[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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