[Pw_forum] some problem with ld1.x
modaresi.mohsen at gmail.com
Fri Nov 13 15:39:01 CET 2009
Thanks for your help
actually i am confused, but i think that your links can help me.
Thanks for your frindly advise.
On Fri, Nov 13, 2009 at 5:25 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:
> In data 13 novembre 2009 alle ore 15:14:42, mohsen modaresi
> <modaresi.mohsen at gmail.com> ha scritto:
> > 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"
> Dear Mohsen,
> ld1.x is "only" a pseudopotential generation program, it only computes
> isolated atoms. The pseudopotentials are then used by pw.x (ground state
> code) or cp.x (Car-Parrinello code) to simulate complex material. Normally
> you don't generate the pps yourself, but you take them from publicly
> available databases, such as the one provided by QE:
> <http://www.quantum-espresso.org/pseudo.php>. Generating the
> pseudopotential yourself requires a certain knowledge of the mechanism and
> a lot of patience.
> I see that you are a bit confused about all this DFT business, I think you
> could really benefit from watching the videos from the first few days of
> tutorial, available here:
> 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/>
> *** save italian brains ***
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