<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear Lorenzo,</DIV>
<DIV> </DIV>
<DIV>Thanks for your e-mail.</DIV>
<DIV>I was trying to build the PP as you suggested. According to the paper, it is</DIV>
<DIV>a norm-conserving pseudopotential, so, I used the multiple projector scheme</DIV>
<DIV>(pseudotype=2). I write below the input:</DIV>
<DIV> </DIV>
<DIV>&input<BR> title='Li',<BR> zed=3.,<BR> rel=0,<BR> iswitch=3,<BR> config='[He] 2s1 2p0'<BR> dft='PBE',<BR> /<BR> &inputp<BR> pseudotype=2,<BR> lloc=1,<BR> file_pseudopw='Li2.TM',<BR> zval=3.0,<BR> tm=.true.,<BR> /<BR>3<BR>1S 1 0 2.00 0.00 0.80 0.80<BR>2S 2 0 1.00 0.00 1.00 1.00<BR>2P 2 1 0.00 0.05 1.00 1.00<BR></DIV>
<DIV> </DIV>
<DIV>But, when generating it, a error message appears: </DIV>
<DIV> </DIV>
<DIV> Generating local pot.: lloc=1, matching radius rcloc = 1.0000</DIV>
<DIV><BR> Wfc 1S rcut= 0.800 Estimated cut-off energy= 199.31 Ry<BR> This function has 0 nodes for 0 < r < 0.800</DIV>
<DIV><BR> Wfc 2S rcut= 1.001 Estimated cut-off energy= 219.31 Ry<BR> l= 0 Node at 0.83018037<BR> This function has 1 nodes for 0 < r < 1.001<BR> from compute_phi : error # 1<BR> phi has nodes before r_c<BR> </DIV>
<DIV>I think that it is because the 2s orbital has a node before rc=1.00. But, Yao et al</DIV>
<DIV>say they used a cutoff radii of 1.0 for the 2s orbital.</DIV>
<DIV> </DIV>
<DIV>They also say that they generated it using the QE package.</DIV>
<DIV> </DIV>
<DIV>Thank you very much in advance,</DIV>
<DIV> </DIV>
<DIV>Elena</DIV>
<DIV> </DIV>
<DIV>Elena Junquera Redondo</DIV>
<DIV> </DIV>
<DIV>Facultad de Ciencias</DIV>
<DIV>Universidad Complutense de Madrid</DIV>
<DIV> </DIV>
<DIV><BR><BR>--- El <B>lun, 16/11/09, Lorenzo Paulatto <I><paulatto@sissa.it></I></B> escribió:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid"><BR>De: Lorenzo Paulatto <paulatto@sissa.it><BR>Asunto: Re: [Pw_forum] Li pseudopotential<BR>Para: "PWSCF Forum" <pw_forum@pwscf.org><BR>Fecha: lunes, 16 de noviembre, 2009 10:09<BR><BR>
<DIV class=plainMail>Replying to message "[Pw_forum] Li pseudopotential" from Elena Redondo <BR>(16/11/09):<BR>> PBE norm-conserving pseudopotential for Li<BR>> ...<BR>> It includes 1s,2s and 2p in the valence with small core radius of <BR>> 0.8,1.0 and 1.0.<BR>> Any information would be appreciated.<BR><BR>Dear Elena, what you have should be all you need to regenerate it. Just <BR>take file atomic_doc/pseudo_library/PBE/SR/H.pbe-rrkjus.in in QE, adapt it <BR>to Lithium and change the radii to suit your needs.<BR><BR>If you have any problem, ghost states or similar please ask again.<BR><BR>best regards<BR><BR><BR><BR>-- <BR>Lorenzo Paulatto<BR>SISSA & DEMOCRITOS (Trieste)<BR>phone: +39 040 3787 511<BR>skype: paulatz<BR>www: <A href="http://people.sissa.it/~paulatto/" target=_blank>http://people.sissa.it/~paulatto/</A><BR><BR> *** save italian brains
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