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Dear all:<BR>
<BR>
I want to generate my own RRKJ type ultrasoft pseudopotential with atomic code in PWSCF,<BR>
I encountered a very confusing situation: <BR>
<BR>
when I chose -0.20Ry as the second energy used to pseudize the 5s orbit, the ld1.x always complains :<BR>
=================================================<BR>
from gener_pseudo : error # 1<BR> too many nodes <BR>
=================================================<BR>
however if I change the energy to be -0.50Ry, the corresponding complain disappeared.<BR>
<BR>
How should I choose these energy parameters to generate a good pseudopotential and how should I have a <BR>
correct understanding of these parameters?<BR>
<BR>
Thanks very much .<BR>
<BR>
Wenmei <BR>
<BR>
My &inputp file is also listed as :<BR>
<BR>
6<BR>4D 3 2 10 0.00 1.00 2.00<BR>4D 3 2 0 -0.20 1.00 2.00<BR>5S 1 0 2 0.00 2.00 2.50<BR>5S 1 0 0 -0.50 2.00 2.50<BR>5P 2 1 3 0.00 2.66 2.98<BR>5P 2 1 0 -0.20 2.66 2.98<BR>
<BR>
<BR>
<BR>
<BR>
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