[Pw_forum] about PP PAW to Ti

[Arles V. Gil Rebaza]

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>'
   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 Física de La Plata
Argentina
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