[Pw_forum] (no subject)

[Fernando César Lussani]

 Dear Pwscf users,


I'm trying to generate a LDA pseudopotential for vanadium, but the
program did not run correctly mainly due the lack of experience in
generating PP.
Too many nodes are appearing in the calculation of the pseudopotential
when using ld1.x in Quantum Espresso package. The ld1.x doesn't generate
the pseudopotential.
It's seems to me that no one have build a pseudopotential of this kind
using ld1.x, Opium or USPP codes. Have anyone build a LDA pseudo-potential
for vanadium? What kind of trick could I use to get a pseudopotential like
this?
And if anyone have already created LDA PP's for V,  could pass it to me ?

my last input was:

  &input
    title='V',
    zed=23,
    rel=1,
    iswitch=3,
    beta=0.3,
    config='[Ar] 3d3 4s2',
    dft='PZ',
    prefix='psi',
 /
 &inputp
    lloc = 2,
    tm=.true.,

    pseudotype = 1,
    file_pseudopw = 'v.lda.UPF',

 /
 2
 4S 4 0 2 0 2.0 2.0
 3D 3 2 3 0 1.8 1.8


 and i got in trouble a the test of my PP:

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

      Solution not found in ascheqps for n,l= 4 0
      Solution not found in ascheqps for n,l= 3 2
      Solution not found in ascheqps for n,l= 4 0
      Solution not found in ascheqps for n,l= 4 0
      Solution not found in ascheqps for n,l= 4 0


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from ascheqps : error #         3
      too many attempts

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...




 best regards,

 Fernando Lussani,
 Campinas, SP - Brazil
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