[Pw_forum] Structural properties

[KangYun Song]

Dear Nicola:
        The lattice parameter from output is:
CELL_PARAMETERS (alat=  5.07500000)
   1.000458212   0.000000000   0.000000000
  -0.500229106   0.866422227   0.000000000
   0.000000000   0.000000000   1.636876279
It means 
   acosx/5.075   acosy/5.075   acosz/5.075
   bcosx/5.075   bcosy/5.075   bcosz/5.075
   cosx/5.075    ccosy/5.075   ccosz/5.075
 
Last example is:
   a=1.000458212*5.075,
   c=1.636876279*5.075

Yun Song,Kang
Department Physical Science and Technology of  Inner Mongolia University.
 



Date: Tue, 1 Nov 2011 10:19:55 -0200
From: arvifis at gmail.com
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Structural properties

Dear Nicolar, what kind of calculate are you doing..?? relax or vc-relax ..??

Please write your affiliation 

PhD std Arles V. Gil Rebaza
IFLP - Argentina


2011/11/1 nicolas bruno <nbruno014 at gmail.com>

Dear all,

I am a new user of  QE and I want to calculate the structural
properties for AlN, could someone direct me for this in particular how
interpret the output to get the lattice parameter?
Thanks in advance.
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