[Pw_forum] Z-valence in pseudopotentail

[Andrea Dal Corso]

It depends on which electrons are in valence. The PP with 11 electrons
has only the 5d 6s, the PP with 19 has also the 5s and 5p, and the one
with 33 electrons has also the 4f.

You can find detailed explanations in

Computational Material Science 95, 337 (2014)


HTH,

Andrea


On Fri, 2015-12-11 at 00:57 +0500, Muhammad Adnan wrote:
> Dear Q_E users
> For Au, PBE_USPP, I have found these pseudos from PS_Library. The have
> different z-valence and different total energies. Could any explain why
> different z-valence are in these psudo files and what is the effect of
> z-valence on properties of the atom? How one can guess that which z-valence
> is better?
> Thanks
> Adnan
> UFJF Brazil
> 
> *(1)  *<PP_HEADER generated='Generated using "atomic" code by A. Dal Corso
>  v.5.0.2 svn rev. 9392'
>              author="ADC"
>              date=" 1Apr2014"
>              comment=""
>              element="Au"
>              pseudo_type="USPP"
>              relativistic="scalar"
>              is_ultrasoft="T"
>              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="3.300000000000000E+001"
>              total_psenergy="-1.114158832837015E+003"
>              wfc_cutoff="6.822127389010255E+001"
>              rho_cutoff="3.758447690193309E+002"
>              l_max="3"
>              l_max_rho="6"
>              l_local="-1"
>              mesh_size="1279"
>              number_of_wfc="6"
>              number_of_proj="8"/>
> 
> *(2) * <PP_HEADER generated='Generated using "atomic" code by A. Dal Corso
>  v.5.0.2 svn rev. 9392'
>              author="ADC"
>              date=" 1Apr2014"
>              comment=""
>              element="Au"
>              pseudo_type="USPP"
>              relativistic="scalar"
>              is_ultrasoft="T"
>              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="1.900000000000000E+001"
>              total_psenergy="-2.833692660972704E+002"
>              wfc_cutoff="5.557014998387322E+001"
>              rho_cutoff="3.978162070954610E+002"
>              l_max="2"
>              l_max_rho="4"
>              l_local="-1"
>              mesh_size="1279"
>              number_of_wfc="4"
>              number_of_proj="6"/>
> 
> *(3) *<PP_HEADER generated='Generated using "atomic" code by A. Dal Corso
>  v.5.0.2 svn rev. 9392'
>              author="ADC"
>              date=" 1Apr2014"
>              comment=""
>              element="Au"
>              pseudo_type="USPP"
>              relativistic="scalar"
>              is_ultrasoft="T"
>              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="1.100000000000000E+001"
>              total_psenergy="-8.515444684223810E+001"
>              wfc_cutoff="4.098945123907163E+001"
>              rho_cutoff="3.636947631839826E+002"
>              l_max="2"
>              l_max_rho="4"
>              l_local="-1"
>              mesh_size="1279"
>              number_of_wfc="3"
>              number_of_proj="6"/>
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it