[Pw_forum] pseudopotential generation with atomic

[Eduardo Ariel Menendez P]

Dear Paolo,
Thanks for your advise. However, I still have the repeated message
 Try bisec -0.862352579398015       4.261671198721149E-004
 Try bisec -5.695456902913507E-002  4.261671198721149E-004
 Try bisec -0.415945865130657  ......

I have tried using lloc=1, as well as 0 and 2. I also tried moving rcut
betwwen 2.0 and 2.6, and I always have the same problem.
In fact, I wanted to generate RKKJ pseudopotententials, but having this
trouble I went to the TM potentials, which I had generated before with the former version of
ld1/trou.

Other strange behavior is that, when I use dft='PBE' the output reads
.....
    s(5P/5P) =  1.000000  <r> =   4.3420  <r2> =   22.6485  r(max) =   3.2505

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


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

but, using dft='LDA', the output reads
.....
     s(5P/5P) =  1.000000  <r> =   4.3420  <r2> =   22.6485  r(max) =   3.2505

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


     -------------- Testing the pseudopotential ------------------------

 solution not found in ascheqps
 Try bisec  1.000000000000000E-006  3.206882287309431E-002
 solution not found in ascheqps
.....

The pseudopotential generation is absent in the output. In this case the
program ends, but the tests results read
  n l     nl             e AE (Ryd)       e PS (Ryd)   De AE-PS (Ryd)
  5 0     5S   1( 2.00)       -0.43815        0.00000       -0.43815
  5 1     5P   1( 0.00)       -0.09777        0.00000       -0.09777
i.e., the pseudopotential seems to not be calculated.

Best regards
Eduardo