[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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