[Q-e-developers] Funny check

Paolo Giannozzi giannozz at democritos.it
Tue Feb 22 15:32:34 CET 2011


In Modules/read_upf_v2.f90:

    ! CHECK for bug in version 2.0.0 of UPF file, occurring for  
ultrasoft pseudopotentials
    IF ( version_compare(upf%nv, '2.0.1') == 'older' .and. upf% 
tvanp .and.  &
         .not. upf%tpawp ) CALL errore('read_upf_v2',&
                    'Ultrasoft and PAW pseudopotential generated with &
                   & code version equal or older than QE 4.0.5 can  
contain &
                   & a bug compromising the quality of the  
calculation. &
                   & Regenerate the pseudopotential file with a newer  
version &
                   & of the ld1 code!', 1)

The comment says "Ultrasoft"
The error message says "Ultrasoft and PAW"
The check is performed when "Ultrasoft and not PAW"
Who is right?

P.
---
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy






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