[Pw_forum] projwfc.x meet error

jinxi landaulev at 163.com
Wed Dec 7 09:20:20 CET 2011


 
Dear all:
When I calculate PDOS using projwfc.x, I meet error like this:
  Calling projwave ....
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%    
     from davcio : error #        10
     error while reading from file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%    
     stopping ...

But example08 and example16 are OK, I guess there's something wrong with my pseudopotential file. I attached the pp file (from the psilibrary), here's the first few lines:
 
<UPF version="2.0.1">
  <PP_INFO>
    Generated using "atomic" code by A. Dal Corso  (Quantum ESPRESSO distribution)
    Author: TM
    Generation date: 17Oct2011
    Pseudopotential type: NC
    Element: Si
    Functional: PBE
    Suggested minimum cutoff for wavefunctions:   0. Ry
    Suggested minimum cutoff for charge density:   0. Ry
    The Pseudo was generated with a Scalar-Relativistic Calculation
    L component and cutoff radius for Local Potential:  2   1.8000
    Valence configuration:
    nl pn  l   occ       Rcut    Rcut US       E pseu
    3S  1  0  2.00      1.800      1.800    -0.794728
    3P  2  1  2.00      1.800      1.800    -0.299963
    Generation configuration:
    3S  1  0  2.00      1.800      1.800    -0.794724
    3P  2  1  2.00      1.800      1.800    -0.299964
    3D  3  2  0.00      1.800      1.800     0.100000
    Pseudization used: troullier-martins
  </PP_INFO>
  <!--                               -->
  <!-- END OF HUMAN READABLE SECTION -->
  <!--                               -->
  <PP_HEADER generated='Generated using "atomic" code by A. Dal Corso  (Quantum ESPRESSO distribution)'
             author="TM"
             date="17Oct2011"
             comment=""
             element="Si"
             pseudo_type="NC"
             relativistic="scalar"
             is_ultrasoft="F"
             is_paw="F"
             is_coulomb="F"
             has_so="F"
             has_wfc="F"
             has_gipaw="F"
             paw_as_gipaw="F"
             comment=""
             element="Si"
             pseudo_type="NC"
             relativistic="scalar"
             is_ultrasoft="F"
             is_paw="F"
             is_coulomb="F"
             has_so="F"
             has_wfc="F"
             has_gipaw="F"
             paw_as_gipaw="F"
             core_correction="T"
             functional="PBE"
             z_valence="4.000000000000000E+000"
             total_psenergy="-9.286635279439430E+000"
             wfc_cutoff="0.000000000000000E+000"
             rho_cutoff="0.000000000000000E+000"
             l_max="2"
             l_max_rho="4"
             l_local="2"
             mesh_size="1141"
             number_of_wfc="2"
             number_of_proj="2"/>
             functional="PBE"
             z_valence="4.000000000000000E+000"
             total_psenergy="-9.286635279439430E+000"
             wfc_cutoff="0.000000000000000E+000"
             rho_cutoff="0.000000000000000E+000"
             l_max="2"
             l_max_rho="4"
             l_local="2"
             mesh_size="1141"
             number_of_wfc="2"
             number_of_proj="2"/>
  <PP_MESH dx="1.250000000000000E-002" mesh="1141" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="1.400000000000000E+001">
    <PP_R type="real" size="1141" columns="4">
 6.513442611103688E-005  6.595371633350159E-005  6.678331195832729E-005  6.762334261151813E-005
...................
 
how can i modify the file to pass reading wavefunctions?
many thanks!!
jinxi
 
 
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