[Pw_forum] some problem with ld1.x

Lorenzo Paulatto paulatto at sissa.it
Fri Nov 13 14:52:44 CET 2009

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
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

     *** save italian brains ***

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