> Has anyone had experience using SIESTA to calculate degenerate
> frequencies?
> Even if I force exact symmetry in the unit cell, I get very non-degenerate
> frequencies when they should be identical. Could I be doing something
> wrong
> or is this a numerical limitation with SIESTA?
>
> Thanks,
>
> Dear all,
> when i compiling the rho2xsf.f , there are somr error notes:
>
> rho2xsf.f(160): (col. 15) remark: LOOP WAS VECTORIZED.
> /tmp/ifortiXeCLr.o: In function `MAIN__':
> rho2xsf.f:(.text+0x753): undefined reference to `test_xv_'
> rho2xsf.f:(.text+0xb53): undefined reference to `rea
Dear All,
I am a new user of Siesta. I am working on graphene and Zigzag Carbon
nanotubes. I am trying to make the basis set and pseudopotentials for
carbon myself and I have 2 questions:
1. What is exactly the ionic charge in the PAO.Basis block?
%Block PAO.Basis
C3 .35201 (ionic
I would like to optimise a 2-dimensional sheet with a sufficient vacuum slab to
keep it non-interacting in in Z direction.
The description of the required routine "constr" for imposing constraints is
rather terse... Could somebody tell me how to freeze the Z direction of the
cell dimensions, but n
%block GeometryConstraints
stress 3 4 5
%endblock GeometryConstraints
You might want to read the manual carefully.
Hui
Herbert Fruchtl wrote:
I would like to optimise a 2-dimensional sheet with a sufficient vacuum slab to
keep it non-interacting in in Z direction.
The description of the requ
>
> Dear Andrei Postnikov:
Thank you very much for your kindly reply. certainly, want compile the
rho2xsf as a standalone code for converting SIESTA results (structure,
charge densities, molecular dynamics, phonons, Fermi surfaces) for
vizualization with XCrySDen .
I have updated the Sies2xs
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