[Pw_forum] Serious PW91 bug (Was: Bug in fhi2upf.x?)
giannozz at democritos.it
Wed Feb 15 10:27:20 CET 2012
On Tue, 2012-02-14 at 18:29 +0100, Henning Glawe wrote:
> fhi2upf.x has a hard-coded special case for this, and writes 'PW' in the
> resulting UPF files.
fixed. Ok, this is a problem that occurred only in an exotic case,
and was quite easy to spot ...
> ! special case : PW91 = GGX + GGC
> else if ('PW91'.EQ. TRIM(dftout) ) then
> call set_dft_value (iexch,1) !Default HG: slater exchange
> call set_dft_value (icorr,1) !Default
... while this is WRONG, affects all PW91 calculations since v.4.3,
and may easily go unnoticed. The correct line is
call set_dft_value (icorr,4)
Thank you for reporting this.
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
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