<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:12pt"><div>Hello,</div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">I have been running tests of PBE pseudopotentials using an F2 molecule within a cubic box. For pbe-n-kjpaw, pbe-n-rrkjus and both of their relativistic equivalents, the convergence graph is very strange. There is not a smooth decline in the graph, it actually dips to a minimum around 35Ry, and does not satisfactorily converge until around 70Ry. I have not seen a graph such as this for convergence before, any advice would be appreciated.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px;
font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Here is my input:</div><br>&control<br> prefix='testf',<br> pseudo_dir='/home/chemeng/Benjamin/ppots'<br> outdir = '/home/chemeng/Benjamin/PVDF/test',<br> /<br> &system <br> ibrav= 1, celldm(1) =10, nat=2, ntyp= 1,<br> ecutwfc = 100 ,<br> /<br> &electrons<br> /<br> /<br>ATOMIC_SPECIES<br>F 18.998 F.pbe-n-rrkjus_psl.0.1.UPF<br>ATOMIC_POSITIONS (crystal)<br>F 0.000000000 0.00000000 0.000000000<br>F 0.0 0.0 0.268<br>K_POINTS automatic<br>4 4 4 0 0 0<br><br><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color:
rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Thanks.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Benjamin Smith</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Visiting Researcher</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Chemical and Process Eng.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Uni. of
Strathclyde</div></div></body></html>