[Pw_forum] Ce pseudo generation

[Nany]

I'm trying to do a Ce pseudopotential.
I followed the steps that Prof Paolo Giannozzi posts in his web (
http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_pseudo.html),and
with the available information about the lanthanum pseudo (
http://www.quantum-espresso.org/pseudo/1.3/html/La.html) I construct my
inputs(refering to the necessary steps to construct one).
I achieve to do well the step 1 and 2(all electron and logarithmic derivates
calculations, respectively),but in the third step (generation of the pseudo)
I have some problems that i can't recognize.

I put my .in and .out files:

////////////////////////////////////////////////////////////////Ce_ps_third-step.in///////////////////////////////////////////////////////////////////////////////////
&input                                          !This namelist is always
needed
        iswitch = 3,                             !generation of a
pseudopotential

        rlderiv =  2.2,                          !radius (a.u.) at which
"nld" log derivatives are calculated
        eminld  = -4.0,                          !in an energy delimited by
the ranges eminld and emaxld
        emaxld  =  4.0,
        deld    =  0.01d0,                       !a grid with spacing,energy
in Ry
        nld     =  4,                            !the number of logarithmic
derivatives to be calculated:s,p,d and f log derivatives are calculated

        rel     =  1,                            !scalar relativistic
calculation
        zed     =  58.0,                         !Ce atomic number
        config  =  '[Xe] 4f1 5d1 6s2 6p0',       !Ce ground state electronic
configuration
        dft     =  'LDA',                        !Exchange-correlation
functional
 /
 &inputp
        lloc    =  1,                            !Angular momentum of the
local channel.as local potential,the 3d state
     pseudotype =  1,                            !the type of
pseudopotential:norm-conserving, single-projector PP.
  file_pseudopw =  'Ce.nany.UPF',                !The name of the new
pseudo.Due to the name is terminated in UPF,the file is written in UPF
format.
           zval =  4.0,                          !the number of valence
electrons
 /
4      !list of states to be pseudized,with corresponding pseudization
energies and matching radii.In this case, rc=2.5 for s,p,d and f.
4F  4  3  1.00   0.00000000000      2.20000000000     -2.90227850671
5D  5  2  1.00   0.00000000000      2.20000000000     -0.26002898023
6S  6  0  2.00   0.00000000000      2.20000000000     -0.29353256964
6P  6  1  0.00  -0.100000000000     2.00000000000     -0.11873944867


////////////////////////////////////////////////////////////////Ce_ps_third-step.out///////////////////////////////////////////////////////////////////////////////////


Program LD1       v.4.1.2  starts ...
     Today is 11Jan2010 at 12:34:55

     Parallel version (MPI)

     Number of processors in use:       1

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from read_psconfig : error #         1
     rcut or rcutus is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...





Thanks very much and best regard

Yanaris Ortega Garcia
Phd Student
Department of Chemistry-Physics
University of Seville
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100111/634811bf/attachment.html>