Hi, all,
After I read the output of my calculation line by line, I have two
questions and is seeking your help.
I am a new comer of siesta, if the questions take too much time of you, I
wish you can kindly give me the clues that
I can get them through reading papers.
1) In generating polarization orbitals, the program generates the
perturbative polarizatioin orbitals by default,
when chose nodes or split.
Here, I want to know how to generate the polarization orbital using
atomic Pao's higher angular momentum
with suitable confinement? In the manual, two means were supplied to
generate polarization orbitals.
The following questions come from the excerpt of the output at attached to
the end of this letter.
2) comcore: Pseudo-core radius Rcore= 2.496399
What's the meaning of pseudo-core radius? This output line only
occoured when partial core correction was chosen in pseudopotential
geneartio. this Rcore=2.496399 is not core radii ( I set as 1.70 Bohr
in pseudopoential geneartion input), nor cutoff radius set in Pao.basis.
3) VLOCAL1: 99.0% of the norm of Vloc inside 15.502 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 35.330 Ry
What do above two lines mean? Do they related with the basis chosen for
Kleinman-Bylander projectors?, similar like
that setting the energy range for plane wave orbital?
4) Atom: Maximum radius for local-pseudopot. charge 2.01846
What's the meaning of the maximum radius for local-pseudopotential?
does this mean the radius of psdudopotentail after I considered the partical
core correction?
However, this radius is larger than the core radii, in fact it should
be smaller than the defined core radii.
Your advice will be greatly appreciated.
Best regards,
David, Changyong
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David, Changyong XIAO, Research Fellow
Department of Chemistry, National University of Singapore
3 Science Drive, Singapore 117542, Singapore
Tel: (65)6874-7880; Fax: (65)-6779-1691
E-mail: [EMAIL PROTECTED]
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ATOM: CALLED FOR S (Z = 16)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
read_vps: Pseudopotential generated from a relativistic atomic calculation
read_vps: There are spin-orbit pseudopotentials available
read_vps: Spin-orbit interaction is not included in this calculation
read_vps: Valence configuration (pseudopotential and basis set generation):
3s( 2.00) rc: 1.69
3p( 4.00) rc: 1.69
3d( .00) rc: 1.69
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
comcore: Pseudo-core radius Rcore= 2.496399
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
VLOCAL1: 99.0% of the norm of Vloc inside 15.502 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 35.330 Ry
ATOM: Maximum radius for local-pseudopot. charge 2.01846
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