[Pw_forum] Problem of pseudopotential file

[Clark Lee]

Dear all,
I have a Ni pp file used in calcualtions of water adsorption on Ni surfaces.
However, my calculations always stop with the following message:

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from readpp : error #         2
     inconsistent DFT read
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


When I put a print before all line: read(iunps, *, err=100 ) as suggested by
Paolo Giannozzi, it stops with the message below:


     Program PWSCF     v.3.2.3  starts ...
     Today is 19Dec2007 at 21:15:25

     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

    ============================================================

    |  pseudopotential report for atomic species:  1           |
    |        pseudo potential version   7   3   4              |
    ------------------------------------------------------------
    |  Ni (US s-loc)
28.000PZ                   exchange-corr  |
    |  z =  10.    zv( 1) =   5.    exfact =   0.00000         |
    |  ifpcor =  1           atomic energy = -95.38553 Ry      |
    |  index    orbital      occupation    energy              |

    |    1        320           8.00       -0.65               |
    |    2        400           2.00       -0.41               |
    |    3        410           0.00       -0.09               |
    |  rinner =
1.2000  1.2000  1.2000  1.2000  1.2000        |
    |    new generation scheme:                                |
    |    nbeta =  3     kkbeta =  677     rcloc =    2.0160    |
    |    ibeta    l     epsilon   rcut                         |

    |      1       1      -0.09   2.23                         |
    |      2       2      -0.65   2.00                         |
    |      3       2      -0.09   2.00                         |
    ============================================================


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from readpp : error #         2
     inconsistent DFT read
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     stopping ...



The pp file is shown as following


    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
 -3.53770459710E-10 -3.98936689284E-10 -4.47643410790E-10 -5.00044403227E-10
 -5.56299225561E-10 -6.16573422177E-10 -6.81038735456E-10 -7.49873325718E-10
 -8.23261998791E-10 -9.01396441454E-10 -9.84475465037E-10 -1.07270525746E-09
 -1.16629964395E-09 -1.26548035688E-09 -1.37047731477E-09 -1.48152891111E-09
 -1.59888231303E-09 -1.72279377036E-09 -1.85352893531E-09 -1.99136319326E-09
 -2.13658200485E-09 -2.28948126000E-09 -2.45036764401E-09 -2.61955901643E-09
 -2.79738480282E-09 -2.98418640016E-09 -3.18031759613E-09 -3.38614500285E-09
 -3.60204850558E-09 -3.82842172686E-09 -4.06567250656E-09 -4.31422339853E-09
 -4.57451218430E-09 -4.84699240439E-09 -5.13213390798E-09 -5.43042342138E-09
 -5.74236513612E-09 -6.06848131716E-09 -6.40931293203E-09 -6.76542030159E-09
 -7.13738377308E-09 -7.52580441632E-09 -7.93130474377E-09 -8.35452945530E-09
 -8.79614620850E-09 -9.25684641545E-09 -9.73734606672E-09 -1.02383865837E-08


-- 
Yours sincerely,

Clark Lee

State Key Lab of Corrosion and Protection (SKLCP)
Institute of Metal Research (IMR)
Chinese Academy of Sciences (CAS), China
Phone: 024-23925323
Email: jibiaoli at imr.ac.cn or jibiaoli at gmail.com
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