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"/> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
