Dear Nichols, Thank you very much for the very useful information. That's OK if it is not possible to convert .psf PP to .fhi PP, I wanted to convert .fhi file to .psf file. Is it possible to do this?
Very often when I generate .psf PP with ATOM using the cutoff radii from other pseudopotential files used by ABINIT et al, the transferability test results were not encouraging. I mean the differences in promotion energies and in eigenvalues are much larger than 1 mRy, sometimes the difference may be on the order of 100 mRy. I always used non-linear core correction, and for this the cutoff radius is set to 0.7 a.u., this information usually not found in pseudopotential files. I feel this is not the cause for the bad transferability test results. I have no idea why my test results are not good. Although by modifying the cutoff radii I can get reasonably good transferability test results, less than 20 mRy. It is time-consuming to test these PP's with bulk materilas. ABINIT has a rich set of pseudopotentials, so I think it's better to convert the ABINIT pseudopotentials, like .fhi files to .psf files so I can directly use them with SIESTA. Do you think the .fhi has enough information so I can convert it to .psf format? Thanks again, Xiaobing Quoting "Nichols A. Romero" <[EMAIL PROTECTED]>: > Xiaobing, > > I think that the simple answer is 'No.' The information contained within the > .psf is insufficient > for converting directly to .fhi. There are a some efforts in the SIESTA > community to modify > ATOM to generate a third pseudopotential format that is more portable > between DFT codes. > However, I do not believe that is in the mainstream version of SIESTA. > > An alternative would be the OPIUM code: > http://opium.sourceforge.net/ > > It can generate NCPP in the .fhi and .psf format directly. However, you the > .psf is for the > most part untested. > > On Dec 13, 2007 7:08 AM, X. Feng <[EMAIL PROTECTED]> wrote: > > > Dear everyone, > > > > I want to do pseudopotential file format conversion between .psf > > and .fhi files. I'll be very grateful if somebody could tell me > > some links or information about psf file format. > > Many thanks in advance. > > Yours > > Xiaobing > > > > > > > > > > ---------------------------------------------------------------- > > This message was sent using IMP, the Internet Messaging Program. > > > > > > -- > Nichols A. Romero, Ph.D. > DoD User Productivity Enhancement and Technology Transfer (PET) Group > High Performance Technologies, Inc. > Reston, VA > 443-567-8328 (C) > 410-278-2692 (O) > ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
