[Pw_forum] Problem of pseudopotential file

[Clark Lee]

Hi All,
In a recent disscution with M. Pozzo, I learned that the Ni pseudopotential
files available from the PWSCF web-page had some convergency issue with
respect to the plane-wave and charge density cutoffs. I got a Ni
pseudopotential file (PBE) by which M.Pozzo et.al.reasonablely obtained
parameters including adsorption energy of water on Ni(111) [JCP,126, 164706
2007] using QE 3.2 code.   M.Pozzo Said the PP was working fine for them
with version 3.2.  However,  my  calculations  always  stop with an error
below:

     Program PWSCF     v.3.0    starts ...
     Today is 17Jan2008 at 19:40:58

     Parallel version (MPI)

     Number of processors in use:       2
     K-points division:     npool     =    2

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from readvan : error #        59
     error reading pseudo file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...



THe first part of the PP is shown below:
    7    3    4   12    3 2004
Ni (US s-loc)          28.000000000   10.000000000    5.000000000
    3  939 -9.53855345677E+01
  320    8.000000000   -0.652240294
  400    2.000000000   -0.414755227
  410    0.000000000   -0.090035867
    3    1    1.200000000
    3    0 -0.41475    3    8 10.00000
  1.20000000000E+00  1.20000000000E+00  1.20000000000E+00  1.20000000000E+00
  1.20000000000E+00
    2
  2.03000000000E+00  2.22802202189E+00  2.00000000000E+00
    3  677
    1
 -9.00366252122E-02  0.00000000000E+00 -7.19962583407E-13 -2.92845340520E-12
 -6.70053286789E-12 -1.21142191010E-11 -1.92505951636E-11 -2.81939199977E-11
 -3.90317432609E-11 -5.18550241718E-11 -6.67582545070E-11 -8.38395858919E-11
 -1.03200961533E-10 -1.24948252542E-10 -1.49191399020E-10 -1.76044556043E-10
 -2.05626244746E-10 -2.38059508658E-10 -2.73472075477E-10 -3.11996524474E-10
... ...

Any suggestions?




Yours sincerely,

Clark Lee

State Key Lab of Corrosion and Protection (SKLCP)
Institute of Metal Research (IMR)
Chinese Academy of Sciences (CAS), China
Phone: 024-23971339
Email: jibiaoli at imr.ac.cn or jibiaoli at gmail.com
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