<div dir="ltr"><div><font color="#000000"><span style="font-size:12.8000001907349px">Dear Q_E users</span></font></div><div><font color="#000000"><span style="font-size:12.8000001907349px">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?</span></font></div><div><font color="#000000"><span style="font-size:12.8000001907349px">Thanks</span></font></div><div><font color="#000000"><span style="font-size:12.8000001907349px">Adnan</span></font></div><div><font color="#000000"><span style="font-size:12.8000001907349px">UFJF Brazil</span></font></div><div><font color="#000000"><span style="font-size:12.8000001907349px"><br></span></font></div><div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px"><b>(1)  </b><PP_HEADER generated='Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9392'</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             author="ADC"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             date=" 1Apr2014"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             comment=""</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             element="Au"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             pseudo_type="USPP"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             relativistic="scalar"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             is_ultrasoft="T"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             is_paw="F"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             is_coulomb="F"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             has_so="F"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             has_wfc="F"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             has_gipaw="F"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             paw_as_gipaw="F"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             core_correction="T"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             functional="PBE"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             z_valence="3.300000000000000E+001"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             total_psenergy="-1.114158832837015E+003"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             wfc_cutoff="6.822127389010255E+001"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             rho_cutoff="3.758447690193309E+002"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             l_max="3"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             l_max_rho="6"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             l_local="-1"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             mesh_size="1279"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             number_of_wfc="6"</span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px">             number_of_proj="8"/></span></font></div><div style=""><font color="#000000"><span style="font-size:12.8000001907349px"><br></span></font></div><div style="color:rgb(0,0,0);font-size:12.8000001907349px"><b>(2) </b><span style="font-size:12.8000001907349px"> <PP_HEADER generated='Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9392'</span></div><div style="color:rgb(0,0,0);font-size:12.8000001907349px"><div style="font-size:12.8000001907349px">             author="ADC"</div><div style="font-size:12.8000001907349px">             date=" 1Apr2014"</div><div style="font-size:12.8000001907349px">             comment=""</div><div style="font-size:12.8000001907349px">             element="Au"</div><div style="font-size:12.8000001907349px">             pseudo_type="USPP"</div><div style="font-size:12.8000001907349px">             relativistic="scalar"</div><div style="font-size:12.8000001907349px">             is_ultrasoft="T"</div><div style="font-size:12.8000001907349px">             is_paw="F"</div><div style="font-size:12.8000001907349px">             is_coulomb="F"</div><div style="font-size:12.8000001907349px">             has_so="F"</div><div style="font-size:12.8000001907349px">             has_wfc="F"</div><div style="font-size:12.8000001907349px">             has_gipaw="F"</div><div style="font-size:12.8000001907349px">             paw_as_gipaw="F"</div><div style="font-size:12.8000001907349px">             core_correction="T"</div><div style="font-size:12.8000001907349px">             functional="PBE"</div><div style="font-size:12.8000001907349px">             z_valence="1.900000000000000E+001"</div><div style="font-size:12.8000001907349px">             total_psenergy="-2.833692660972704E+002"</div><div style="font-size:12.8000001907349px">             wfc_cutoff="5.557014998387322E+001"</div><div style="font-size:12.8000001907349px">             rho_cutoff="3.978162070954610E+002"</div><div style="font-size:12.8000001907349px">             l_max="2"</div><div style="font-size:12.8000001907349px">             l_max_rho="4"</div><div style="font-size:12.8000001907349px">             l_local="-1"</div><div style="font-size:12.8000001907349px">             mesh_size="1279"</div><div style="font-size:12.8000001907349px">             number_of_wfc="4"</div><div style="font-size:12.8000001907349px">             number_of_proj="6"/></div><div style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px">  </span></div><div style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"><b>(3) </b><PP_HEADER generated='Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9392'</span></div><div style="font-size:12.8000001907349px">             author="ADC"</div><div style="font-size:12.8000001907349px">             date=" 1Apr2014"</div><div style="font-size:12.8000001907349px">             comment=""</div><div style="font-size:12.8000001907349px">             element="Au"</div><div style="font-size:12.8000001907349px">             pseudo_type="USPP"</div><div style="font-size:12.8000001907349px">             relativistic="scalar"</div><div style="font-size:12.8000001907349px">             is_ultrasoft="T"</div><div style="font-size:12.8000001907349px">             is_paw="F"</div><div style="font-size:12.8000001907349px">             is_coulomb="F"</div><div style="font-size:12.8000001907349px">             has_so="F"</div><div style="font-size:12.8000001907349px">             has_wfc="F"</div><div style="font-size:12.8000001907349px">             has_gipaw="F"</div><div style="font-size:12.8000001907349px">             paw_as_gipaw="F"</div><div style="font-size:12.8000001907349px">             core_correction="T"</div><div style="font-size:12.8000001907349px">             functional="PBE"</div><div style="font-size:12.8000001907349px">             z_valence="1.100000000000000E+001"</div><div style="font-size:12.8000001907349px">             total_psenergy="-8.515444684223810E+001"</div><div style="font-size:12.8000001907349px">             wfc_cutoff="4.098945123907163E+001"</div><div style="font-size:12.8000001907349px">             rho_cutoff="3.636947631839826E+002"</div><div style="font-size:12.8000001907349px">             l_max="2"</div><div style="font-size:12.8000001907349px">             l_max_rho="4"</div><div style="font-size:12.8000001907349px">             l_local="-1"</div><div style="font-size:12.8000001907349px">             mesh_size="1279"</div><div style="font-size:12.8000001907349px">             number_of_wfc="3"</div><div style="font-size:12.8000001907349px">             number_of_proj="6"/></div><div><br></div></div>
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