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Reduce allowed minimum distance to 0.6 angstrom squared in DFT-MC (#4897)

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SY Wang 2026-03-03 17:35:01 +08:00 • committed by GitHub
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src/motion/mc/mc_coordinates.F
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@ -96,7 +96,7 @@ CONTAINS
! initialize some stuff
loverlap = .FALSE.
rmin = 3.57106767_dp ! 1 angstrom squared
rmin = 1.28558315_dp ! 0.6 angstrom squared
! get the particle coordinates and the cell length
CALL force_env_get(force_env, cell=cell, subsys=oldsys)