[Pw_forum] Z-valence in pseudopotentail

Muhammad Adnan adnansaqlain at gmail.com
Thu Dec 10 20:57:50 CET 2015


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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