Thank Nicola and Paolo for the reply. I did some further tests. The oxygen psp (both fhi form and input file) was downloaded from http://www.abinit.org/downloads/psp-links/gga_fhi. In the previous test, I converted fhi to UPF directly. Following Nicola's suggestion, I regenerated the cpi file with 08-O.GGA.ini using fhi98pp. The output (O.cpi) is converted to UPF using fhi2upf. The mesh of the new psp (O.cpi.UPF) starts from 7.81250000000E-04, the same as 08-O.PBE.fhi.UPF, but is slightly different from 7.81252980657E-04 in O.pbe-mt.UPF. The resulting lattice constant is 4.633 A, consistent with what I found before.
In the attachment, I include the input/output using O.pbe-mt.UPF (2.d) and O.cpi.UPF (10.d). Best Deyu > Message: 1 > Date: Tue, 28 Jun 2011 09:31:17 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] oxygen pseudopotential in tio2 > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <2A8AABA7-2A96-4B25-93B5-21C3E1FC86D1 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; > format=flowed > > > On Jun 28, 2011, at 3:27 , Deyu Lu wrote: > > > There seems to be a bug in the <PP_HEADER> > section of O.pbe-mt.UPF, > > where Max angular momentum component is set to 1 > instead of 2. > > this should be correct: the projectors have a maximum > angular? > componente l=1, > while l=2 is in the local part only > > > In the end, I was quite confused about the fact that a > very small? > > change in > > the mesh (<5d-3 max at 80 a.u.) can cause a > difference in the? > > lattice constant by 1%. > > interesting... > > P. > --- > Paolo Giannozzi, Dept of > Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > ------------------------------ > > Message: 2 > Date: Tue, 28 Jun 2011 08:46:43 +0100 > From: Nicola Marzari <nicola.marzari at materials.ox.ac.uk> > Subject: Re: [Pw_forum] oxygen pseudopotential in tio2 > To: PWSCF Forum <pw_forum at pwscf.org> > Cc: Deyu Lu <deyulu at yahoo.com> > Message-ID: <4E0986E3.9000605 at materials.ox.ac.uk> > Content-Type: text/plain; charset=ISO-8859-1; > format=flowed > > > > Thanks Deyu Lu for this very careful analysis. > > It looks like the two pseudos are coming from the same > source > (the FHI fhi98pp repository), but 08-O.PBE.fhi.UPF as a UPF > conversion > of the abinit PSP library, while O.pbe-mt.UPF as a direct > conversion > from the fhi98pp output. > > My first guess is that either > > 1) the fhi to UPF conversion for O.pbe-mt.UPF was not done > properly > > or > > 2) the fhi to UPF converter messes up the start of the > radial mesh. > > Would you be so kind to test 1) - i.e. download/compile the > fhi code, > obtain the TM pseudopotential with their parameters, > convert it to > UPF, and test? > > If it comes out right, either the conversion was not done > properly or > the converter has been fixed. If it comes out wrong, there > is a problem > with the converter. > > Very much appreciated, > > ??? ??? ??? > nicola -------------- next part -------------- A non-text attachment was scrubbed... Name: output.tar.gz Type: application/x-gzip Size: 70548 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110628/ea982ac4/attachment-0001.bin
