Dear Lorenzo Thank you for your help. Best Regards Jesus Cruz On Thu, Oct 30, 2008 at 8:21 AM, Lorenzo Paulatto <paulatto at sissa.it> wrote:
> Jes?s Cruz ha scritto: > > Dear pwscf users > > Does anyone have generated a paw pseudopotential for Ti? would you > > share the UPF file and/or the ld1 input file. > I've attached it, it should work fine. Suggested cutoff is about 25 Ry, > but you've better test it and density cutoff accurately. No guarantee is > provided, as usual. > > bye > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/> > > > > &input > title='Ti', > prefix='Ti/ld1' > zed=22, > config='[Ar] 3d2 4s2 4p0', > iswitch=3, > dft='PBE', > nld=3 > eminld=-10, > emaxld=10, > deld=0.01d0 > rlderiv=2.65 > / > &inputp > lloc=-2, > rcloc=1.80 > pseudotype=3, > nlcc=.false. > ! new_core_ps=.true. > ! rcore=1.60 > file_pseudopw='Ti.pbe-paw_kj-3s3p.UPF' > author='"Lorenzo Paulatto" <paulatto at sissa.it>' > lpaw = .true. > which_augfun='BESSEL' > rmatch_augfun=2.10 > file_screen='Ti/ld1.scr' > tm=.true. > !nX n l occ nrg rmin rcut > / > 8 > 3S 1 0 2.00 0.00 1.00 1.90 > 3P 2 1 6.00 0.00 1.00 1.90 > 3D 3 2 2.00 0.00 1.00 2.30 > 3D 3 2 0.00 0.05 1.00 2.30 > 4S 2 0 2.00 0.00 1.00 2.30 > 4S 2 0 0.00 0.50 1.00 2.30 > 4P 3 1 0.00 0.00 1.00 2.30 > 4P 3 1 0.00 0.50 1.00 2.30 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081030/bce2b9ce/attachment-0001.htm
