<html><body><div style="color:; background-color:; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear All,</div><div> 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.</div><div><br></div><div> &control<br> calculation='scf'<br> restart_mode='from_scratch',<br> pseudo_dir = '/home/adebambo/espresso-4.2.1/pseudo/',<br> outdir='./'<br> prefix='Ni-Al'<br> tstress = .true.<br> tprnfor = .true.<br> /<br> &system<br> ibrav = 3, celldm(1) =5.44 nat= 2, ntyp= 2,<br> ecutwfc = 15,
ecutrho = 300.0<br> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05<br> /<br> &electrons<br> diagonalization='cg'<br> mixing_beta = 0.7<br> /<br>ATOMIC_SPECIES<br> Ni 58.69 Ni.pz-nd-rrkjus.UPF<br> Al 26.98 Al.pz-vbc.UPF<br><br>ATOMIC_POSITIONS<br> Ni 0.00 0.00 0.00<br> Al 0.50 0.50 0.50<br>K_POINTS (automatic)<br> 4 4 4 0 0 0<br></div><div><br></div><div>Thanks.</div><div><br></div><div>Adebambo Paul Olufunso PhD student,</div><div>Department of Physics,</div><div>University of Agriculture Abeokuta,</div><div>Nigeria.</div><div><br></div></div></body></html>