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RSDFT ( ver.1.3.0 )
Bug fixes:
band unfolding with spin
rsmol in complex16
New features:
DOS calculation with libterzbz ( see lib/libtetrabz/ )
vrho.dat1 format is changed
( version, lattice and atomic coordinates are included )
( previous format still can read )
performance improvement for van der Waals DFT
RSDFT ( ver.1.2.2 )
DOS calculation routine
講習会資料(2016.3.8)
RSDFT ( ver.1.2.1 )
Bug fix: Nonlocal-pseudopotential force
RSDFT ( ver.1.2.0 )
Bug fix: Nonlocal-pseudopotential operations with OpenMP
cpp flag "-D_NO_ERF_" : When the built-in error function is unavailable
Intentioal stop of the program : When a file "exit" or "EXIT" is found, the program stops
RSDFT ( ver.1.1.0 )
Bug fix: reading UPF pseudopotential
doc/UserGuide*.pdf are updated
RSDFT ( ver.1.0.3 )
Bug fix: reading xyz-format in atom_module
RSDFT ( ver.1.0.2 )
Default diagonalization routine in subspace_diag_la_module.f90 has been chenged from DSYEVD to DSYEV, because older MKL (11.2 Update 1 or earlier) may have a failure
RSDFT ( ver.1.0.1 )
FFTE ( http://www.ffte.jp/ ) has been included.
Bug fix: I/O for hybrid-XC