We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive supercells of the traditional linear-response approach; instead, unit cells are used with monochromatic perturbations that significantly reduce the computational cost of determining Hubbard parameters. HP is an open-source software distributed under the terms of the GPL as a component of Quantum ESPRESSO. As with other components, HP is optimized to run on a variety of different platforms, from laptops to massively parallel architectures, using native mathematical libraries (LAPACK and FFTW) and a hierarchy of custom parallelization layers built on top of MPI. The effectiveness of the code is showcased by computing Hubbard parameters self-consistently for the phospho-olivine LixMn1/2Fe1/2PO4 (x=0,1/2,1) and by highlighting the accuracy of predictions of the geometry and Li intercalation voltages. Program summaryProgram Title:HPCPC Library link to program files:https://doi.org/10.17632/xsbtkpknf7.1Licensing provisions: GNU General Public License v 2.0Programming language: Fortran 95External routines:HP is a tightly integrated component of the Quantum ESPRESSO distribution and requires the standard libraries linked by it: BLAS, LAPACK, FFTW, MPI.Nature of problem: Calculation of Hubbard interaction parameters for DFT+U and DFT+U+V.Solution method: Hubbard parameters are expressed in terms of the inverse response matrices to localized perturbations of the atomic occupations. The response matrices are computed using density-functional perturbation theory to first order (linear-response theory) in the reciprocal space, that allows to reconstruct the response to a localized perturbation (obtained from calculations in an appropriately sized supercell) as the superposition of the responses to a series of monochromatic perturbations in a primitive unit cell, thus reducing significantly the computational cost. The response matrices are computed via a self-consistent solution of the static Sternheimer equation, whose implementation does not require the calculation of any virtual states. Pseudopotentials (norm-conserving, ultrasoft, projector augmented wave) are used in conjunction with plane-wave basis sets and periodic boundary conditions.Additional comments including restrictions and unusual features: Local and semi-local exchange-correlation kernels only. Noncollinear spin-polarized formalism is not supported, only collinear spin-polarized or non-spin-polarized cases can be treated. Spin-orbit coupling cannot be used. Calculation of Hund's J is not supported. Multiple Hubbard channels per atom are not supported. The Hubbard manifold can be only constructed on atomic orbitals, both orthogonalized and non-orthogonalized, while Wannier functions (as well as other localized basis sets) are not supported. The linear-response approach we adopt here typically results in Hubbard parameters that are unphysically large for closed shell states [1]. No virtual orbitals are used, nor even calculated.The distribution file of this program can be downloaded from the Quantum ESPRESSO website: http://www.quantum-espresso.org/, and the development version of this program can be downloaded via Git from the GitLab website: https://gitlab.com/QEF/q-e. Interactions with end users of the HP code happen via a mailing-list forum of Quantum ESPRESSO: https://www.quantum-espresso.org/forum. Documentation of the HP code is tightly coupled with the code and is done via standard code comments; different subroutines that implement different equations of the DFPT formalism contain references to the two main papers [2,3] describing in detail theory behind the implementation.
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