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I have tried to use mcu to plot spin polarized band structure. My vasprun.xml and OUTCAR were generated with VASP 5.4.4. When I type import mcu mymcu=mcu.VASP()
It showed error: Traceback (most recent call last): File "<stdin>", line 1, in <module> File "/home/polyucmp/.local/lib/python3.10/site-packages/mcu/vasp/vasprun.py", line 47, in __init__ self.get_info(self.vasprun) File "/home/polyucmp/.local/lib/python3.10/site-packages/mcu/vasp/vasprun.py", line 89, in get_info self.get_efermi() File "/home/polyucmp/.local/lib/python3.10/site-packages/mcu/vasp/vasprun.py", line 117, in get_efermi tdos, pdos, efermi = self.vasprun.get_dos() File "/home/polyucmp/.local/lib/python3.10/site-packages/mcu/vasp/vasp_io.py", line 400, in get_dos total_out.append(self.extract_vec(spin)) File "/home/polyucmp/.local/lib/python3.10/site-packages/mcu/vasp/vasp_io.py", line 579, in extract_vec vec = np.float64(vec) ValueError: could not convert string to float: '**********'
Is there something wrong wih vasprun.xml? I do not know what happened. Hope you can help me.
The text was updated successfully, but these errors were encountered:
Hi,
I have tried to use mcu to plot spin polarized band structure. My vasprun.xml and OUTCAR were generated with VASP 5.4.4. When I type
import mcu
mymcu=mcu.VASP()
It showed error:
Traceback (most recent call last): File "<stdin>", line 1, in <module> File "/home/polyucmp/.local/lib/python3.10/site-packages/mcu/vasp/vasprun.py", line 47, in __init__ self.get_info(self.vasprun) File "/home/polyucmp/.local/lib/python3.10/site-packages/mcu/vasp/vasprun.py", line 89, in get_info self.get_efermi() File "/home/polyucmp/.local/lib/python3.10/site-packages/mcu/vasp/vasprun.py", line 117, in get_efermi tdos, pdos, efermi = self.vasprun.get_dos() File "/home/polyucmp/.local/lib/python3.10/site-packages/mcu/vasp/vasp_io.py", line 400, in get_dos total_out.append(self.extract_vec(spin)) File "/home/polyucmp/.local/lib/python3.10/site-packages/mcu/vasp/vasp_io.py", line 579, in extract_vec vec = np.float64(vec) ValueError: could not convert string to float: '**********'
Is there something wrong wih vasprun.xml? I do not know what happened. Hope you can help me.
The text was updated successfully, but these errors were encountered: