PAOFLOW is a software tool to efficiently post-process standard first principles electronic structure plane-wave pseudopotential calculations to promptly compute from interpolated band structures and density of states several quantities that provide insight on transport, optical, magnetic and topological properties such as anomalous and spin Hall conductivity (AHC and SHC, respectively), magnetic circular dichroism, spin circular dichroism, and topological invariants.

The methodology is based on the projection on pseudo-atomic orbitals (PAO). Additional features of PAOFLOW include the calculation of selected integrated quantities using adaptive smearing, the ability to add spin orbit coupling using parametrized methods, and the calculation of surface projected band structures.

PAOFLOW is also integrated in AFLOW𝛑: http://aflow.org/src/aflowpi.

PAOFLOW Current Capabilities

  • Construction of PAO Hamiltonians from the DFT wavefunctions onto pseudo atomic orbitals
  • Hamiltonian data for further processing (ACBN0, PAOtransport, etc.)
  • External fields and non scf ACBN0 correction
  • Spin orbit correction of non SO calculations
  • Bands along standard paths in the BZ
  • Interpolation of Hamiltonians on arbitrary Monkhorst and Pack k-meshes
  • Adaptive smearing for BZ and Fermi surface integration
  • Density of states (and projected DOS)
  • Fermi surfaces and spin textures
  • Boltzmann transport (conductivity, Seebeck coefficient, electronic contribution to thermal conductivity)
  • dielectric function (absorption coefficients and EELS)
  • Berry curvature and anomalous Hall conductivity (including magnetic circular dichroism spectra)
  • spin Berry curvature and spin Hall conductivity (including spin circular dichroism spectra)
  • Band topology (Z2 invariants, Berry and spin Berry curvature along standard paths in BZ, critical points)
  • save and restart for interrupted runs

How to Cite

1. M. Buongiorno Nardelli, F. T. Cerasoli, M. Costa, S Curtarolo,R. De Gennaro, M. Fornari, L. Liyanage, A. Supka and H. Wang, PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the Projections of electronic wavefunctions on Atomic Orbital bases, including characterization of topological materials, Comp. Mat. Sci. paper (2017)

Additional references: 1. L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo and M. Buongiorno Nardelli, Effective and accurate representation of extended Bloch states on finite Hilbert spaces, Phys. Rev. B 88, 165127 (2013). [arXiv] 2. L. A. Agapito, S. Ismail-Beigi, S. Curtarolo, M. Fornari and M. Buongiorno Nardelli, Accurate Tight-Binding Hamiltonian Matrices from Ab-Initio Calculations: Minimal Basis Sets, Phys. Rev. B 93, 035104 (2016). [arXiv] 3. L. A. Agapito, M. Fornari, D. Ceresoli, A. Ferretti, S. Curtarolo and M. Buongiorno Nardelli, Accurate Tight-Binding Hamiltonians for 2D and Layered Materials, Phys. Rev. B 93, 125137 (2016). [arXiv] 4. P. D'Amico, L. Agapito, A. Catellani, A. Ruini, S. Curtarolo, M. Fornari, M. Buongiorno Nardelli, and A. Calzolari, Accurate ab initio tight-binding Hamiltonians: effective tools for electronic transport and optical spectroscopy from first principles, Phys. Rev. B, 94, 165166 (2016). [arXiv]


Current Release (v1.0.0)

The current version of PAOFLOW requires a simple sequence of runs from the Quantum ESPRESSO package (tested with v6.1 and the latest v6.2): 1. a self consistent calculation (pw.x) to generate converged electronic density and Kohn-Sham potential on an appropriate Monkhorst and Pack (MP) k-point mesh; 2. a non self consistent calculation (pw.x) to evaluate eigenvalues and eigenfunctions in the full Brillouin zone (nosym and noinv = .true.) for a centered MP mesh of even dimensions; 3. a post-processing run with projwfc.x to obtain the projection of the eigenfunctions on the pseudo atomic basis functions. No further processing of the DFT data is required after this point.


There is a full suite of examples in the examples/ directory of the distribution,including:

EXAMPLE01: Silicon with an spd pseudopotential (bands, density of states, projected density of states, Boltzmann transport and dielectric function). EXAMPLE02: Aluminum with an spd pseudopotential (density of states, Boltzmann transport and dielectric function). EXAMPLE03: Platinum in the local spin density approximation (density of states, projected density of states, Boltzmann transport and dielectric function). EXAMPLE04: Iron with non-collinear magnetism and spin-orbit interaction (bands, band topology, density of states, anomalous Hall conductivity and magnetic circular dichroism). EXAMPLE05: Platinum with non-collinear magnetism and spin-orbit interaction (bands, band topology, density of states, spin Hall conductivity and spin circular dichroism). EXAMPLE06: AlP with ad hoc ACBN0 correction (bands, density of states, Boltzmann transport and dielectric function). EXAMPLE07: Bismuth with the effective spinorbit interaction approximation (bands, density of states).

Below are some sample results.


More Coming Soon!