PW screened hybrid NSCF

Hybrid NSCF reads the charge density, binary wfk*_pw.dat wavefunctions and weighted occupations in eig_occ.txt from a converged SCF calculation. It keeps that source fixed while solving a new K-point list or additional target bands. No new file format is required.

SCF

Use a complete, uniformly weighted source mesh and:

calculation scf
suffix hybrid
basis_type pw
dft_functional HSE
smearing_method fixed
symmetry -1
kpar 1
bndpar 1
exxace false
exx_gamma_extra false
out_chg 1
out_wfc_pw 2
out_freq_ion 0
cal_force 0
cal_stress 0

NSCF

Keep the same structure, pseudopotentials and cutoffs. In a separate output directory, retain the shared settings above, replace KPT with the target points, and change:

calculation nscf
read_file_dir ../scf/OUT.hybrid
init_wfc random
nbands 20
out_band 1
out_wfc_pw 0
out_chg 0

Supports CPU/CUDA and nspin 1/2; use one MPI rank for CUDA. ACE, SOC, unscreened exchange, forces and stress are unsupported in this workflow. Set symmetry -1: input 0 is accepted but PW EXX resets it to -1 at runtime.

HSE defaults to exx_singularity_correction limits, as in LCAO. Set gygi to retain the historical PW correction, which can produce jumps at source K points. Use matching SCF/NSCF settings for consistent bands. Do not use Methfessel-Paxton smearing (mp/mp2/mp3) for the source: it can write occupations outside [0, k-point weight], which hybrid NSCF rejects; the non-negative schemes (fixed, gauss, mv, fd) are accepted. Configuration differences or missing INPUT.info produce warnings; missing or incompatible numerical source data produces an error.

Verification

With MPI and LibXC enabled, substitute your configured executable/build paths:

cmake --build build --target MODULE_PW_pw_hybrid_source
OMP_NUM_THREADS=1 ctest --test-dir build -R '^MODULE_PW_pw_hybrid_source$'
# Frozen-source band regressions: tests/01_PW/nscf_hse_same and nscf_hse_path
cd tests/01_PW
OMP_NUM_THREADS=1 bash ../integrate/Autotest.sh -a <abacus> -r '^nscf_hse'