Hello Siesters
I have a question related to Basis (SZ,DZ etc).
If I am doing some calculations and I dont generate my own basis functions
and just mention DZP or SZP etc in Siesta inputfile then siesta will
automatically generate the basis using the default values.
Is it right way to use basis generated by Siesta or we must generate our own
basis ?
will it effect my calculation(lattice constnat, DOS etc) if I use Siesta
basis or my own basis.
Thnak you
Mic.
Alberto Garcia <[EMAIL PROTECTED]> wrote:
This was discussed a while ago on the list. Here is a copy of the
exchange:
El 08/04/2006, a las 23:18, Marcos Verissimo Alves escribi?
> Hi all,
>
> I tried using the pdos utility on a pretty large PDOS file: 127
atoms,
> spin-polarized, 2s and 2p orbitals, DZP basis set. However, I get
> (what I
> assume to be) an error:
>
> Found nspin element
> NOTE: Spin polarized system
> There will be two PDOS columns in the output file
> data array full
>
> How can I solve this problem?
It seems that you have too dense an energy grid, and you have
overflowed the
already quite generous (N=4000) data arrays in Util/pdosxml/m_pdos.f90
You can change that value in the code and recompile pdos.
AG
On 9/11/06, Anders Odell wrote:
>
>
> Hello
>
> I´m trying to use the program pdos. I can run the test
h2o_dos.PDOS and get
> an output file but when I try on my own system I get the following
error:
>
> $ pdos DTE.PDOS > data
> Found nspin element
> data array full
>
> My PDOS file is quite large, 12 M. Could this be the problem?
>
> /Anders
El 11/09/2006, a las 11:09, Anders Odell escribi?
> Hello
>
> I´m trying to use the program pdos. I can run the test h2o_dos.PDOS
> and get an output file but when I try on my own system I get the
> following error:
>
> $ pdos DTE.PDOS > data
> Found nspin element
> data array full
>
> My PDOS file is quite large, 12 M. Could this be the problem?
>
> /Anders
>
---------------------------------
Talk is cheap. Use Yahoo! Messenger to make PC-to-Phone calls. Great rates
starting at 1¢/min.
