Keywords

This page introduces keywords used in the workflow. These keywords needs to be added to the INCAR file.

OVERVIEW

Tag	meaning	value	default
LWANNIER90	Do we want to use the interface?	TRUE/FALSE	FALSE
W90_SPIN	Which collinear spin channel to compute?	0->all,1->up,2->down	0->all
LCALC_MMN	Do we want calculate mmn matrix?	TRUE/FALSE	TRUE
LCALC_AMN	Do we want calculate amn matrix?	TRUE/FALSE	TRUE
LWRITE_MMN	Do we want to write .mmn file?	TRUE/FALSE	TRUE
LWRITE_AMN	Do we want to write .mmn file?	TRUE/FALSE	TRUE
LWRITE_EIG	Do we want to write .eig file?	TRUE/FALSE	TRUE
LWRITE_UNK	Do we want the UNK files?	TRUE/FALSE	FALSE
LUNK_FMTED	Do we want the UNK files be human-readable?	TRUE/FALSE	FALSE
LREDUCE_UNK	Do we want the UNK files be reduced in size?	TRUE/FALSE	FALSE
LWRITE_SPN	Do we want the .spn files? (Serial only)	TRUE/FALSE	FALSE
LSPN_FMTED	Do we want the .spn files be human-readable?	TRUE/FALSE	FALSE

Detailed explanations

LWANNIER90

• type = Boolean
• default = .FALSE.
• This tag specify whether to enable the VASP2WANNIER90 interface.

W90_SPIN

• type = Integer
• default = 0
• Acceptable value = 0(for all), 1(for up), 2(for down)
• This tag specify which spin channel to be calculated. This tag only works with collinear spin polarized case.

LCALC_MMN

• type = Boolean
• default = .TRUE.
• This tag specify whether calculate MMN Matrix. (overlap)

LCALC_AMN

• type = Boolean
• default = .TRUE.
• This tag specify whether calculate AMN Matrix. (projection)

LWRITE_MMN

• type = Boolean
• default = .TRUE.
• This tag specify whether write MMN Matrix. (overlap)
• (*) if LCALC_MMN=.FALSE. then this is set to .FALSE. automatically
• output:
  • spin-degenerate case : wannier90.mmn
  • spin-polarized case : wannier90.up.mmn and/or wannier90.dn.mmn
  • non-collinear spin case: wannier90.mmn

LWRITE_AMN

• type = Boolean
• default = .TRUE.
• This tag specify whether write AMN Matrix. (projection)
• (*) if LCALC_AMN=.FALSE. then this is set to .FALSE. automatically
• output:
  • spin-degenerate case : wannier90.amn
  • spin-polarized case : wannier90.up.amn and/or wannier90.dn.amn
  • non-collinear spin case: wannier90.amn

LWRITE_EIG

• type = Boolean
• default = .TRUE.
• This tag specify whether write EIG Matrix. (eigenvalue)
• output:
  • spin-degenerate case : wannier90.eig
  • spin-polarized case : wannier90.up.eig and/or wannier90.dn.eig
  • non-collinear spin case: wannier90.eig

LWRITE_UNK

• type = Boolean
• default = .FALSE.
• This tag specify whether write UNK Matrix. (periodic part of the Bloch function)
• output:
  • spin-degenerate case : UNKxxxxx.1
  • spin-polarized case : UNKxxxxx.1 and/or UNKxxxxx.2
  • non-collinear spin case: UNKxxxxx.NC

LUNK_FMTED

• type = Boolean
• default = .FALSE.
• This tag specify whether the UNK Matrix is written in human readable format.
  • .FALSE. binary format.
  • .TRUE. human readable format.

LREDUCE_UNK

• type = Boolean
• default = .FALSE.
• This tag specify whether the UNK Matrix is written in reduced size. The total grid size is 8 times smaller (each axis 2 times smaller)
  • .FALSE. no reduction on UNK file size is performed.
  • .TRUE. reduction on UNK file size is performed.

LWRITE_SPN

• type = Boolean
• default = .FALSE.
• This tag specify whether write SPN Matrix. (expectation value of the Pauli matrix at each K-point and band)
• output:
  • non-collinear spin case: wannier90.spn

LSPN_FMTED

• type = Boolean
• default = .FALSE.
• This tag specify whether the SPN Matrix is written in human readable format.
  • .FALSE. binary format.
  • .TRUE. human readable format.

deprecated tags

WRITE_MMN_AMN

• type = Boolean
• default = .TRUE.
• This tag specify whether the MMN and AMN Matrix is written in human readable format. Note that this tag does not control whether those matrices are computed.
  • .FALSE. binary format.
  • .TRUE. human readable format.