<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Even though I cannot give you any suggestion to generate a better NCPP for Ru, you can try to convert a fhi NCPP to UPF by upftools/fhi2upf.x. Here: http://www.sas.upenn.edu/rappegroup/htdocs/Research/psp_gga.html#Ru3, you can find both of the fhi file and parameters.<br><br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>        
</div><div id="divNeteaseMailCard"></div><br><pre><br>At&nbsp;2011-09-24&nbsp;17:45:49,WF&nbsp;&lt;windbellklbh@gmail.com&gt;&nbsp;wrote:
&gt;Hello&nbsp;everyone,
&gt;        I&nbsp;recently&nbsp;do&nbsp;a&nbsp;vc-relax&nbsp;calculation&nbsp;of&nbsp;Ru&nbsp;metal&nbsp;of&nbsp;PBE
&gt;norm-conserving&nbsp;PP.
&gt;
&gt;The&nbsp;PP&nbsp;input&nbsp;is&nbsp;like&nbsp;this,&nbsp;which&nbsp;is&nbsp;slightly&nbsp;modified&nbsp;from&nbsp;that&nbsp;in
&gt;atomic_doc:
&gt;--------------------------------------------------------------
&gt;&amp;input
&gt;&nbsp;&nbsp;&nbsp;title='Ru',
&gt;&nbsp;&nbsp;&nbsp;zed=44.0,
&gt;&nbsp;&nbsp;&nbsp;rel=1,
&gt;&nbsp;&nbsp;&nbsp;config='[Kr]&nbsp;4d6.0&nbsp;5s2.0&nbsp;5p0',
&gt;&nbsp;&nbsp;&nbsp;iswitch=3,
&gt;&nbsp;&nbsp;&nbsp;dft='pbe'
&gt;&nbsp;/
&gt;&nbsp;&amp;inputp
&gt;&nbsp;&nbsp;&nbsp;pseudotype=2,
&gt;&nbsp;&nbsp;&nbsp;file_pseudopw='Ru.pbe-rrkjnc.UPF',
&gt;&nbsp;&nbsp;&nbsp;author='TM',
&gt;&nbsp;&nbsp;&nbsp;lloc=0,
&gt;&nbsp;&nbsp;&nbsp;nlcc=.true.,
&gt;&nbsp;&nbsp;&nbsp;rcore&nbsp;=&nbsp;0.9,
&gt;&nbsp;/
&gt;3
&gt;5P&nbsp;&nbsp;2&nbsp;&nbsp;1&nbsp;&nbsp;0.00&nbsp;-0.099963&nbsp;&nbsp;2.40&nbsp;&nbsp;2.40&nbsp;&nbsp;0.0
&gt;4D&nbsp;&nbsp;3&nbsp;&nbsp;2&nbsp;&nbsp;6.00&nbsp;&nbsp;0.00&nbsp;&nbsp;1.90&nbsp;&nbsp;2.40&nbsp;&nbsp;0.0
&gt;5S&nbsp;&nbsp;1&nbsp;&nbsp;0&nbsp;&nbsp;2.00&nbsp;&nbsp;0.00&nbsp;&nbsp;2.30&nbsp;&nbsp;2.40&nbsp;&nbsp;0.0
&gt;--------------------------------------------------------------------------
&gt;
&gt;If&nbsp;the&nbsp;5P&nbsp;energy&nbsp;is&nbsp;set&nbsp;to&nbsp;0.00&nbsp;(&nbsp;which&nbsp;means&nbsp;energy&nbsp;of&nbsp;all-electron
&gt;calculation&nbsp;),&nbsp;the&nbsp;a&nbsp;axis&nbsp;of&nbsp;result&nbsp;is&nbsp;identical&nbsp;to&nbsp;that&nbsp;when&nbsp;the&nbsp;energy&nbsp;is
&gt;set&nbsp;to&nbsp;-0.09963&nbsp;(&nbsp;the&nbsp;all&nbsp;electron&nbsp;result&nbsp;copied&nbsp;from&nbsp;ld1.x&nbsp;output&nbsp;).
&gt;However,&nbsp;in&nbsp;.UPF&nbsp;file,&nbsp;2&nbsp;wavefunctions&nbsp;and&nbsp;3&nbsp;projectors&nbsp;are&nbsp;generated&nbsp;if&nbsp;the
&gt;energy&nbsp;is&nbsp;0.00,&nbsp;all&nbsp;of&nbsp;4D,&nbsp;5S&nbsp;and&nbsp;5P&nbsp;will&nbsp;appear&nbsp;in&nbsp;PDOS&nbsp;(&nbsp;by&nbsp;projwfc.x&nbsp;),
&gt;but&nbsp;only&nbsp;2&nbsp;projectors&nbsp;are&nbsp;obtained&nbsp;otherwise&nbsp;and&nbsp;5P&nbsp;will&nbsp;not&nbsp;appear&nbsp;in
&gt;further&nbsp;PDOS&nbsp;calculation.&nbsp;I&nbsp;don't&nbsp;know&nbsp;how&nbsp;to&nbsp;make&nbsp;PDOS&nbsp;of&nbsp;all&nbsp;of&nbsp;4D,&nbsp;5S&nbsp;and
&gt;5P&nbsp;if&nbsp;the&nbsp;energy&nbsp;is&nbsp;not&nbsp;0.00.&nbsp;Can&nbsp;anyone&nbsp;give&nbsp;some&nbsp;advices&nbsp;?&nbsp;Thanks.
&gt;
&gt;Best&nbsp;regards,
&gt;
&gt;Wu&nbsp;F
&gt;
&gt;-----------------------------------------------------------
&gt;F,&nbsp;Wu
&gt;College&nbsp;of&nbsp;Chemistry&nbsp;and&nbsp;Molecular&nbsp;Engineering
&gt;Peking&nbsp;University
&gt;----------------------------------------------------------
&gt;
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