Commit e14b77d
dyzheng
Fix(xc): disable SF builtin dispatch for gga_grad=3
SF builtin (xc_functional_gga_noncol_sf_builtin.cpp) produces
non-convergent results with varying ecutwfc due to numerical
instability from independent FFT sequence divergence.
gga_grad=3 - gga_grad=1:
ecut=20: -0.071 eV
ecut=35: -0.003 eV
ecut=50: +0.291 eV (sign flip!)
Remove dispatch from v_xc so gga_grad=3 falls through to the
numerically stable gradcorr path. SF builtin implementation
retained for future debugging.
Also fix gcc_spin guard and zeta clipping in SF builtin to
match gradcorr conventions (prep for future re-enablement).1 parent 7b07f9f commit e14b77d
2 files changed
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Lines changed: 2 additions & 12 deletions
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