Different cutoff radius for each basis function |
- Date: 2025/04/15 00:09
- Name: Daniel Pozsar
<danielpozsar@student.elte.hu>
- Dear Developers,
I am new to OpenMX and I found this sentence in the documentation: "Our recommendation for the choice of cutoff radius of basis functions is that Fe6.0S.pao is enough for bulks, but Fe8.0S.pao or Fe10.0S.pao is preferable for molecular systems." and looking into it I believe the cutoff is the same for all basis functions, I found his part in the definition:
#
# Pseudo atomic orbitals
#
maxL.pao 3 # default=2
num.pao 15 # default=7
radial.cutoff.pao 4.0 # default=5.0 (Bohr)
height.of.wall 20000.0 # default=4000.0 (Hartree)
rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge
search.LowerE -2.000 # default=-3.000 (Hartree)
search.UpperE 90.000 # default=20.000 (Hartree)
num.of.partition 4000 # default=300
PAO.potential.charge 1.0 # default=0.0
matching.point.ratio 0.66 # default=0.67
Is there a way to define a set of basis, where different orbitals have different cutoff? I am trying to compare the basis with Siesta.
Thank you in advance!
Best,
Daniel Pozsar
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