[Pw_forum] 'mesh' in LD1.x

[Stefano de Gironcoli]

Dear  Xiaochuan Ge,

   the problem is that the ld1 code works with a logarithmic radial mesh 
defined as  r_i = exp (xmin + (i-1)*dx)/Z  where the first point in NOT 
the origin but some point closeby, while the pseudopotentials generated 
by  Vanderbilt's code use a logarotmic radial grid shifted in such a way 
that the first point is in the origin.
  What you need to do in order to use ld1is to re-interpolate  the 
potential on the grid used by ld1.
  The code virtual.x in upftools mixes different pseudopotentials and 
performs this re-interpolation. Maybe one can use it directly or can 
easily modify it in order to make the conversion you need.
 
stefano


Xiaochuan Ge wrote:
> Hello everyone, My name is Ge Xiaochuan, a student in SISSA. I have a
> problem when I am using LD1.x to test the pseudo potential.
> This is my input file:
> ++++++++++++++++++++++++++++
> &input
>         title='Li',
>         zed=3,
>         rel=1,
>         rlderiv=2.50,
>         eminld=-4.0
>         emaxld=4.0
>         deld=0.02
>         nld=3,
>         iswitch=2,
>         config='[He] 2s1 2p0',
>         dft='PBE',
> /
> &test
>  nconf=1,
>  file_pseudo='Li.pbe-n-van.UPF',
>  configts(1)='2s1 2p0',
> /
> ++++++++++++++++++++++++++++
> But I got this in output:
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from read_pseudoup : error #         1
>      mesh not supported
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Actually I 'copy' the input file from the example:
> +++++++++++++++++++++++++++++++++++++
>  &input
>    title='Rh',
>    zed=45.,
>    rel=1,
>    rlderiv=2.50,
>    eminld=-4.0,
>    emaxld=4.0,
>    deld=0.02,
>    nld=3,
>    iswitch=2,
>    config='[Kr] 4d7 5s2 5p0'
>    dft='PBE',
>  /
>  &test
>    nconf=1,
>    file_pseudo='RhUSPBEnlcc.RRKJ3.UPF',
>    configts(1)= '4d7 5s2 5p0'
>  /
> ++++++++++++++++++++++++++++++++++++++
> Which differs from my input only in the choice of atom. This example can
> be run successfully. I don't know why I got error with my input. Wish
> someone can kindly help me, thank you in advance!
>
> Ge Xiaochuan
>
>
>
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