[Pw_forum] Problem with Pseudopotentials and Input Information

[Matthew M Montemore]

> 
> your help is very much appreciated. It will be even more appreciated
> if you provide an example of a pseudopotential that works if you
> remove the input data section (<PP_INPUT> ... </PP_INPUT> I guess),
> doesn't work as is (please also provide you definition of "doesn't work":
> yields an error while reading the pseudopotential file?). I hadn't checked
> if the pseudopotentials with the new input information actually work, but
> I don't see any reason why they shouldn't (and the only one I just tried
> seems to have no problem)
> 
> Paolo
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 

The top of an offending pseudopotential (C for PW91) is below.  I had the same problem with other functionals, too.  All the PPs I tried with Lorenzo Paulatto as the author required me to delete <PP_INPUTFILE> to </PP_INPUTFILE> (as you surmised), and those with "ADC" as the author did not have this problem.  (I suppose that could be a coincidence; it was just something I noticed.)  When I used the C PP without deleting that section, the code would run up through 'Reading input from qe.in' and then quit, but I don't think it gave an error message.  I think the only file it generated was the .out file.  As you say, it seems odd that this section would cause any problems, but that seems to be the case for me.  Hope that helps.

Matt Montemore
University of Colorado Boulder

<UPF version="2.0.1">
  <PP_INFO>
    Generated using "atomic" code by A. Dal Corso  v.5.0.1 svn rev. 9381
    Author: "Lorenzo Paulatto" /paulatto at sissa.it/
    Generation date: 27Aug2012
    Pseudopotential type: PAW
    Element:  C
    Functional:  SLA  PW   GGX  GGC

    Suggested minimum cutoff for wavefunctions:  37. Ry
    Suggested minimum cutoff for charge density: 147. Ry
    The Pseudo was generated with a Scalar-Relativistic Calculation
    L component and cutoff radius for Local Potential:  2   1.1000

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    2S  1  0  2.00      1.000      1.300    -1.014050
    2P  2  1  2.00      1.000      1.450    -0.392710
    Generation configuration:
    2S  1  0  2.00      1.000      1.300    -1.014042
    2S  1  0  0.00      1.000      1.300     0.050000
    2P  2  1  2.00      1.000      1.450    -0.392707
    2P  2  1  0.00      1.000      1.450     0.050000
    3D  3  2 -2.00      1.100      1.100     0.100000

    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &input
   title='C',
   zed=6,
   rel=1,
   config='[He] 2s2 2p2 3d-2',
   iswitch=3,
   dft='PW91'
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='C.pw91-n-kjpaw.UPF',
   author='"Lorenzo Paulatto" <paulatto at sissa.it>',
   lloc=2,
   which_augfun ='BESSEL',
   rmatch_augfun=1.1,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=0.8,
   tm=.true.
 /
5
2S  1  0  2.00  0.00  1.00  1.30  0.0
2S  1  0  0.00  0.05  1.00  1.30  0.0
2P  2  1  2.00  0.00  1.00  1.45  0.0
2P  2  1  0.00  0.05  1.00  1.45  0.0
3D  3  2 -2.00  0.10  1.10  1.10  0.0
</PP_INPUTFILE>
  </PP_INFO>
  <!--                               -->
  <!-- END OF HUMAN READABLE SECTION -->
  <!--                               -->
  <PP_HEADER generated='Generated using "atomic" code by A. Dal Corso  v.5.0.1 svn rev. 9381'
             author='"Lorenzo Paulatto" <paulatto at sissa.it>'
             date="27Aug2012"
             comment=""
             element=" C"
             pseudo_type="PAW"
             relativistic="scalar"
             is_ultrasoft="T"
             is_paw="T"
             is_coulomb="F"
             has_so="F"
             has_wfc="T"
             has_gipaw="F"
             paw_as_gipaw="F"
             core_correction="T"
             functional=" SLA  PW   GGX  GGC"
             z_valence="4.000000000000000E+000"
             total_psenergy="-1.783120504722453E+001"
             wfc_cutoff="3.668030216141554E+001"
             rho_cutoff="1.467212086456622E+002"
             l_max="1"
             l_max_rho="2"
             l_local="2"
             mesh_size="1073"
             number_of_wfc="2"
             number_of_proj="4"/>
  <PP_MESH dx="1.250000000000000E-002" mesh="1073" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="6.000000000000000E+000">
    <PP_R type="real" size="1073" columns="4">
 1.519803275924194E-004  1.538920047781704E-004  1.558277279027637E-004  1.577877994268756E-004 
 1.597725256156700E-004  1.617822165866515E-004  1.638171863581231E-004  1.658777528982519E-004