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QijingZheng / VaspBandUnfolding

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
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Warning and error about dtype #4

Open yingxiangcai opened 6 years ago

yingxiangcai commented 6 years ago

python elf.py 

        ###################################################################
        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.
        ###################################################################

/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'