Commands (mainprogram process)

Get the basic information about the code

mainprogram basicinfo

It provides information about these subprocesses.

- process = jobscript generates the job scripts for the calculations

- process = search, search for data in materials project database

- process = download, download QE and VASP input files

- process = oqmd-search, search for data in oqmd database

- process = oqmd-download, download QE and VASP input files

- process = aflow-search, search for data in aflow database

- process = aflow-download, download QE and VASP input files

- process = data-combine, combining and eliminating duplicate inputs from different database

- process = process-info, information about various QE+VASP calculations,

- process = epw-info for EPW calculations

- process = wt-info for wanniertools calculations

- process = elastic-input, to create vasp input files with deformations

- process = compute-elastic, to compute elastic properties

- process = magenum, to create vasp input files for different magnetic state

- process = fermisurface to plot fermi surface from vasprun.xml

- process = charge-input for creating input files for systems with non-zero net charge

- process = pressure-input for creating input files for different pressure

- process = change_k for updating kpoint mesh according "kpoint.in" file.

- process = primtoconv for changing primitive to conventional unit cell (VASP)

- process = magmom_extract for exacting final magnetic moment for magnetic calculations, available for VASP.
  Turn on LORBIT to tag to print final magnetization.

- process = history to print latest 10 mainprogram command executed
  First execute 'history -a' in command line before process = history.
  For MacOs, replace it by ~/.zsh_history in the mainprogram file

Let’s look at the “process-info” command,

mainprogram process-info

- process = e0, to extract the total energies per atom and store in econv_vasp.csv file (QE+VASP)

- process = 1, relax-scan. This will relax the structure for the first time (QE+VASP).
  Now a R{id}-{name} and R{id}-{name}/relax folders are created

- process = 2 updates the input file with new structure (QE+VASP)
  For process = 2, further-relax-input.
  process = 3 resubmit the relaxation with updated input files
  For process = 3, further-relax-scan
  Repeat process = 2 and 3 for more relaxation (QE+VASP)

- process = 4, create-inputs, (QE).
  Default: qmesh = kmesh/2 along each direction for el-ph calculations
  provide qpoint.in file to provide qpoint mesh for phonon calculation
  All the necessary inputs are created
  inside folders scf_dir,matdyn_dir,elph_dir,q2r_dir,kpath

- process = 5, fine-scan, This perform scf calculations with fine k grid
  Now a R{id}-{name}/calc folder is created (QE)

- process = 6, coarse-scan, performs scf calculations with a coarse k grid (QE)

- process = 7, ph-scan. Performs ELECTRO-PHONON coupling (EPC) calculations (QE)

- process = checkph, to check the status of the EPC calculations.

- process = 8, q2r-scan (QE)

- process = 9, matdyn-scan (QE)

- process = 10, matdyn-dos-scan. Phonon DOS calculation (QE)

- process = 11, lambda-scan (QE)

- process = 12, phonband-scan. Processing phonon dos (QE)

- process = 13, bandscf-scan (QE+VASP)
  R{id}-{name}/bands folder is created
  for electronic bandstructure and density of states calculations

- process = 14, band-scan. NonSCF band Structure calculation (QE)

- process = 15, bandp-scan. Processing Bandstructure data (QE+VASP)

- process = 16, dos-scan. eDOS calculations (QE+VASP)

- process = 17, dosp-scan. Processing totalDOS (QE)

- process = 18, pdos-scan Processing partial DOS (QE)

- process = 19, plot-scan (QE+VASP)

- process = 20, clean-scan, Removing wavefunctions and bulky folders (QE)

- process = 21, extract-scan, Extracting EPC results and store in result.csv file (QE)

- process = 22, Extracting total energy (QE+VASP) of convergence tests
  for different plane wave cutoff and kpoint mesh.
  run after process=convtest.

- process = 23, dynmat-scan, Obtain atomic displacement files (QE)
  for vibrational mode at Gamma point

- process = 24, distortion-relax-scan, relaxing distorted structure (QE)

- process = 25, distortion-energy-scan,
  collecting distorted structure relaxation results (QE)

- process = 26, pressure-relax-scan, SCF calculations for different pressure (QE+VASP).
  Use 'pressure.in' file with v1 pressure1, v2 pressure2, .... in different line

- process = 27, pressure-ph-scan, phonon calculation for different pressure (QE).
  Create input file ph-{id}-{name}.in with 'mainprogram epw1'.
  ph-q.in file is provided for phonon calculation at particular q point,
  otherwise, provide qpoint.in file for direct generic phonon calculation.
  File ph-q.in file has nq1 nq2 nq3 and metal info on different line.
  if T or t are used, calculation is performed for metal.

