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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Dear CPMD-lists,</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I’d like to calculate hydro-carbon molecule, so I need
Carbon and Hydrogen Pseudo Potentials.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>As we know well, in the PP library of CPMD there are many
kinds of PPs.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I chose SG & MT PP with BLYP & PBE functionals.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>But what I am confused it LMAX and LOC of Carbon.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>For MT PP, I’d like to use KLEINMAN-BYLANDER method
for non-local part integration. So I need to know which angular momentum should
be set as local.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>At MT PP files, they implements by D angular momentum, but
Carbon has 1S2 2S2 2P2 system. So should I set LMAX to D? Or LMAX=P?</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>When I set LMAX=P means, P is considered as local, on the
other side, if I set S as local, in both case KB method might lose one
angular momentum.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>For SG PP, I heard that no need of above non-local part
integration method. Then is it mean the LMAX should be set as D.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Also, for C_MT_BLYP PP case, there are two – C_MT_BLYP_1.psp
& C_MT_BLYP_2.psp Which one is better? Or any difference?</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>The problem I met is when I calculated C atomic energy with
C_MT_BLYP_2.psp setting LMAX=P, the total energy was -10.xxxx</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>But with C_MT_PBE.psp with LMAX=P LOC=S, I could get the
total energy of -5.xxxx. The both SG PPs give the total energy of
-5.xxxx. I think the problem is on the LMAX and LOC setting. </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Another stupid question is about Hydrogen. I think it should
be set LMAX=S in any kinds of PP. But still MT PP shows another momentum of P. to
be sure, I ask this.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>In summary, Carbon and Hydrogen PP, which angular momentum
should be set LMAX and LOC? </span></font></p>
<p class=MsoNormal style='text-indent:.5in'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>The PPs I am using is </span></font></p>
<p class=MsoNormal style='margin-left:.5in;text-indent:.5in'><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'>C_MT_BLYP_2.psp, C_MT_PBE.psp,
C_SG_BLYP & C_SG_PBE</span></font></p>
<p class=MsoNormal style='margin-left:.5in;text-indent:.5in'><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'> </span></font></p>
<p class=MsoNormal style='margin-left:.5in;text-indent:.5in'><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'>H_MT_BLYP.psp, H_MT_PBE.psp,
C_SG_BLYP & C_SG_PBE</span></font></p>
<p class=MsoNormal style='margin-left:.5in;text-indent:.5in'><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> Thanks in advance,</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>HONG W.K.</span></font></p>
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