<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear Paul, <br></span></div><div><span> I think one of your pseudopotential need to be change for conformity. I try to run pw.x for your input file</span></div><div><span>and noticed that there is overlapping between the two atoms. This the program complained. It is as <br></span></div><div><span>a result of this that you are only seeing one atom in the matrix. </span></div><div> </div><div>Adetunji Bamidele Ibrahim<br>Department of physics,University of Agriculture,<br>Abeokuta, Ogun State,Nigeria.<br></div> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight: bold;">From:</span></b> Paul Funso
<funsopaul@yahoo.com><br> <b><span style="font-weight: bold;">To:</span></b> "pw_forum@pwscf.org" <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Saturday, January 7, 2012 8:47 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] Atomic position for Ni-Al alloy with BCC structure<br> </font> <br>
<div id="yiv1119176073"><div><div style="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></div></div><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a
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