/home/recohen/cohen_env/lib/python3.11/site-packages/pyprocar/io/parser.py:26, in Parser.init(self, code, dir) 23 self.code = code 24 self.dir = dir ---> 26 self.parse()
File /central/home/recohen/cohen_env/lib/python3.11/site-packages/pyprocar/io/parser.py:60, in Parser.parse(self) 57 self.ebs.bands += self.ebs.efermi 59 if self.dos: ---> 60 self.dos.energies += self.dos.efermi 61 return None
ValueError: non-broadcastable output operand with shape (500,) doesn't match the broadcast shape (4,1,16,2,500)