[Pw_forum] More pseudopotential troubles

[Miguel Martínez Canales]

Dear people,

Although your previous comments on Ca pseudopotential were very helpful, 
now I'm finding another problem. I may be wrong to think that the input 
attached generates an US pseudopotential with semicore states, using l=2 as 
the pseudization channel and two reference energies for the s and p 
channels. Anyway, when I try to run this input

  &input
    atom='Ca',
    beta = 0.2,
    rel=1,
    config='[Ar] 3d0 4s2 4p0',
    iswitch=3,
    dft='PBE'
  /
  &inputp
    pseudotype=3,
    lloc=2,
    nlcc =.true.,
    file_pseudopw='Ca.pbe-nsp-1.UPF',
    rho0=0.01
/
5
3S  1  0  2.00  0.00  1.10  1.30
3S  2  0  0.00 -0.27  2.80  2.90
3P  2  1  6.00  0.00  1.20  1.30
3P  3  1  0.00 -0.10  2.80  2.90
3D  3  2  0.00  0.00  2.90  2.90
  &test
    nconf = 1,
    file_pseudo='Ca.pbe-nsp-1.UPF',
    ecutmin = 20.0,
    ecutmax = 60.0,
/
3
3S  2  0  2.00  0.00  2.80  2.90
3P  3  1  0.00  0.00  2.80  2.90
3D  3  2  0.00  0.00  2.90  2.90

I get the following error:
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from ascheqps : error #         1
      too many attempts
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

Increasing beta doesn't help. Neither does increasing the maximum number of 
iterations in ascheqps.f90. I'm currently looking at that module to 
understand what's going wrong. Nevertheless, if you saw something stupid in 
my input, pleas tell me.

Thanks in advance,

Miguel

PS: In the excited state for the s channel, 3S 2 0, do I have to write the 
pseudization energy? Or is 0.00 the corresponding energy to the excited state?