Guangping, Your header for th UPF pseudo is C, while that of psf is N...
Nevertheless, the way to proceed, for the moment, would be to take a look at http://www.pwscf.org/wiki/index.php/Unified_pseudopotential_format where the UPF format is fully specified. Then you could write a converter for the two formats. Otherwise, the cutoff radii of the UPF pseudo, including the nonlinear core correction radius, for the pseudos you have used in UPF format must be specified somewhere. Maybe in a website where you can download them: either specified explicitly or a citation to a publication that has used the cited pseudo. The problem I see is that UPF needs the nonlinear core correction radius, and this is written nowhere in the psf file. You would need to calculate it by the information on how the pseudo core charge is determined given in the ATOM manual. Either you would deduce this or you could "cheat" by taking the nlcc radius directly from the .inp file, if you have it. Either way, perhaps the easiest way to proceed would be to change the routine wrapup.f in ATOM, adding lines to write a full UPF file, besides the psf and vps ones. It would be nice if this were added to ATOM, because the UPF format is now read by several standard plane-wave programs and one painful thing is that whenever we have to check siesta calculations against PW ones, we never have the exactly corresponding pseudo. Marcos On Wed, Sep 29, 2010 at 4:53 AM, Guangping Zhang <[email protected]> wrote: > Dear siesta users: > Now I have to convert the pseudopotential upf format used in ATK into psf > format used in Siesta or vice versa. > And I saw they are generated by the same progaram "ATOM",so there must be > some way to convert them mutually. > The head of upf file: > --------------------------------------------------------- > <PP_INFO> > ATM3 no_date Troullier-Martins > </PP_INFO> > <PP_HEADER> > 0 Version Number > C Element > NC Norm - Conserving pseudopotential > T Nonlinear Core Correction > SLA PW PBE PBE PBE Exchange-Correlation functional > 4 Z valence > 0 Total energy > 0.0000000 0.0000000 Suggested cutoff for wfc and rho > 3 Max angular momentum component > 1006 Number of points in mesh > 4 4 Number of Wavefunctions, Number of Projectors > Wavefunctions nl l occ > 2S 0 2 > 2P 1 2 > 3D 2 0 > 4F 3 0 > </PP_HEADER> > ----------------------------------------------------- > while the head of psf file: > ------------------------------------------------ > N pb nrl pcec > ATM3 12-MAR-06 Troullier-Martins > 2s 2.00 r= 1.24/2p 3.00 r= 1.24/3d 0.00 r= 1.24/4f 0.00 r= 1.24/ > 4 0 1018 0.354107453809E-03 0.125000000000E-01 5.00000000000 > Radial grid follows > ------------------------------------------------------- > So they are both generate by ATOM,but in siesta ,the ATOM does not have the > functional to generate upf format. > > Who can help me out? > > Thanks in advance! > > Yours Guangping > 2010-09-29 > ------------------------------ > Guangping Zhang >
