Plotting the periodic part unk of a Bloch state

POSCAR is needed to to get the lattice information. the following command generates a k-mesh (-0.2 <= x <= 0.2 and -0.2 <= y <= 0.2) on the xy plan and around the \(\Gamma\) point with 21 points along each dimension.

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import mcu
mymcu = mcu.WAVECAR()
unk = mymcu.get_unk()       # Generate the unk
mymcu.write_vesta(unk)      # Save to a VESTA file for visualization

Parameters for get_unk

spinint

  • Default: 0

  • If ISPIN = 1 or LSORBIT = True: spin = 0

  • If ISPIN = 2: spin = 0 (up spin) or 1 (down spin)

kptint

  • Default: 1

  • The first k-point in the k-point list

band1

  • Default: 1

  • The first band

ngridlist

  • Default: 2*ngrid with ngrid is the estimated minimum planewave

  • The mesh used in FFT of planewave coefficients to get the unk

norm_ubool

  • Default: True

  • Normalize the unk by 1/sqrt(N_G) if N_G if the number of grid point

norm_c: bool

  • Default: False

  • Whether to normalize the planewave coefficients (C_G) such that <C_G|C_G> = 1

Parameters for write_vesta

unkunk object

  • Default: have to provide one unk to plot

realonly: bool

  • Default: False

  • Generate only real part of the unk

poscar: POSCAR file

  • Default: POSCAR in the current directory

filenamestr

  • Default: ‘unk’

  • The unk_r.vasp (real) and unk_i.vasp (imaginary) will be generatated

ncolint

  • Default: 10

  • The number of column of the unk values in the VESTA file