[Pw_forum] test of generated pseudopotential

[Paolo Giannozzi]

On Tuesday 29 November 2005 09:58, li yan wrote:

>      i want to test the pseudopotential generated by pwscf (version 3.0).
> in the output file, i can find out the energy difference between the ps and
> the ae about the valence electrons. But which part can embody the equality
> of logarithmic derivatives  at the reference energy? best regards

you have to write the logarithmic derivatives for both the all-electron 
and the pseudopotential case. Fromnfile: aotmic_fdoc/INPUT_LD1:
---
      nld    = the number of logarithmic derivatives to be calculated
      rlderiv= radius (a.u.) at which logarithmic derivatives are calculated
      eminld, emaxld = energy range (min, max energy, in Ry) at which
                       logarithmic derivatives are calculated
      deld   = delta e (Ry) of energy for logarithmic derivatives
               If the above parameters are not specified, logarithmic
               derivaties are not calculated
---
The output is written in an easily plottable format to files
"file_logder" and "file_logderps" listed below:
---
Output files written:
  file_tests            "prefix".test    results of transferability test
and for each testing configuration N:
  file_wavefunctions    "prefix"N.wfc     all-electron KS orbitals
  file_wavefunctionsps  "prefix"Nps.wfc   pseudo KS orbitals
if parameters for logarithmic derivatives are specified:
  file_logder           "prefix"Nps.dlog  all-electron logarithmic derivatives
  file_logderps         "prefix"Nps.dlog  pseudo logarithmic derivatives
"N" is not present if there is just one testing configuration
---

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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