<font size="2">Hi All,<br>
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<span style="font-family: monospace;"> Said t</span>he PP was working fine for them with
version 3.2. 

However,  my  calculations  always  stop with an error below:<br>
<br>
     Program PWSCF     v.3.0    starts ...<br>
     Today is 17Jan2008 at 19:40:58 <br>
<br>
     Parallel version (MPI)<br>
<br>
     Number of processors in use:       2<br>
     K-points division:     npool     =    2<br>
<br>
     Ultrasoft (Vanderbilt) Pseudopotentials<br>
<br>
     Current dimensions of program pwscf are:<br>
<br>
     ntypx = 10   npk = 40000  lmax =  3<br>
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8<br>
<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     from readvan : error #        59<br>
     error reading pseudo file<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
     stopping ...<br>
<br>
<br>
<br>
<span style="font-weight: bold;">THe first part of the PP is shown below:</span><br>
    7    3    4   12    3 2004
<br>
Ni (US s-loc)         
28.000000000   10.000000000    5.000000000
<br>
    3  939 -9.53855345677E+01
<br>
  320    8.000000000   -0.652240294
<br>
  400    2.000000000   -0.414755227
<br>
  410    0.000000000   -0.090035867
<br>
    3    1    1.200000000
<br>
    3    0 -0.41475    3    8 10.00000
<br>
  1.20000000000E+00  1.20000000000E+00  1.20000000000E+00  1.20000000000E+00
<br>
  1.20000000000E+00
<br>
    2
<br>
  2.03000000000E+00  2.22802202189E+00  2.00000000000E+00
<br>
    3  677
<br>
    1
<br>
 -9.00366252122E-02  0.00000000000E+00 -7.19962583407E-13 -2.92845340520E-12
<br>
 -6.70053286789E-12 -1.21142191010E-11 -1.92505951636E-11 -2.81939199977E-11
<br>
 -3.90317432609E-11 -5.18550241718E-11 -6.67582545070E-11 -8.38395858919E-11
<br>
 -1.03200961533E-10 -1.24948252542E-10 -1.49191399020E-10 -1.76044556043E-10
<br>
 -2.05626244746E-10 -2.38059508658E-10 -2.73472075477E-10 -3.11996524474E-10<br>
... ...<span style="font-family: monospace;"></span><br>
<br>
Any suggestions?<br>
<br>
<br>
</font><br>
<br>
Yours sincerely,<br><br>Clark Lee<br><br>State Key Lab of Corrosion and Protection (SKLCP)<br>Institute of Metal Research (IMR)<br>Chinese Academy of Sciences (CAS), China<br>Phone: 024-23971339<br>Email: <a href="mailto:jibiaoli@imr.ac.cn">
jibiaoli@imr.ac.cn</a> or <a href="mailto:jibiaoli@gmail.com">jibiaoli@gmail.com</a>