- process = 28, delete pressure folder (QE)

- process = 29, element substitution. check 'site_subs.py h' (QE+VASP)

- process = convtest, perform convergence tests for Ecut and kpoint mesh (QE+VASP)

- process = compound, obtain details about compounds, such as structural information before and after relaxation, electron count, Fermi level, kinetic energy cutoff, k-point mesh, etc. (QE+VASP).

- process = primtoconv, to change structure into conventional unit cell
  ,useful for vasp+phonopy calculations

- process = pd, computing thermodynamic stability
  using pymatgen with 'econv.csv' file

- process = phono1, to make supercell and submit scf calculations for different displacement.
  To specify the dimensions of the supercell, utilize the "setting.conf" file. Without this specification, the code will default to creating a 2 x 2 x 2 supercell. Note: Consider starting from primitive cell to create supercell.

- process = phono2, computing force constant

- process = phono3, computing and plotting thermodynamic properties

- process = phono4, computing and plotting phonon band

- process = phono5, printing symmetry analysis

- process = phono-qha,
  Computing temperature and pressure dependent thermal properties

- process = ev-collect, extracting the total energies
  for different isotropic volumes from VASP calculations
  Do 'mainprogram 26' calculation before process = ev-collect

- process = phono1-pressure,
  submit phono1 calculations for different isotropic volumes

- process = phono2-pressure,
  submit phono2 calculations for different isotropic volumes

- process = phono3-pressure,
  submit phono3 calculations for different isotropic volumes

- process = phono4-pressure,
  submit phono4 calculations for different isotropic volumes

- process = eos-bm, equation of state fitting using Birch-Murnaghan fit

- process = eos-vinet, equation of state fitting using vinet fit

mainprogram epw-info

- perform relaxation and ground-state calculations with process from 1 - 4

- process = epw1 , preparing input files for scf, non-scf, phonon calculations (QE (all), VASP (scf))

- process = qe-ph , scf and phonon calculations (QE)

- process = epw2 , copy phonon files in save directory (QE)

- process = epw3 , projection calculations for scdm projection (QE)

- process = epw4 , fitting procedure to obtain scdm parameters (QE)

- process = wann-scdm , preparing input files (QE)
  for wannierization using scdm projections

- process = wann-file , preparing input files (QE+VASP)
  for wannierization taking projections from projection.in file

- process = wann-random , preparing input files (QE+VASP)
  for wannierization using random projections

- process = 13,14,15,16,17,18 for bandstructure and DOS calculations
  for analyzing and determining different windows (QE (all) + VASP)

- process = epw5 , preparing inputfiles for QE bandstructure (QE)
  calculation using kpoints from wannier calculation (to obtain bands on same k-points)

- process = epw-scdm, epw-file, epw-random , preparing input (QE)
  files for epw calculations (anisotropic Eliashberg-Migdel approximations)
  with different projection schemes

# Note1: Utilize atom- and orbital-resolved density of states to provide initial Wannier projections.

# Note2: To assess the quality of the Wannier orbitals, compare the Wannier interpolated band structure and Fermi surface with those obtained from KS orbitals.

# Note3: Consider symmetrization of the Wannier interpolated Hamiltonian, if necessary.

mainprogram wt-info

  - First repeat all the calculations as described in 'mainprogram epw-info' command upto wannierization

  - process = wt1, prepare input file wt.in required for initial bulk bandgap calculation
    if not found, it will create a default one
    copy 'wt-{id}-{name}.in' file from 'WT_dir' to
    R{id}-{name}/epw/ folder where wannierization process was done
    Please include slab dimension even in bulk calculation,
    so that it produces 'POSCAR-slab' file
    which is used by ASE package to create 'KPATH_SLAB' for slab system

  - process = wt2, prepare input file for other calculations including surfaces
Edit 'wanniertool_input' key in config.json according to properties of interest