[Pw_forum] generating pseudopotential for Ti

[Eduardo Ariel Menendez Proupin]

Hello,
I am trying to make an alternative pseudopotential for Ti, and I have the
following wanrings and errors, that I have not been able to avoid changing
parameters


 --------------------- Generating NC pseudopotential ---------------------


      Generating local potential from pseudized AE potential:
      Matching radius rcloc =   1.1000

      Local pseudo, rcloc= 1.088 Estimated cut-off energy=    20.72 Ry


      Wfc   3S  rcut= 1.088  Estimated cut-off energy=       40.68 Ry
      Using 4 Bessel functions for this wfc, rho(0) = 0.010
      This function has    0 nodes for 0 < r <    1.088


      Wfc   3P  rcut= 1.088  Estimated cut-off energy=      149.03 Ry
      This function has    0 nodes for 0 < r <    1.088


      Wfc   3D  rcut= 1.088  Estimated cut-off energy=      194.63 Ry
      This function has    0 nodes for 0 < r <    1.088


      Wfc   4S  rcut= 3.031  Estimated cut-off energy=        4.89 Ry
      Using 4 Bessel functions for this wfc, rho(0) = 0.010
     This function has    0 nodes for 0 < r <    3.031

............
       WARNING! Expected number of nodes:   0=     1-  0-  1, number of
nodes found:  2.
       Setting wfc to zero for this iteration.
       (This warning will only be printed once per wavefunction)


       WARNING! Expected number of nodes:   1=     2-  0-  1, number of
nodes found:  2.
       Setting wfc to zero for this iteration.
       (This warning will only be printed once per wavefunction)
.............

  ------------------------ End of All-electron run ------------------------


       WARNING! Expected number of nodes:   0=     2-  1-  1, number of
nodes found:  1.
       Setting wfc to zero for this iteration.
       (This warning will only be printed once per wavefunction)


       WARNING! Expected number of nodes:   0=     3-  2-  1, number of
nodes found:  1.
       Setting wfc to zero for this iteration.
       (This warning will only be printed once per wavefunction)


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from run_pseudo : error #         1
     Errors in PS-KS equation
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


The input is the following
&input
    title='Ti ultrasofts pp',
    zed=22.0,
    iswitch=3,
    rel=1,
    dft='PBE'
    config='[Ne] 3s2 3p6 3d2 4s2 4p0',
!    nld=2,
 /
 &inputp
    pseudotype=2,
    upf_v1_format=.true.,
    file_pseudopw='Ti-pbe-rrkjus.UPF',
    lloc=-1,
    rcloc=1.10,
    nlcc=.false.,
    rho0=0.01,
    author='EMP',
 /
4
3S  1  0  2.00  0.00  1.10  1.10
3P  2  1  6.00  0.00  1.10  1.10
3D  3  2  2.00  0.00  1.10  1.10
4S  2  0  2.00  0.00  3.00  3.00
&TEST
   nconf=1,
   ecutmin=20.0,
   ecutmax=100.0,
   configts(1)='[Ne] 3s2 3p6 3d2 4s2 4p0',

In fact, I want to make an ultrasoft, this input is for norm conserving hust
ti isolate the source of the error.

thanks

-- 
Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez
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