abipy
  • Overview
  • Getting AbiPy
  • Changelog
  • Bibliography
  • Scripts
  • AbiPy Gallery
  • Graphical interface
  • Post-processing How-To
  • TaskManager
  • Manager Examples
  • Flow Gallery
    • Band structure flow
    • Band structure flow with factory functions
    • Band structure w/wo magnetization
    • Band structure with/without SOC
    • Bethe-Salpeter flow with factory functions
    • Born effective charges and dielectric tensors with DFPT
    • Conductivity in metals
    • Convergence of phonons in metals wrt ngkpt and tsmear
    • Convergence studies of e-DOS wrt ngkpt
    • Convergence study with different k-meshes
    • Delta SCF calculation: luminescence of an Eu-doped phosphor
    • Delta SCF calculation: luminescence of the NV- center in diamond
    • Dynamical magnetic charges
    • Effective masses with DFPT
    • Effective masses with finite difference
    • Elastic constants and piezoelectric tensor with DFPT
    • Equation of state
    • FOO BAR
    • FOO BAR
    • FOO BAR
    • FOO BAR
    • Flexoelectric Tensor
    • Flow for QHA calculations with 2 DOFs
    • Flow for quasi-harmonic calculations under development
    • Flow for v-ZSISA-QHA calculations
    • G0W0 convergence study
    • G0W0 flow with convergence study wrt nband
    • G0W0 flow with factory functions
    • GWR flow with convergence studies
    • Gruneisen parameters with DFPT phonons and finite difference
    • Isotropic superconductivity
    • KS + U calculations
    • Non-linear optical properties with DFPT
    • Optic Flow
    • Phonon-limited mobilities in semiconductors
    • Phonons + dynamical quadrupoles
    • Phonons with DFPT
    • Phonons with WFQ files (q-mesh denser than k-mesh)
    • Phonopy with AbiPy flow
    • Raman with BSE and frozen phonon
    • Raman with independent-particle approximation (optic)
    • Relaxation + bands
    • Relaxation flow
    • Relaxation flow
    • Relaxation of Al with different k-meshes and tsmear
    • Relaxation with different k-meshes
    • Starting a Flow from external files
    • e-Bands with frozen phonon
    • e-ph ZPR at the band edges with the generalized Frohlich model
    • e-ph ZPR of band edges with generalized Frohlich model
    • e-ph matrix elements along a q-path
    • e-ph matrix elements along q-path
    • e-ph scattering potentials
  • Flows How-To
  • API documentation
  • Coding guide
  • Documenting AbiPy
abipy
  • Flow Gallery
  • View page source

Flow Gallery

This gallery contains python scripts to generate AbiPy flows from the command line.

Run the scripts to generate the directory with the flow, then use the abirun.py script to execute the flow. Alternatively, one can use the -s option to generate the flow and run it immediately with the scheduler. Use --help for further information on the available options.

Note that the figures can only show the initial configuration of the Flow. Additional Works generated at runtime won’t be displayed. To visualize the entire Flow, you need to run the script and then use:

abirun.py FLOWDIR graphviz

where FLOWDIR is the directory of the Flow.

Warning

The following examples show how to use python and the AbiPy API to generate and run Abinit calculations in a semi-automatic way. These examples are not supposed to produce physically meaningful results as input parameters are usually underconverged.

Band structure flow

Band structure flow

Band structure flow with factory functions

Band structure flow with factory functions

Band structure w/wo magnetization

Band structure w/wo magnetization

Band structure with/without SOC

Band structure with/without SOC

Bethe-Salpeter flow with factory functions

Bethe-Salpeter flow with factory functions

Born effective charges and dielectric tensors with DFPT

Born effective charges and dielectric tensors with DFPT

Conductivity in metals

Conductivity in metals

Convergence of phonons in metals wrt ngkpt and tsmear

Convergence of phonons in metals wrt ngkpt and tsmear

Convergence studies of e-DOS wrt ngkpt

Convergence studies of e-DOS wrt ngkpt

Convergence study with different k-meshes

Convergence study with different k-meshes

Delta SCF calculation: luminescence of an Eu-doped phosphor

Delta SCF calculation: luminescence of an Eu-doped phosphor

Delta SCF calculation: luminescence of the NV- center in diamond

Delta SCF calculation: luminescence of the NV- center in diamond

Dynamical magnetic charges

Dynamical magnetic charges

Effective masses with DFPT

Effective masses with DFPT

Effective masses with finite difference

Effective masses with finite difference

Elastic constants and piezoelectric tensor with DFPT

Elastic constants and piezoelectric tensor with DFPT

Equation of state

Equation of state

FOO BAR

FOO BAR

FOO BAR

FOO BAR

FOO BAR

FOO BAR

FOO BAR

FOO BAR

Flexoelectric Tensor

Flexoelectric Tensor

Flow for QHA calculations with 2 DOFs

Flow for QHA calculations with 2 DOFs

Flow for quasi-harmonic calculations under development

Flow for quasi-harmonic calculations under development

Flow for v-ZSISA-QHA calculations

Flow for v-ZSISA-QHA calculations

G0W0 convergence study

G0W0 convergence study

G0W0 flow with convergence study wrt nband

G0W0 flow with convergence study wrt nband

G0W0 flow with factory functions

G0W0 flow with factory functions

GWR flow with convergence studies

GWR flow with convergence studies

Gruneisen parameters with DFPT phonons and finite difference

Gruneisen parameters with DFPT phonons and finite difference

Isotropic superconductivity

Isotropic superconductivity

KS + U calculations

KS + U calculations

Non-linear optical properties with DFPT

Non-linear optical properties with DFPT

Optic Flow

Optic Flow

Phonon-limited mobilities in semiconductors

Phonon-limited mobilities in semiconductors

Phonons + dynamical quadrupoles

Phonons + dynamical quadrupoles

Phonons with DFPT

Phonons with DFPT

Phonons with WFQ files (q-mesh denser than k-mesh)

Phonons with WFQ files (q-mesh denser than k-mesh)

Phonopy with AbiPy flow

Phonopy with AbiPy flow

Raman with BSE and frozen phonon

Raman with BSE and frozen phonon

Raman with independent-particle approximation (optic)

Raman with independent-particle approximation (optic)

Relaxation + bands

Relaxation + bands

Relaxation flow

Relaxation flow

Relaxation flow

Relaxation flow

Relaxation of Al with different k-meshes and tsmear

Relaxation of Al with different k-meshes and tsmear

Relaxation with different k-meshes

Relaxation with different k-meshes

Starting a Flow from external files

Starting a Flow from external files

e-Bands with frozen phonon

e-Bands with frozen phonon

e-ph ZPR at the band edges with the generalized Frohlich model

e-ph ZPR at the band edges with the generalized Frohlich model

e-ph ZPR of band edges with generalized Frohlich model

e-ph ZPR of band edges with generalized Frohlich model

e-ph matrix elements along a q-path

e-ph matrix elements along a q-path

e-ph matrix elements along q-path

e-ph matrix elements along q-path

e-ph scattering potentials

e-ph scattering potentials

Download all examples in Python source code: flow_gallery_python.zip

Download all examples in Jupyter notebooks: flow_gallery_jupyter.zip

Gallery generated by Sphinx-Gallery

Previous Next

© Copyright 2023, M. Giantomassi and the AbiPy group. Last updated on May 27, 2025.

Built with Sphinx using a theme provided by Read the Docs.