[Pw_forum] how i can find tetragonal phase with PZT structure

[Lorenzo Paulatto]

In data 15 ottobre 2009 alle ore 17:17:36, mtt physics  
<mtt_turion at hotmail.com> ha scritto:
> I have a problem with calculate c/a for tetragonal phase

Deat mtt,
it is actually very easy: just take c and divide it by a, that's the  
number you are looking for!

Now, seriously; if you want some helpful advice you should provide more  
information about your problem. E.g. the input/output of your calculation,  
the kind of system, the pseudopotential you are using.

Have you had a look at the example files? They used to be bundled together  
with the code, but they became too big, you can download them from here:  
<https://qe-forge.org/frs/?group_id=10&release_id=52>

Finally, the videos from a 2-week series of lectures on how to use  
quantum-espresso has recently been published on-line: you can find them  
here: <http://media.quantum-espresso.org/santa_barbara_2009_07/index.php>.  
Please take some time watching at least the first few (by Baroni,  
Narasimhan, de Gironcoli and Dal Corso),they provide the very basic  
knowledge you really need to have before starting with electronic  
structure calculations. It is boring, I know, but it pays back in saved  
time.

best regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

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