Wannier90

Note

The Wannier90 plugin referenced below is available in the EPFL version.

Description

Wannier90 is a tool for obtaining maximally localized wannier functions from DFT calculations. The Wannier90 code is freely available under the GNU LGPL license (the Wannier90 installation guide and the source can be found here).

In AiiDA, this plugin will support input to wannier90, through any calculations done in QE, via the pw2wannier90.x code.

Supported codes

  • tested on Wannier90 v2.0.1

Inputs

  • parent_calculation, The parent calculation can either be a PW calculation or Wannier90. See the Files Copied for more details.

    Note

    There are no direct links between calculations. The use_parent_calculation will set a link to the RemoteFolder attached to that calculation. Alternatively, the method use_parent_folder can be used to set this link directly.

  • kpoints, class KpointsData Reciprocal space points on which to build the wannier functions. Note that this must be an evenly spaced grid and must be constructed using an mp_grid kpoint mesh, with {‘FORCE_KPOINTS_LIST’: True} setting in the PW nscf calculation. It is a requirement of Wannier90, though not of this plugin, that symmetry not be used in the parent calculation, that is the setting card ['SYSTEM'].update({'nosym': True}) be applied in the parent calculation.

  • kpoints_path, class KpointsData (optional) A set of kpoints which indicate the path to be plotted by wannier90 band plot feature.

  • parameters, class ParameterData Input parameters that defines the calculations to be performed, and their parameters. Unlike the wannier90 code, which does not check capitilization, this plugin is case sensitive. All keys must be lowercase e.g. num_wann is acceptable but NUM_WANN is not. See the Wannier90 documentation for more details.

  • precode_parameters, class ParameterData (optional) Input parameters for the precode. For this plugin the precode is expected to be pw2wannier. As with parameters, all keys must be capitalized. See the Wannier90 documentation for more details on the input parameters for pw2wannier.

  • structure, class StructureData Input structure mandatory for execution of the code.

  • projections, class OrbitalData An OrbitalData object containing it it a list of orbitals

Note

You should construct the projections using the convenience method gen_projections. Which will produce an OrbitalData given a list of dictionaries. Some examples, taken directly from the wannier90 user guide, would be:

  1. CuO, SP, P, and D on all Cu; SP3 hyrbrids on O.

    In Wannier90 Cu:l=0;l=1;l=2 for Cu and O:l=-3 or O:sp3 for O

    Would become {'kind_name':'Cu','ang_mtm_name':['SP','P','D']} for Cu and {'kind_name':'O','ang_mtm_l':-3} or {..., 'ang_mtm_name':['SP3']} for O

  2. A single projection onto a PZ orbital orientated in the (1,1,1) direction:

    In Wannier90 c=0,0,0:l=1:z=1,1,1 or c=0,0,0:pz:z=1,1,1

    Would become {'position_cart':(0,0,0),'ang_mtm_l':1,'zaxis':(1,1,1)} or {... , 'ang_mtm_name':'PZ',...}

  3. Project onto S, P, and D (with no radial nodes), and S and P (with one radial node) in silicon:

    In Wannier90 Si:l=0;l=1;l=2, Si:l=0;l=1;r=2

    Would become [{'kind_name':'Si','ang_mtm_l':[0,1,2]}, {'kind_name':'Si','ang_mtm_l':[0,1],'radial_nodes':2}]

  • settings, class ParameterData An optional dictionary that activates non-default operations. Possible values are:

    • ‘INIT_ONLY’: If set to true, will only initialize the calculation, but will not run the actual wannierization. That is, wannier90.x -pp aiida.win and precode2wannier < aiida.in > aiida.out will be run only. This is ideal in use as a start point for future restarts.
    • ‘ADDITIONAL_RETRIEVE_LIST’: A list of additional files to be retrieved at the end of the calculation.
    • ‘ADDITIONAL_SYMLINK_LIST’: A list of additional files to be symlinked from the parent calculation.
    • ‘ADDITIONAL_COPY_LIST’: A list of additional files to be copied from the parent calculation.

  • use_preprocessing_code a preprocessing code may be supplied, currently the code must be a pw2wannier code, with which the initial setup of the wannierization will be performed. If a pre_processing_code is supplied the following will be run. wannier90.x -pp aiida.win, precode2wannier < aiida.in > aiida.out, wannier90.x aiida.win. However, if no preprocessing code is supplied only wannier90.x aiida.win will be run.

Files Copied

Depending on the startup settings used, and what the parent calculation was will alter which files are copied, which are symlinked see the table below. The goal being to copy the minimum number of files, and to not symlink to files that will be rewritten. The calculation names used in the table are:

  • NOT WANNIER The parent is not a wannier calculation
  • HAS PRECODE A wannier90 calculation run with a precode, e.g. initializations
  • NO PRECODE A wannier90 calculation run with no precode, e.g. restarts

The following operations will be performed on the files:

  • copy: the file, if present, is copied from the parent
  • sym: the file, if present, will be symlinked to the parent
  • none: the file will neither be copied or symlinked
Parent Calculation
Child Calculation
  • NOT WANNIER
  • HAS PRECODE
  • NO PRECODE
  • HAS PRECODE
  • ./out/ copy
  • .EIG,.MMN,.UNK none
  • .AMN none
  • .CHK none
  • ./out/ sym
  • .MMN,.UNK sym
  • .AMN, .EIG none
  • .CHK none
  • ./out/ sym
  • .MMN,.UNK sym
  • .AMN, .EIG none
  • .CHK none
  • NO PRECODE
  • NOT ALLOWED
  • ./out/ sym
  • .MMN,.UNK sym
  • .AMN, .EIG sym
  • .CHK copy
  • ./out/ sym
  • .MMN,.UNK sym
  • .AMN, .EIG sym
  • .CHK copy

Note

For the case where the child has precode and the parent is a wannier calculation the .MMN file will hard-set not to be written, regardless of what is in the precode_parameters. (i.e. if the parent is not a wannier90 calc, WRITE_MMN = .false. is automatically set in precode.)

Note

The .MMN file is only calculated for the case of the parent being a NOT WANNIER. (See the table) If, for whatever reason, you wish to recalculate these files please use NOT WANNIER as a parent.

Outputs

  • output_parameters ParameterData (accessed by calculation.res) Contains the scalar properties. Currently parsed parameters include:
    • number_wannier_functions: the number of wannier functions
    • Omega_D, Omega_I, Omega_OD, Omega_total wich are: the diagonal \Omega_D, invariant \Omega_I, offdiagonal \Omega_{OD}, and total spread \Omega_{total}. Units are always Ang^2
    • wannier_functions_output a list of dictionaries containing:
      • coordinates: the center of the wannier function
      • spread: the spread of the wannier function. Units are always Ang^2
      • wannier_function: numerical index of the wannier function
      • im_re_ratio: if available the Imaginary/Real ratio of the wannier function
    • Warnings: parsed list of warnings
    • output_verbosity: the output verbosity, throws a warning if any value other than default is used
    • preprocess_only: whether the calc only did the preprocessing step wannier90 -pp
    • r2_nm_writeout: whether r^2 nm file was written
    • wannierise_convergence_tolerence: the tolerance for convergence, units of Ang^2
    • xyz_wf_center_writeout: whether xyz_wf_center file was explicitly and independently written
    • Other parameters, should match those described in the user guide
  • interpolated_bands BandsData If available, will parse the interpolated bands and store them.

Errors

Errors of the parsing are reported in the log of the calculation (accessible with the verdi calculation logshow command). Moreover, they are stored in the ParameterData under the key warnings, and are accessible with Calculation.res.warnings.