Dear all,
I am trying to generate pseudopotential of Tb, but failed. There is no
examples in database. Has anyone tried this before? Here is what I got
when the generation goes wrong.
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error in gamfind (aka v0pp) - delta not found
stop parameter = 861
===============================================
And my input file is as follow,
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# Pseudopotential generation for Terbium(65, 4f9 5d0 6s2)
# pe: complicated generation with partial core correction
#
pe Terbium
tm2 3.0 # PS flavor, logder R
n=Tb c=pb # Symbol, XC flavor,{ |r|s}
0.0 0.0 0.0 0.0 0.0 0.0
11 4 # norbs_core, norbs_valence
6 0 2.00 0.00 # 6s2
6 1 0.00 0.00 # 6p0
5 2 0.00 0.00 # 5d0
4 3 9.00 0.00 # 4f9
1.90 0.00 1.90 1.90 0.00 0.70
#
# Last line (above):
# rc(s) rc(p) rc(d) rc(f) rcore_flag rcore
================================================================
Thank you!
Sincerely,
Teng Yang
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Teng Yang, Ph.D.
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Magnetism and Magnetic Materials Division
Institute of Metal Research
Chinese Academy of Sciences
72 Wenhua Road,Shenyang 110016, China
+86-24-83978119 (office)
+86-15998154791 (mobile)
+86-24-23891320 (FAX)
[email protected]
http://www.pa.msu.edu/~yang
http://www.msu.edu/~yangteng
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