[Pw_forum] some problem with ld1.x

Lorenzo Paulatto paulatto at sissa.it
Fri Nov 13 15:25:55 CET 2009

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

     *** save italian brains ***

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