[Pw_forum] Atomic position for Ni-Al alloy with BCC structure

[bamidele ibrahim]

Dear Paul, 

  I think one of your pseudopotential need to be change for conformity. I try to run pw.x for your input file
and noticed that there is overlapping between the two atoms. This the program complained. It is as 

a result of this that you are only seeing one atom in the matrix.   

 
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.


________________________________
 From: Paul Funso <funsopaul at yahoo.com>
To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> 
Sent: Saturday, January 7, 2012 8:47 PM
Subject: [Pw_forum] Atomic position for Ni-Al alloy with BCC structure
 

Dear All,
 I am working on BCC NI-Al alloy, which has a CsCl structure with ibrav = 3 and atomic position 0 0 0 for Ni atom and  0.5 0.5 0.5 for Al atom. I am using xcrysden to view the structure, I only see Ni atoms and with no Al atom in the matrix. Can anybody please tell me where I am going wrong. I have my input file below.

 &control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = '/home/adebambo/espresso-4.2.1/pseudo/',
    outdir='./'
    prefix='Ni-Al'
    tstress = .true.
    tprnfor = .true.
 /
 &system
    ibrav = 3, celldm(1) =5.44 nat= 2, ntyp= 2,
    ecutwfc = 15,
 ecutrho = 300.0
    occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
 /
 &electrons
    diagonalization='cg'
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Ni 58.69  Ni.pz-nd-rrkjus.UPF
 Al 26.98  Al.pz-vbc.UPF

ATOMIC_POSITIONS
 Ni  0.00  0.00  0.00
 Al  0.50  0.50  0.50
K_POINTS (automatic)
 4 4 4  0 0 0


Thanks.

Adebambo Paul Olufunso  PhD student,
Department of Physics,
University of Agriculture Abeokuta,
Nigeria.

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