Hi, You can download atompaw from http://www.wfu.edu/~natalie/papers/pwpaw/man.html
It can generate paw files for QE and has a dataset that works for Ti in its library. Cheers, Martin Andersson University of Copenhagen On 4/19/2011 2:30 AM, Arles V. Gil Rebaza wrote: > Hi QE user, i'm using QE 4.3 and i was trying to make a PP PAW to Ti, > but a have the next error message in the output file > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from new_paw_hamiltonian : error # 1 > negative rho > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > This is my input file Ti.in . What's my mistake?? > > &input > title='Ti' > zed=22, > config='[Ar] 4s2 3d2 4p0' > iswitch=3, > dft='PBE' > nld=3, > eminld=-10, > emaxld=10 > deld=0.01d0, > rlderiv=2.3, > / > &inputp > pseudotype=3, > nlcc=.true., > new_core_ps = .true. > rcore=1.2000 > lloc=-2, > rcloc=2.2000 > file_pseudopw='Ti.pbe-paw_kj.UPF' > zval=4 > lpaw=.true. > lnc2paw=.false. > which_augfun ='BESSEL' > rmatch_augfun= 2.3000 > author='"Arles V." <arlesv at fisica.unlp.edu.ar > <mailto:arlesv at fisica.unlp.edu.ar>>' > tm = .true. > !nX n l occ nrg rmin rcut > / > 6 > 3D 3 2 2.00 0.00 1.50 2.2000 > 3D 3 2 0.00 -0.40 1.50 2.2000 > 4S 1 0 2.00 0.00 1.50 2.2000 > 4S 1 0 0.00 0.30 1.50 2.2000 > 4P 2 1 0.00 0.00 1.50 2.2000 > 4P 2 1 0.00 0.70 1.50 2.2000 > > > Thank for advance. > > PhD stdn. Arles V. Gil Rebaza > Instituto de F?sica de La Plata > Argentina > > > _______________________________________________ > 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/20110419/35314f73/attachment-0001.htm
