[Pw_forum] some problem with ld1.x

mohsen modaresi modaresi.mohsen at gmail.com
Fri Nov 13 15:14:42 CET 2009

Dear Lorenzo Paulatto
Thanks fot your answer.
yes you are right i have not enough information about pseudopotential.
about my second question: all of examples work with Si,Al,Fe,Ni,...
i asked that can we work with GaAs or MgO or FeO which have two elements?
and if we can what is our (config) and (zval)?((we have two elements that
have different configuration which configuration must be used?))
and thanks for "atomic_doc"
 best wishes

mohsen modaresi

On Fri, Nov 13, 2009 at 4:52 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:

> Dear Mohsen,
> welcome in the QE community.
> > 1) this is structure that used for si ( config="[Ne] 3s2 3p2 3d-1" ), Si
> > is special case or 3d bands are special or d bands are special? we know
> > that Si structure is  ("[Ne] 3s2 3p2") why they add 3d-1 term to this
> > structure?what it means?
> Well, the fact that Si only has electrons up to 3p in it ground state, for
> an isolated atom, does not imply that the same is true when you put it in
> a compound. The pseudopotential has to keep in account this fact. The
> capacity of a pps to reproduce the characteristic of an atom in a wide
> range of configuration is called transferability. In your specific I guess
> (I cannot say for sure, as you are not providing the necessary
> information) that the 3d orbital is used to generate the local potential.
> > 2) this example is about Si, if we have a structure like GaAS what is our
> > (config)? we must work with Ga configuration or As configuration? what is
> > (zval)?
> I don't understand what you are asking here.
> > I have this problems becuse i have only one example, Can any body get me
> > inpute file for ld1.x?
> > Thanks
> There is a whole bunch of them in the Quantum-ESPRESSO distribution; have
> a look a the directory atomic_doc and its subdirectories; I would also
> advise you to read Paolo Giannozzi's guide on pps generation
> pseudo_guid.tex, which you can find in the aforementioned directory.
> best regards
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
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