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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120107/7f206c19/attachment.htm
