forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] electron density of Zr crystal

From: Emmanuel Arras <emmanuel.arras@cea.fr>
To: forum@abinit.org
Subject: Re: [abinit-forum] electron density of Zr crystal
Date: Thu, 02 Jul 2009 15:21:33 +0200

works for me :

1st :
symspgr : spgroup= 191 P6/m m m (=D6h^1)
2nd :
symspgr : spgroup= 194 P6_3/m m c (=D6h^4)

have you the same kind of input?

Prasun Sharma Chowdhury a écrit :

c6f464140907020607tb518475hf3952b9850c248cc@mail.gmail.com" type="cite">dear matthieu and all other members of this forum,

the following links show about the xred needed in the input files for P6/mmm and P63/mmc.. but i can't understand what's the prblm with my input file....

prasun

-- 
Emmanuel ARRAS
L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862

acell 2*5 6

rprim 0.5 -0.866025404 0
0.5 0.866025404 0
0 0 1

ntypat 1
znucl 25
natom 1
typat 1
xred
0 0 0

acell 2*5 6

rprim 0.5 -0.866025404 0
0.5 0.866025404 0
0 0 1

ntypat 1
znucl 25
natom 2
typat 1 1
xred
1/3 2/3 1/4
2/3 1/3 3/4

[abinit-forum] electron density of Zr crystal, Prasun Sharma Chowdhury, 07/02/2009
- Re: [abinit-forum] electron density of Zr crystal, matthieu verstraete, 07/02/2009
  - Re: [abinit-forum] electron density of Zr crystal, Prasun Sharma Chowdhury, 07/02/2009
    - Re: [abinit-forum] electron density of Zr crystal, Prasun Sharma Chowdhury, 07/02/2009
      - Re: [abinit-forum] electron density of Zr crystal, Emmanuel Arras, 07/02/2009
        
        Re: [abinit-forum] electron density of Zr crystal, Prasun Sharma Chowdhury, 07/02/2009