<div dir="ltr">Dear Wien2k community,<div><br></div><div> I am working on a compound with 20 independent atoms, 5 of which are iron and 15 Aluminium, my question is how to plot the density of states resultant from the contribution of all 5 iron atoms and not each of them individually. As it appears the options available will only allow me to calculate the total DOS(contributions from all the atoms) or the total DOS of each individual atom and not for instance the collective contribution of 5 of them.</div>
<div>below is my input file configuration from w2web:</div><div><br></div><div><font color="#0000ff"> please specify which PDOS you want to calculate</font></div><div><font color="#0000ff"><br></font></div><div><font color="#0000ff">You can specify:</font></div>
<div><font color="#0000ff"> total (for plotting 'Total DOS')</font></div><div><font color="#0000ff"> N (to select atom N)</font></div><div><font color="#0000ff"> tot,s,p,d,... (to select a set of PDOS for previously selected atom N)</font></div>
<div><font color="#0000ff"><br></font></div><div><font color="#0000ff">The following PDOS is possible: (Header from Al13Fe4.qtl ):</font></div><div><font color="#0000ff"><br></font></div><div><font color="#0000ff"> ATOM Fe1: 1 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Fe2: 2 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div><div><font color="#0000ff"> ATOM Fe3: 3 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div><div><font color="#0000ff"> ATOM Fe4: 4 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Fe5: 5 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div><div><font color="#0000ff"> ATOM Al1: 6 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div><div><font color="#0000ff"> ATOM Al2: 7 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al3: 8 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div><div><font color="#0000ff"> ATOM Al4: 9 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div><div><font color="#0000ff"> ATOM Al5: 10 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al6: 11 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div><div><font color="#0000ff"> ATOM Al7: 12 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div><div><font color="#0000ff"> ATOM Al8: 13 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al9: 14 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div><div><font color="#0000ff"> ATOM Al10: 15 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div><div><font color="#0000ff"> ATOM Al11: 16 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al12: 17 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div><div><font color="#0000ff"> ATOM Al13: 18 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div><div><font color="#0000ff"> ATOM Al14: 19 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al15: 20 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font> </div><div><br></div><div>can you please inform me on how to plot the density of states arising only from all 5 iron atoms and excluding the contributions from the aluminium atoms such that I can produce a plot for density of states of "Iron".</div>
<div><br></div><div>your help and assistance is truly appreciated.</div><div><br></div><div>with regards,</div><div><br></div><div>Farshad Nejadsattari</div><div><br></div></div>