###################################################################
If you are using VESTA to view the resulting ELF, please rename the
output file as ELFCAR, otherwise there will be some error in the
isosurface plot!
When CHG*/PARCHG/*.vasp are read in to visualize isosurfaces and
sections, data values are divided by volume in the unit of bohr^3.
The unit of charge densities input by VESTA is, therefore, bohr^−3.
For LOCPOT/ELFCAR files, volume data are kept intact.
You can turn off this warning by setting "warn=False" in the "elf"
method.
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/opt/intelpython2/lib/python2.7/site-packages/scipy/fftpack/basic.py:160: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use arr[tuple(seq)] instead of arr[seq]. In the future this will be interpreted as an array index, arr[np.array(seq)], which will result either in an error or a different result.
z[index] = x
Traceback (most recent call last):
File "elf.py", line 10, in
chi = wfc.elf(kptw=kptw, ngrid=[56, 56, 320])
File "/opt/VaspBandUnfolding/vaspwfc.py", line 748, in elf
tau += -phi_r lap_phi_r.conj() weight
TypeError: Cannot cast ufunc add output from dtype('complex128') to dtype('float64') with casting rule 'same_kind'
python elf.py
/opt/intelpython2/lib/python2.7/site-packages/scipy/fftpack/basic.py:160: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use
chi = wfc.elf(kptw=kptw, ngrid=[56, 56, 320])
File "/opt/VaspBandUnfolding/vaspwfc.py", line 748, in elf
tau += -phi_r lap_phi_r.conj() weight
TypeError: Cannot cast ufunc add output from dtype('complex128') to dtype('float64') with casting rule 'same_kind'
arr[tuple(seq)]instead ofarr[seq]. In the future this will be interpreted as an array index,arr[np.array(seq)], which will result either in an error or a different result. z[index] = x Traceback (most recent call last): File "elf.py", line 10, in