Dear Roberto,
TZTP-TZTP-TZTP refers to the number of basis orbitals, including zetas an
polarization orbitals, generated for each l (s, p and d for iron), i.e. 3 s
orbitals (TZ) + 9 p (these are the orbitals you obtain when polarize the s,
which are similar but not the same as the p) orbitals
Dear Xianlong,
The reference axis for each spin is taken on its atom. You can not choose a
common origin (well, you can but you will have to project it on each atom).
Regards,
Victor
-
Dr. Victor Manuel Garcia Suarez
Research
Dear Xianlong,
If there is no spin orbit the direction of the spin is independent of the
spatial orientation. What only matters is the relative orientation between
different spins. I think that the possibility of including spin orbtit will be
included in the official release of Siesta soon but
Hi,
Try to change it to AUX_OBJS= aux_general.o That file should be in the atom
directory.
Victor
-
Dr. Victor Manuel Garcia Suarez
Research Assistant | Tlf: 0044 - (0)1524 593 995
Physics Department | Fax: 0044 - (0)1524 844
Dear Chaohao
Try these ones:
DZP
Fe 3
n=40 2 P
5.0 0.
n=41 1
5.0
n=32 2
5.2 0.
TZP
Fe 3
n=40 3P 2
7.0 4.6 0.
n=41 3
5.6 5.0 0.
n=32 3
8.0 5.0 0.
Pseudo
pe Iron
Hi,
The reason you need different parameters for zigzag and armchair nanotubes is
that the zigzag are semiconducting whereas the armchair are metallic. So it is
reasonable that you have to use a bigger number of k points to integrate the
Brillouin zone in the last case.
For armchair NT I
of Garcia-Suarez, Victor
Sent: Sat 4/30/2005 15:09
To: SIESTA-L@LISTSERV.UAM.ES
Subject: Re: [SIESTA-L] plotting PDOS
Dear Sandro,
You can try this very simple program I have made. I hope it works.
Victor
-
Victor Manuel Garcia Suarez
Dear Sandro,
You can try this very simple program I have made. I hope it works.
Victor
-
Victor Manuel Garcia Suarez
Research Assistant | Tlf: 0044 - (0)1524 593 995
Physics Department | Fax: 0044 - (0)1524 844 037
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