Hello all,
I have a question concerning the broadening parameter within the PDOS
block. I understand that the larger this value,
the smoother the resulting PDOS curve
Dear Tom,
this is correct.
and the larger the possibility one loses information concerning
peaks that may have been
Dear SIESTA users,
how to generate output for multiple LDOS, each one with its own Uinitial
and Ufinal?
The system is quite large (about 200 Si atoms) and it takes a long time for
SCF to get solution.
And then I got only one LDOS for single Uinitial and Ufinal values.
Should I save some values
Hi Ruslan
you can use the old .DM file to make and it will converge within couple of
iteration. Though it still take while to produce the results.
add in your output
DM.UseSaveDM .true.
and include the old SystemLabel.DM in the same directory in which you are
running your
Deal All,
I know tried to replace the V atom with a C instead. After many CG steps, the
same problem in the SCF run suddenly occured. Can it be an issue of compilation?
-Joachim
-Original Message-
From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta
[mailto:[EMAIL
Deal All,
I know tried to replace the V atom with a C instead. After many CG steps,
the same problem in the SCF run suddenly occured. Can it be an issue of
compilation?
-Joachim
Dear Joachim,
let's be systematic:
1) can you please confirm that the problem is not due to what I suggested
to
Hi all,
I've got a (silly, I'd say) question regarding the subroutine reclat. I
wanted to see the cartesian components of the reciprocal lattice vectors.
when I take a supercell of graphene with
lattice vectors along x and y, I get:
reclat: Unit cell vectors (Bohr):
a1:
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