[Pw_forum] second energy parameter setting in RRKJ USPP
hande at newton.physics.metu.edu.tr
Mon Aug 11 18:36:23 CEST 2008
I usually look at the output of the all-electron calculation and choose an
energy close to the ae orbital energy. Once I manage to generate the
pseudopotential I go as far away as possible from that reference without
upsetting the code.
Hope this helps...
On Tue, 12 Aug 2008, [gb2312] Ã÷ÎÄÃÀ wrote:
> Dear all:
> I want to generate my own RRKJ type ultrasoft pseudopotential with atomic code in PWSCF,
> I encountered a very confusing situation:
> when I chose -0.20Ry as the second energy used to pseudize the 5s orbit, the ld1.x always complains :
> from gener_pseudo : error # 1 too many nodes
> however if I change the energy to be -0.50Ry, the corresponding complain disappeared.
> How should I choose these energy parameters to generate a good pseudopotential and how should I have a
> correct understanding of these parameters?
> Thanks very much .
> My &inputp file is also listed as :
> 64D 3 2 10 0.00 1.00 2.004D 3 2 0 -0.20 1.00 2.005S 1 0 2 0.00 2.00 2.505S 1 0 0 -0.50 2.00 2.505P 2 1 3 0.00 2.66 2.985P 2 1 0 -0.20 2.66 2.98
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