Dear Paolo, I did try with rho0 as 0.01 and also 0.02 but still it gives the error "Errors in PS-KS equation". I also tried the Troullier-Martins pseudization instead of RRKJ but that also gives the same problem. Any ideas?
Thanks, Pushpa On Mon, Jul 13, 2009 at 12:53 PM, pushpa raghani <pushpajnc at gmail.com>wrote: > Dear all, > I have to generate a fully relativistic pseudopotential for Ti. Since it is > the first time I do this job, I thought of first generating a SR pp and > match it with the available Ti.pbe-sp-van_ak.UPF. > > I am getting an error "phi has nodes before r_c". Following is my input > file. When I increase the value of rcut from 1.0 to 1.2, above error goes > away and I get different error of "Errors in PS-KS equation". Any > suggestions? > > &input > title='Ti', > zed=22., > rel=1, > config='[Ne] 3s2.0 3p6 3d2.0 4s2.0', > iswitch=3, > dft='PBE' > / > &inputp > lloc=0, > pseudotype=3, > file_pseudopw='Ti.pbe-rrkjus.UPF', > nlcc=.f., > rcore=0.9, > / > 5 > 3P 3 1 6.00 0.00 1.00 1.80 1 > 3P 3 1 0.00 -0.30 1.00 1.80 1 > 3D 3 2 2.00 0.00 1.00 1.80 1 > 3S 3 0 2.00 0.00 1.00 1.80 1 > 4S 4 0 2.00 0.00 1.00 1.80 1 > > Many Thanks, > Pushpa > (Stanford University) > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090715/3732eefd/attachment.htm
